Date: 11/05/2021 17:27:40 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : pyrimidine Task server running : tcp://10.131.16.60:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001194 s ] [ CPU TIME: 0.029410 s ] <<<<< .. * mo_num 104 Read mo_coef .. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. .. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.059840 s ] [ CPU TIME: 1.189661 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.060790 s ] [ CPU TIME: 1.313366 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017204 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.066248 s ] [ CPU TIME: 1.996181 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017204 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.067330 s ] [ CPU TIME: 2.134426 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017204 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068128 s ] [ CPU TIME: 2.238884 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.017262 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.073302 s ] [ CPU TIME: 2.833448 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.017300 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.078124 s ] [ CPU TIME: 3.417890 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017323 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.323801 s ] [ CPU TIME: 27.898315 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.329267 s ] [ CPU TIME: 28.581171 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.339935 s ] [ CPU TIME: 29.940517 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.017494 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.343989 s ] [ CPU TIME: 30.456262 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.017502 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.379437 s ] [ CPU TIME: 34.958932 s ] <<<<< .. .. >>>>> [ RES MEM : 0.017509 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.499660 s ] [ CPU TIME: 50.225616 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 1.278060 C 6.000000 0.000000 0.000000 -1.378035 C 6.000000 0.000000 1.181508 -0.650197 C 6.000000 0.000000 -1.181508 -0.650197 N 7.000000 0.000000 1.197074 0.685918 N 7.000000 0.000000 -1.197074 0.685918 H 1.000000 0.000000 0.000000 2.358968 H 1.000000 0.000000 0.000000 -2.456022 H 1.000000 0.000000 2.143958 -1.144884 H 1.000000 0.000000 -2.143958 -1.144884 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0780 Angstrom .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.611003 s ] [ CPU TIME: 64.320667 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.611790 s ] [ CPU TIME: 64.423946 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.615057 s ] [ CPU TIME: 64.841426 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.627450 s ] [ CPU TIME: 66.415564 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.632998 s ] [ CPU TIME: 67.124331 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.644551 s ] [ CPU TIME: 68.591890 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.021122 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.645656 s ] [ CPU TIME: 68.732886 s ] <<<<< .. AO map initialized : 18638565 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.021996 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.647137 s ] [ CPU TIME: 68.921744 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.021996 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.648289 s ] [ CPU TIME: 69.066895 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.024605 GB ] [ VIRT MEM : 9.030079 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.717982 s ] [ CPU TIME: 74.005444 s ] <<<<< .. Sorting the map AO integrals provided: Size of AO map : 112.389907836914 MB Number of AO integrals : 9723683 cpu time : 329.765001000000 s wall time : 3.28495407104492 s ( x 100.386487563616 ) .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.950380 s ] [ CPU TIME: 400.948059 s ] <<<<< .. .. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.950664 s ] [ CPU TIME: 400.990191 s ] <<<<< .. * Nuclear repulsion energy 209.2515402204424 * mo_label Canonical .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.954166 s ] [ CPU TIME: 401.434280 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.955079 s ] [ CPU TIME: 401.550536 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.956031 s ] [ CPU TIME: 401.672043 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 0.209106 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.960781 s ] [ CPU TIME: 402.271527 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.215317 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.009310 s ] [ CPU TIME: 408.477471 s ] <<<<< .. .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.117021 s ] [ CPU TIME: 422.264209 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.118026 s ] [ CPU TIME: 422.392281 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.119028 s ] [ CPU TIME: 422.519875 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.120417 s ] [ CPU TIME: 422.696550 s ] <<<<< .. Read mo_occ .. >>>>> [ RES MEM : 0.218147 GB ] [ VIRT MEM : 9.289501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.126794 s ] [ CPU TIME: 423.500483 s ] <<<<< .. Energy of the guess = -262.713652798668 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -262.7136527987 -0.0000000000 0.0000032419 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.218586 GB ] [ VIRT MEM : 9.289501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.448199 s ] [ CPU TIME: 464.621587 s ] <<<<< .. ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.221596 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.067069 s ] [ CPU TIME: 515.278666 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.5759793811 2 -15.5759539148 3 -11.3169274506 4 -11.3023371822 5 -11.3023228872 6 -11.2526842012 7 -1.3129739958 8 -1.1958447635 9 -1.0756191777 10 -0.8945344481 11 -0.8899925984 12 -0.7374093738 13 -0.6990828607 14 -0.6501930800 15 -0.5935439684 16 -0.5840847101 17 -0.5736495478 18 -0.4705657903 19 -0.4185415358 20 -0.4125800054 21 -0.3756251479 22 0.1040398147 23 0.1183882333 24 0.1859769290 25 0.2218801976 26 0.2311306290 27 0.2477014035 28 0.3278196643 29 0.3809721201 30 0.3812202897 31 0.4697602890 32 0.4942718354 33 0.5085698675 34 0.5376871016 35 0.6467851406 36 0.6524370626 37 0.6941554698 38 0.7150148544 39 0.7155611946 40 0.7254086304 41 0.7279465616 42 0.7437357714 43 0.8141945223 44 0.8192135204 45 0.8315913311 46 0.9180289986 47 0.9473371606 48 0.9493493025 49 0.9783666677 50 1.0591028127 51 1.0675974517 52 1.0733594781 53 1.0895810537 54 1.1429913153 55 1.1543594651 56 1.1886866465 57 1.1887705517 58 1.2305866766 59 1.2521704234 60 1.2969231054 61 1.3007307388 62 1.3043982742 63 1.3695630585 64 1.4133059902 65 1.5147297540 66 1.5225397319 67 1.5602856588 68 1.6820371845 69 1.7226834768 70 1.7612739374 71 1.7642788232 72 1.8150386133 73 1.8162313701 74 1.9016464809 75 1.9047240153 76 1.9301048017 77 1.9355031436 78 1.9889000112 79 1.9896433709 80 2.0450987303 81 2.1037451646 82 2.1414498190 83 2.1488653835 84 2.2511999094 85 2.2653356288 86 2.3093795349 87 2.4050570281 88 2.4580452218 89 2.4715554327 90 2.4962365993 91 2.5115853311 92 2.5724903323 93 2.6782369531 94 2.7466128442 95 2.8079618790 96 2.8887165007 97 2.8972407201 98 3.0227196659 99 3.0677904507 100 3.1341246145 101 3.2129952334 102 3.2756864089 103 3.3000758592 104 3.7717393568 ======== ================ .. >>>>> [ RES MEM : 0.223614 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.078811 s ] [ CPU TIME: 516.776554 s ] <<<<< .. * SCF energy -262.7136527987175 .. >>>>> [ RES MEM : 0.227406 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.340825 s ] [ CPU TIME: 579.354283 s ] <<<<< .. Wall time: 0:00:14