Date: 20/12/2020 21:21:12 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : pyridine.restart Task server running : tcp://172.28.0.70:41279 * mo_num 109 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.063606 s ] [ CPU TIME: 5.331620 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.075483 s ] [ CPU TIME: 6.149726 s ] <<<<< .. * N_int 2 MO map initialized: 17973010 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.078503 s ] [ CPU TIME: 6.358500 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.080251 s ] [ CPU TIME: 6.479411 s ] <<<<< .. AO map initialized : 22247785 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011478 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.087075 s ] [ CPU TIME: 6.933364 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011509 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.090300 s ] [ CPU TIME: 7.148195 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011547 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.095235 s ] [ CPU TIME: 7.438118 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011593 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.099497 s ] [ CPU TIME: 7.699248 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011776 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.104245 s ] [ CPU TIME: 8.019212 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.011776 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.105341 s ] [ CPU TIME: 8.095204 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.013248 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.197988 s ] [ CPU TIME: 12.708687 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.013386 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.201917 s ] [ CPU TIME: 12.962669 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.013412 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.205854 s ] [ CPU TIME: 13.217032 s ] <<<<< .. .. >>>>> [ RES MEM : 0.013424 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.209201 s ] [ CPU TIME: 13.433614 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 -1.409999 C 6.000000 0.000000 1.193268 -0.698884 C 6.000000 0.000000 -1.193268 -0.698884 C 6.000000 0.000000 1.139840 0.691474 C 6.000000 0.000000 -1.139840 0.691474 N 7.000000 0.000000 0.000000 1.390566 H 1.000000 0.000000 0.000000 -2.490528 H 1.000000 0.000000 2.147235 -1.204542 H 1.000000 0.000000 -2.147235 -1.204542 H 1.000000 0.000000 2.053520 1.271833 H 1.000000 0.000000 -2.053520 1.271833 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 137.213602066040 MB Number of AO integrals : 11653582 cpu time : 411.382700000000 s wall time : 6.61037611961365 s ( x 62.2328733730273 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.150097 GB ] [ VIRT MEM : 5.217934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.745131 s ] [ CPU TIME: 419.980749 s ] <<<<< .. Buffers : 44.88361 MB / core 13.91304 % in 4.97455191612244 s 193.373756408691 MB Molecular integrals provided: Size of MO map 194.471492767334 MB Number of MO integrals: 10184845 cpu time : 403.383188000000 s wall time : 6.86177110671997 s ( x 58.7870364263467 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.829990 GB ] [ VIRT MEM : 5.962658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.580692 s ] [ CPU TIME: 823.071825 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.829990 GB ] [ VIRT MEM : 5.962658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.582982 s ] [ CPU TIME: 823.234302 s ] <<<<< .. * Number of determinants 41943023 * Dimension of the psi arrays 41943023 Read psi_coef 41943023 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.452438 GB ] [ VIRT MEM : 6.588642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98.610573 s ] [ CPU TIME: 2022.727684 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.452438 GB ] [ VIRT MEM : 6.588642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98.611242 s ] [ CPU TIME: 2022.728159 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 3.952503 GB ] [ VIRT MEM : 9.088650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 434.300075 s ] [ CPU TIME: 6660.183435 s ] <<<<< .. .. >>>>> [ RES MEM : 3.952576 GB ] [ VIRT MEM : 9.088650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 434.381334 s ] [ CPU TIME: 6663.150981 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 3.952576 GB ] [ VIRT MEM : 9.088650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 434.382170 s ] [ CPU TIME: 6663.209273 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 5.200367 GB ] [ VIRT MEM : 10.338654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 438.442088 s ] [ CPU TIME: 6817.000512 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 438.444660 s ] [ CPU TIME: 6817.164416 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 438.445471 s ] [ CPU TIME: 6817.222631 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 438.447391 s ] [ CPU TIME: 6817.358989 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 438.448139 s ] [ CPU TIME: 6817.412529 s ] <<<<< .. .. >>>>> [ RES MEM : 5.213459 GB ] [ VIRT MEM : 10.352352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 438.463279 s ] [ CPU TIME: 6818.484983 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 3477006 * Number of unique alpha determinants 3488391 .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 12.460163 GB ] [ VIRT MEM : 20.122665 GB ] <<<<< .. .. >>>>> [ WALL TIME: 470.272651 s ] [ CPU TIME: 7433.856590 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 12.460163 GB ] [ VIRT MEM : 20.122665 GB ] <<<<< .. .. >>>>> [ WALL TIME: 470.304040 s ] [ CPU TIME: 7436.080571 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 12.462879 GB ] [ VIRT MEM : 20.188885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 471.210532 s ] [ CPU TIME: 7451.879113 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 12.462879 GB ] [ VIRT MEM : 20.188885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 471.211338 s ] [ CPU TIME: 7451.879625 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 12.463100 GB ] [ VIRT MEM : 20.188885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 471.233687 s ] [ CPU TIME: 7452.188101 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 12.463100 GB ] [ VIRT MEM : 20.188885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 471.599334 s ] [ CPU TIME: 7465.846820 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17508.253158 s ] [ CPU TIME: 1150187.754131 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17508.287615 s ] [ CPU TIME: 1150187.755354 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17508.340753 s ] [ CPU TIME: 1150187.757118 s ] <<<<< .. .. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17508.341029 s ] [ CPU TIME: 1150187.757333 s ] <<<<< .. * Nuclear repulsion energy 206.5219774047318 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 14.782639 GB ] [ VIRT MEM : 25.855652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17508.392095 s ] [ CPU TIME: 1150187.758752 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 17.126633 GB ] [ VIRT MEM : 28.201374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17512.083455 s ] [ CPU TIME: 1150215.735819 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 17.126633 GB ] [ VIRT MEM : 28.201374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17512.104072 s ] [ CPU TIME: 1150215.736631 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.126633 GB ] [ VIRT MEM : 28.201374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17512.204161 s ] [ CPU TIME: 1150215.737935 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 18.376663 GB ] [ VIRT MEM : 29.451378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17513.164191 s ] [ CPU TIME: 1150216.684767 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 18.680523 GB ] [ VIRT MEM : 29.764370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17514.449243 s ] [ CPU TIME: 1150308.929344 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 18.680523 GB ] [ VIRT MEM : 29.764370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17514.504392 s ] [ CPU TIME: 1150312.836204 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 18.680523 GB ] [ VIRT MEM : 29.764370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17514.509450 s ] [ CPU TIME: 1150313.195015 s ] <<<<< .. .. >>>>> [ RES MEM : 18.680523 GB ] [ VIRT MEM : 29.764370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17514.509806 s ] [ CPU TIME: 1150313.220991 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943023 * Number of threads for diagonalization 72 * Memory(Gb) 65.93035046756268 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -247.4464663749 0.006267 0.803E-10 2 -247.4464663753 0.006267 0.260E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 44.311550 GB ] [ VIRT MEM : 77.921566 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51605.621285 s ] [ CPU TIME: 3436236.144433 s ] <<<<< .. .. >>>>> [ RES MEM : 18.374126 GB ] [ VIRT MEM : 29.483559 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51607.823071 s ] [ CPU TIME: 3436243.202485 s ] <<<<< .. * Energy of state 1 -247.4464663752871 * S^2 of state 1 0.6266560210635964E-02 * Saved determinants 41943023 -------------------------------------------------------------------------------- .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 16.813602 GB ] [ VIRT MEM : 27.921570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52143.716852 s ] [ CPU TIME: 3442235.336196 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 16.813602 GB ] [ VIRT MEM : 27.921570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52143.778271 s ] [ CPU TIME: 3442235.752916 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 14.705528 GB ] [ VIRT MEM : 20.682091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52163.975179 s ] [ CPU TIME: 3442707.104089 s ] <<<<< .. .. >>>>> [ RES MEM : 14.705528 GB ] [ VIRT MEM : 20.682091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52163.992831 s ] [ CPU TIME: 3442708.356889 s ] <<<<< .. * Number of generators 41930502 .. >>>>> [ RES MEM : 14.705528 GB ] [ VIRT MEM : 20.682091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52164.086659 s ] [ CPU TIME: 3442715.095952 s ] <<<<< .. * Number of selectors 41930502 * Number of comb teeth 100 * Number of core MOs 6 * pt2_n_tasks_max 870 * PT2 Energy denominator -247.4464663752871 .. >>>>> [ RES MEM : 25.958042 GB ] [ VIRT MEM : 31.937351 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52193.353166 s ] [ CPU TIME: 3443941.302822 s ] <<<<< .. * Number of generators 41930502 .. >>>>> [ RES MEM : 25.958042 GB ] [ VIRT MEM : 31.937351 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52193.443746 s ] [ CPU TIME: 3443941.393118 s ] <<<<< .. * Number of selectors 41930502 * Number of comb teeth 100 * pt2_n_tasks_max 870 * Number of tasks 42704921 * Number of fragmented tasks 11829 * Number of threads for PT2 72 * Memory (Gb) 40.93905926324427 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= * Number of virtual MOs 0 * Number of active MOs 103 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 50.215664 GB ] [ VIRT MEM : 56.235943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52327.248147 s ] [ CPU TIME: 3445435.391642 s ] <<<<< .. 3 -247.5283070214 0.302E-02 0.6494679359 0.0105918249 5116.2676 4 -247.5282587466 0.186E-02 0.6472444001 0.0106127102 6120.7234 5 -247.5275820325 0.158E-02 0.6405970663 0.0105427927 7198.6860 6 -247.5280101824 0.141E-02 0.6443807429 0.0105931300 8165.0990 7 -247.5289920610 0.156E-02 0.6538687453 0.0106960761 8935.4554 8 -247.5300019005 0.180E-02 0.6615973574 0.0108352858 9857.8132 9 -247.5297112344 0.159E-02 0.6591519663 0.0107947115 10781.8518 10 -247.5296012088 0.142E-02 0.6581660276 0.0107807000 10961.2532 11 -247.5298637434 0.130E-02 0.6603938951 0.0108099614 11304.9695 12 -247.5299318363 0.112E-02 0.6618400101 0.0108054551 11993.5880 13 -247.5298469002 0.103E-02 0.6616305962 0.0107896879 12230.9880 14 -247.5299972233 0.968E-03 0.6638247121 0.0107956353 12871.5986 15 -247.5300763892 0.915E-03 0.6646698648 0.0108042349 13209.1605 16 -247.5299743684 0.861E-03 0.6635640218 0.0107957161 13471.5317 17 -247.5301320721 0.824E-03 0.6658023499 0.0108034152 13921.1360 18 -247.5300971368 0.776E-03 0.6652047131 0.0108050966 14010.1035 19 -247.5301793173 0.766E-03 0.6651839914 0.0108258130 14791.5412 20 -247.5303403131 0.744E-03 0.6663476574 0.0108512649 15548.5713 21 -247.5302948170 0.709E-03 0.6657990994 0.0108499561 16080.3439 23 -247.5303574315 0.636E-03 0.6655580932 0.0108678724 16203.7999 24 -247.5302705484 0.615E-03 0.6647438821 0.0108566769 16677.7022 25 -247.5302895286 0.588E-03 0.6645715343 0.0108633795 16848.6257 26 -247.5302596098 0.565E-03 0.6644010650 0.0108602039 16978.8306 27 -247.5303855392 0.559E-03 0.6656724703 0.0108736581 17709.2224 28 -247.5302576795 0.553E-03 0.6643587629 0.0108604418 18356.1881 29 -247.5302071931 0.536E-03 0.6640329678 0.0108519090 18917.6365 30 -247.5303074401 0.528E-03 0.6647989215 0.0108651858 19522.1032 31 -247.5303265920 0.495E-03 0.6648496969 0.0108689231 19695.1859 32 -247.5302959065 0.480E-03 0.6645604556 0.0108654598 20330.4520 33 -247.5302814036 0.466E-03 0.6642728726 0.0108654652 20523.2680 34 -247.5302643816 0.446E-03 0.6639004490 0.0108659169 21283.8850 35 -247.5302465503 0.433E-03 0.6636593083 0.0108650866 21561.8275 36 -247.5302447257 0.421E-03 0.6638643359 0.0108623207 21782.9761 37 -247.5301757492 0.393E-03 0.6634101137 0.0108517622 21895.4560 38 -247.5301985192 0.383E-03 0.6636320201 0.0108541126 22064.9095 39 -247.5301842439 0.373E-03 0.6636110828 0.0108506007 22300.8159 40 -247.5301645067 0.352E-03 0.6637018820 0.0108438928 22569.8440 41 -247.5301136162 0.347E-03 0.6632271960 0.0108386050 22972.1811 42 -247.5301227961 0.339E-03 0.6631581641 0.0108417035 23415.0063 43 -247.5300915827 0.332E-03 0.6627355836 0.0108403895 23946.7800 44 -247.5301165346 0.340E-03 0.6630568210 0.0108412083 24464.9139 46 -247.5301330028 0.326E-03 0.6633005802 0.0108415663 24548.8331 47 -247.5300986169 0.326E-03 0.6630991872 0.0108357646 24858.1431 48 -247.5300876402 0.319E-03 0.6627893878 0.0108371253 25020.2340 49 -247.5300580015 0.314E-03 0.6626329139 0.0108324211 25418.7451 50 -247.5300231399 0.304E-03 0.6620411941 0.0108330448 25441.9381 51 -247.5299810456 0.301E-03 0.6617939704 0.0108266119 25696.8581 52 -247.5300410798 0.299E-03 0.6621666847 0.0108357397 25907.0460 53 -247.5299751135 0.300E-03 0.6614884215 0.0108293739 26270.4804 55 -247.5301194846 0.314E-03 0.6628851991 0.0108451632 26395.6900 56 -247.5301103050 0.309E-03 0.6629151271 0.0108433218 26678.7321 58 -247.5301140201 0.300E-03 0.6630289952 0.0108424400 26859.8173 59 -247.5300695299 0.298E-03 0.6625887544 0.0108378315 27238.8120 60 -247.5300062326 0.300E-03 0.6620517941 0.0108297523 27264.7798 61 -247.5300197087 0.281E-03 0.6619480035 0.0108350600 27578.9900 63 -247.5300531542 0.275E-03 0.6623926558 0.0108371572 27737.8840 64 -247.5300560468 0.271E-03 0.6623122619 0.0108389073 27861.5891 65 -247.5300587925 0.266E-03 0.6624054818 0.0108385144 27952.3622 67 -247.5299891862 0.260E-03 0.6618250884 0.0108302330 28026.3950 68 -247.5299718105 0.257E-03 0.6617334871 0.0108275790 28252.6580 69 -247.5299493174 0.254E-03 0.6615373738 0.0108247570 28449.0850 70 -247.5298853469 0.253E-03 0.6609965322 0.0108165999 28706.5251 71 -247.5298651607 0.251E-03 0.6607884363 0.0108144880 28796.8130 72 -247.5298714102 0.247E-03 0.6608163166 0.0108155276 29102.2164 73 -247.5298540763 0.244E-03 0.6607074974 0.0108127129 29343.6155 75 -247.5298633239 0.241E-03 0.6606817501 0.0108152990 29636.7883 77 -247.5297959360 0.240E-03 0.6598209096 0.0108113342 29737.9501 78 -247.5298073477 0.237E-03 0.6599473056 0.0108120352 29945.7839 79 -247.5298006828 0.233E-03 0.6597701458 0.0108129513 30180.3985 80 -247.5297985493 0.230E-03 0.6597148025 0.0108131182 30200.9860 81 -247.5297921103 0.227E-03 0.6596420453 0.0108125533 30302.8361 82 -247.5297952350 0.225E-03 0.6597016637 0.0108126620 30426.5772 84 -247.5298237877 0.223E-03 0.6599090532 0.0108162085 30635.6252 85 -247.5298148140 0.220E-03 0.6597698327 0.0108157711 30747.9128 86 -247.5298028061 0.218E-03 0.6595377091 0.0108160288 30964.6306 87 -247.5298100302 0.216E-03 0.6595822910 0.0108170920 31127.9519 88 -247.5298083550 0.213E-03 0.6595933069 0.0108166548 31130.4643 89 -247.5299155120 0.237E-03 0.6605881421 0.0108287177 31256.5832 90 -247.5299264203 0.234E-03 0.6608274746 0.0108284342 31303.2290 91 -247.5299920959 0.227E-03 0.6612322388 0.0108386648 31526.4822 92 -247.5299669811 0.226E-03 0.6610055084 0.0108357948 31618.2610 93 -247.5299496537 0.224E-03 0.6608241464 0.0108340886 31755.8651 94 -247.5299353105 0.222E-03 0.6607397604 0.0108319252 31824.7069 95 -247.5299465287 0.220E-03 0.6608814102 0.0108326193 31836.2547 96 -247.5299313498 0.218E-03 0.6607051641 0.0108313551 31986.0172 97 -247.5299478916 0.217E-03 0.6608766310 0.0108330647 32321.8885 100 -247.5300016923 0.213E-03 0.6611930089 0.0108417000 32416.0129 101 -247.5299912038 0.211E-03 0.6610703725 0.0108410442 32435.8160 103 -247.5300074427 0.210E-03 0.6612354459 0.0108428173 32654.4847 104 -247.5299799805 0.209E-03 0.6609385352 0.0108403345 32883.3810 105 -247.5299787239 0.207E-03 0.6609183661 0.0108402891 33036.1401 106 -247.5299688266 0.206E-03 0.6608087088 0.0108393299 33059.8999 107 -247.5299797956 0.204E-03 0.6609099678 0.0108404192 33111.1987 108 -247.5300115871 0.205E-03 0.6613166292 0.0108425970 33125.2387 109 -247.5300209279 0.199E-03 0.6612323898 0.0108463736 33297.3727 110 -247.5300208680 0.198E-03 0.6612270723 0.0108467467 33362.3230 111 -247.5300429237 0.197E-03 0.6614251865 0.0108493216 33509.6037 112 -247.5300651416 0.197E-03 0.6616506876 0.0108517897 33771.2897 114 -247.5300813578 0.196E-03 0.6618154794 0.0108533278 33891.8559 115 -247.5300875427 0.194E-03 0.6618769105 0.0108540613 33968.7479 116 -247.5301024934 0.193E-03 0.6620458504 0.0108553693 34028.3372 118 -247.5300492745 0.189E-03 0.6616957593 0.0108467261 34071.9741 119 -247.5300433975 0.187E-03 0.6616027294 0.0108465658 34213.5765 120 -247.5300219670 0.187E-03 0.6613595867 0.0108447834 34332.5860 122 -247.5300222604 0.185E-03 0.6612817925 0.0108462536 34431.3590 123 -247.5300347611 0.184E-03 0.6613377823 0.0108483055 34640.5403 124 -247.5300273230 0.183E-03 0.6612560756 0.0108475210 34833.2470 125 -247.5300030186 0.183E-03 0.6610595672 0.0108437841 35008.1130 126 -247.5299912294 0.182E-03 0.6610387621 0.0108413908 35171.3760 127 -247.5299775481 0.181E-03 0.6608848546 0.0108401845 35245.9861 128 -247.5299870750 0.180E-03 0.6608923273 0.0108421880 35382.7854 129 -247.5299767744 0.179E-03 0.6608145445 0.0108407871 35423.4041 131 -247.5299739980 0.175E-03 0.6608346338 0.0108396296 35568.2520 132 -247.5299521573 0.175E-03 0.6606010471 0.0108375475 35583.4970 134 -247.5299681383 0.175E-03 0.6608143381 0.0108387189 35747.1529 135 -247.5299541064 0.175E-03 0.6606736744 0.0108373172 35828.0411 136 -247.5299511781 0.173E-03 0.6606244613 0.0108373415 36018.0110 137 -247.5299930930 0.177E-03 0.6611055807 0.0108408473 36122.7120 138 -247.5299769801 0.177E-03 0.6609409577 0.0108392855 36266.3340 139 -247.5299632021 0.176E-03 0.6607938086 0.0108381148 36322.1589 140 -247.5299391909 0.176E-03 0.6605522542 0.0108355143 36348.2700 141 -247.5299300178 0.174E-03 0.6604871133 0.0108339682 36390.9140 142 -247.5299327756 0.173E-03 0.6605078594 0.0108342206 36552.5512 143 -247.5299447774 0.172E-03 0.6606443893 0.0108353063 36793.8634 145 -247.5299687282 0.171E-03 0.6608830877 0.0108376285 36807.4672 146 -247.5299774497 0.167E-03 0.6608584171 0.0108402150 36948.6320 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 29.920055 GB ] [ VIRT MEM : 33.393810 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89401.227079 s ] [ CPU TIME: 6017545.865525 s ] <<<<< .. * Number of generators 41930502 .. >>>>> [ RES MEM : 29.920055 GB ] [ VIRT MEM : 33.393810 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89401.317963 s ] [ CPU TIME: 6017545.955727 s ] <<<<< .. * Number of selectors 41930502 * Number of comb teeth 100 * pt2_n_tasks_max 870 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8984939284648901 Summary at N_det = 41943023 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.44646638 # PT2 -0.08351107 0.00016657 # rPT2 -0.08261550 0.00016478 # # E+PT2 -247.52997745 0.00016657 # E+rPT2 -247.52908188 0.00016478 # ============ ============================= N_det = 41943023 N_states = 1 * State 1 < S^2 > = 6.266560210635964E-003 E = -247.446466375287 Variance = 0.660858417067950 PT norm = 0.104116353088592 PT2 = -8.351107444326963E-002 rPT2 = -8.261550461254971E-002 E+PT2 = -247.529977449730 +/- 1.665674731856052E-004 E+rPT2 = -247.529081879900 +/- 1.647812094504210E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 29.869164 GB ] [ VIRT MEM : 33.346272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89423.439710 s ] [ CPU TIME: 6018723.184568 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 206.521977404732 Ven = -988.801244778906 Vee = 287.653101833389 Vecp = 0.000000000000000E+000 T = 247.179699165498 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 29.865852 GB ] [ VIRT MEM : 33.342537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89871.559619 s ] [ CPU TIME: 6050819.161357 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 29.865864 GB ] [ VIRT MEM : 33.342537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89871.588543 s ] [ CPU TIME: 6050821.202100 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 29.865875 GB ] [ VIRT MEM : 33.342537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89871.610539 s ] [ CPU TIME: 6050822.753041 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 29.865887 GB ] [ VIRT MEM : 33.342537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89871.756507 s ] [ CPU TIME: 6050833.069312 s ] <<<<< .. * Number of unique beta determinants 5377600 * Number of unique alpha determinants 5386302 .. >>>>> [ RES MEM : 47.374844 GB ] [ VIRT MEM : 57.968983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 162583.321931 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83885466 * Number of threads for diagonalization 72 * Memory(Gb) 127.1612823866308 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -247.4464663716 0.006267 0.102E-02 2 -247.4551548042 0.007994 0.160E-03 3 -247.4554701119 0.008317 0.245E-04 4 -247.4555178990 0.008445 0.145E-05 5 -247.4555249898 0.008465 0.239E-06 6 -247.4555265553 0.008467 0.697E-07 7 -247.4555269822 0.008469 0.192E-07 8 -247.4555270983 0.008469 0.507E-08 9 -247.4555271279 0.008469 0.130E-08 10 -247.4555271349 0.008469 0.308E-09