Date: 11/05/2021 17:31:17 =============== 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 : triazine Task server running : tcp://10.131.12.57:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000975 s ] [ CPU TIME: 0.031129 s ] <<<<< .. * mo_num 99 Read mo_coef .. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. .. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.092284 s ] [ CPU TIME: 3.774119 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.099218 s ] [ CPU TIME: 4.656197 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.103213 s ] [ CPU TIME: 5.160893 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.103913 s ] [ CPU TIME: 5.249511 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.104520 s ] [ CPU TIME: 5.327930 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.111953 s ] [ CPU TIME: 6.211625 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.017281 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.121316 s ] [ CPU TIME: 7.370949 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017303 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.125650 s ] [ CPU TIME: 7.858905 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017456 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.129414 s ] [ CPU TIME: 8.329204 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017456 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.161969 s ] [ CPU TIME: 12.464989 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.168269 s ] [ CPU TIME: 13.265319 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.017483 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.177087 s ] [ CPU TIME: 14.385632 s ] <<<<< .. .. >>>>> [ RES MEM : 0.017490 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.188833 s ] [ CPU TIME: 15.876043 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 -1.118759 -0.645916 C 6.000000 0.000000 0.000000 1.291831 C 6.000000 0.000000 1.118759 -0.645916 N 7.000000 0.000000 -1.188663 0.686275 N 7.000000 0.000000 1.188663 0.686275 N 7.000000 0.000000 0.000000 -1.372550 H 1.000000 0.000000 2.054778 -1.186327 H 1.000000 0.000000 -2.054778 -1.186327 H 1.000000 0.000000 0.000000 2.372653 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0808 Angstrom .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.297844 s ] [ CPU TIME: 29.583734 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.303126 s ] [ CPU TIME: 30.260075 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.306049 s ] [ CPU TIME: 30.633533 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.339261 s ] [ CPU TIME: 34.852512 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.347254 s ] [ CPU TIME: 35.870631 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.354861 s ] [ CPU TIME: 36.836138 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.355620 s ] [ CPU TIME: 36.935590 s ] <<<<< .. AO map initialized : 15487395 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020668 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.363089 s ] [ CPU TIME: 37.883466 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.020668 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.403894 s ] [ CPU TIME: 43.067070 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.024044 GB ] [ VIRT MEM : 9.041576 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.480965 s ] [ CPU TIME: 47.290831 s ] <<<<< .. Sorting the map AO integrals provided: Size of AO map : 93.1132259368896 MB Number of AO integrals : 8083149 cpu time : 300.859295000000 s wall time : 2.90801906585693 s ( x 103.458501538862 ) .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.179943 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.295557 s ] [ CPU TIME: 341.794178 s ] <<<<< .. .. >>>>> [ RES MEM : 0.180069 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.295870 s ] [ CPU TIME: 341.837848 s ] <<<<< .. * Nuclear repulsion energy 212.1077264149157 * mo_label Canonical .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.180069 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.308949 s ] [ CPU TIME: 343.499603 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.180069 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.313018 s ] [ CPU TIME: 344.016670 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.180069 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.317357 s ] [ CPU TIME: 344.568203 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 0.180817 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.330412 s ] [ CPU TIME: 346.228767 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.190323 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.457879 s ] [ CPU TIME: 362.485203 s ] <<<<< .. .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.192604 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.540894 s ] [ CPU TIME: 373.111282 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.192604 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.541550 s ] [ CPU TIME: 373.195432 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.192604 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.542287 s ] [ CPU TIME: 373.287924 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.192604 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.606944 s ] [ CPU TIME: 381.500998 s ] <<<<< .. Read mo_occ .. >>>>> [ RES MEM : 0.194885 GB ] [ VIRT MEM : 9.255501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.644272 s ] [ CPU TIME: 386.236367 s ] <<<<< .. Energy of the guess = -278.717319390476 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -278.7173193926 -0.0000000022 0.0000059710 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.199787 GB ] [ VIRT MEM : 9.255501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.990177 s ] [ CPU TIME: 430.488223 s ] <<<<< .. 2 -278.7173193927 -0.0000000000 0.0000019625 0.0000000000 2 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.205620 GB ] [ VIRT MEM : 9.255627 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.752237 s ] [ CPU TIME: 559.387862 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.5879387870 2 -15.5879380481 3 -15.5878972073 4 -11.3435161504 5 -11.3435145699 6 -11.3435129761 7 -1.3640521709 8 -1.2158366191 9 -1.2158366023 10 -0.9303360704 11 -0.9303360700 12 -0.7598281654 13 -0.7427299485 14 -0.6119176483 15 -0.6119169538 16 -0.6081287412 17 -0.5743549716 18 -0.4366605290 19 -0.4366593069 20 -0.4354418243 21 -0.4354411704 22 0.0979803476 23 0.0979805416 24 0.2052513685 25 0.2214390187 26 0.2214393880 27 0.3107090064 28 0.3838896960 29 0.3838902021 30 0.3978323151 31 0.4529444882 32 0.5388426689 33 0.5388434440 34 0.6382686790 35 0.6942012958 36 0.6942012985 37 0.7016164253 38 0.7140788410 39 0.7140796619 40 0.7549324502 41 0.7549324589 42 0.9153160491 43 0.9153160606 44 0.9174516196 45 0.9464260732 46 0.9702288829 47 1.0445407287 48 1.0445407308 49 1.0583254233 50 1.0750828876 51 1.0750842740 52 1.1034940159 53 1.1665737801 54 1.1665737802 55 1.2073100002 56 1.2366963818 57 1.3101597563 58 1.3101605171 59 1.3211363444 60 1.3710185827 61 1.3710187413 62 1.5310470010 63 1.5356457012 64 1.5356466443 65 1.6380385201 66 1.7243786408 67 1.7243797107 68 1.7740281682 69 1.7936710930 70 1.7936711137 71 1.9014076053 72 1.9298154936 73 1.9298155017 74 1.9983311499 75 1.9983311584 76 2.0458271855 77 2.1687280586 78 2.1687281087 79 2.3964464710 80 2.3964465043 81 2.4157527082 82 2.4157527128 83 2.4706961898 84 2.5133950094 85 2.5395642143 86 2.5395642151 87 2.5659029506 88 2.5659029888 89 2.6738481329 90 2.9480878704 91 2.9530644392 92 2.9530644461 93 3.0336529279 94 3.1094588148 95 3.1094588329 96 3.2561755312 97 3.2744512468 98 3.2744512541 99 3.5794102052 ======== ================ .. >>>>> [ RES MEM : 0.205791 GB ] [ VIRT MEM : 9.255627 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.762539 s ] [ CPU TIME: 560.708361 s ] <<<<< .. * SCF energy -278.7173193926682 .. >>>>> [ RES MEM : 0.205929 GB ] [ VIRT MEM : 9.255627 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.424665 s ] [ CPU TIME: 654.228886 s ] <<<<< .. Wall time: 0:00:16