Date: 11/05/2021 17:29:05 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : furan Task server running : tcp://10.131.0.23:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012638 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001050 s ] [ CPU TIME: 0.029968 s ] <<<<< .. * mo_num 90 Read mo_coef .. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. .. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.114807 s ] [ CPU TIME: 7.463998 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.115460 s ] [ CPU TIME: 7.549551 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.176837 s ] [ CPU TIME: 15.342044 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.180817 s ] [ CPU TIME: 15.847889 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.181527 s ] [ CPU TIME: 15.938983 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.017086 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.321722 s ] [ CPU TIME: 32.527413 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.017120 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.325262 s ] [ CPU TIME: 32.956595 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017147 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.329613 s ] [ CPU TIME: 33.455337 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017296 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.371835 s ] [ CPU TIME: 38.810527 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017296 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.416332 s ] [ CPU TIME: 44.462602 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.017315 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.453730 s ] [ CPU TIME: 49.211596 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.017323 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.485742 s ] [ CPU TIME: 53.279754 s ] <<<<< .. .. >>>>> [ RES MEM : 0.017330 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.496125 s ] [ CPU TIME: 54.598403 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.092041 -0.317778 C 6.000000 0.000000 -1.092041 -0.317778 C 6.000000 0.000000 0.716234 0.986050 C 6.000000 0.000000 -0.716234 0.986050 O 8.000000 0.000000 0.000000 -1.132150 H 1.000000 0.000000 2.044409 -0.813693 H 1.000000 0.000000 -2.044409 -0.813693 H 1.000000 0.000000 1.371462 1.837134 H 1.000000 0.000000 -1.371462 1.837134 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0737 Angstrom .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.607275 s ] [ CPU TIME: 68.642491 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.607986 s ] [ CPU TIME: 68.737224 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.610490 s ] [ CPU TIME: 69.057687 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.612111 s ] [ CPU TIME: 69.264251 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020256 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.683599 s ] [ CPU TIME: 78.346578 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020256 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.685670 s ] [ CPU TIME: 78.608955 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020256 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.686476 s ] [ CPU TIME: 78.714051 s ] <<<<< .. AO map initialized : 10399080 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020473 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.687630 s ] [ CPU TIME: 78.858903 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.020473 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.688466 s ] [ CPU TIME: 78.968966 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.023293 GB ] [ VIRT MEM : 9.014023 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.828868 s ] [ CPU TIME: 92.159520 s ] <<<<< .. Sorting the map AO integrals provided: Size of AO map : 64.6799888610840 MB Number of AO integrals : 5467665 cpu time : 212.932609000000 s wall time : 2.08683204650879 s ( x 102.036294370805 ) .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.786905 s ] [ CPU TIME: 293.372349 s ] <<<<< .. .. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.787183 s ] [ CPU TIME: 293.410327 s ] <<<<< .. * Nuclear repulsion energy 161.1082297632074 * mo_label Canonical .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.796227 s ] [ CPU TIME: 294.557425 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.796989 s ] [ CPU TIME: 294.654903 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.797723 s ] [ CPU TIME: 294.746905 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 0.151119 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.801276 s ] [ CPU TIME: 295.201797 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.153660 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.830073 s ] [ CPU TIME: 298.884670 s ] <<<<< .. .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.974913 s ] [ CPU TIME: 317.343419 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.983039 s ] [ CPU TIME: 318.376618 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.983984 s ] [ CPU TIME: 318.496979 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.003411 s ] [ CPU TIME: 320.964411 s ] <<<<< .. Read mo_occ .. >>>>> [ RES MEM : 0.157887 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.027160 s ] [ CPU TIME: 323.974248 s ] <<<<< .. Energy of the guess = -228.643312574969 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -228.6433125750 -0.0000000000 0.0000006985 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.158974 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.242960 s ] [ CPU TIME: 351.559856 s ] <<<<< .. ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.164562 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.788725 s ] [ CPU TIME: 393.641366 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -20.6219783739 2 -11.2892090050 3 -11.2891636604 4 -11.2328153001 5 -11.2318723693 6 -1.4574482829 7 -1.0834871213 8 -1.0036039404 9 -0.8050607773 10 -0.7793048947 11 -0.7372160634 12 -0.6283421278 13 -0.6064455105 14 -0.5741888122 15 -0.5622007279 16 -0.5366322462 17 -0.3944127666 18 -0.3173264153 19 0.1616454283 20 0.2028008465 21 0.2259952754 22 0.2331452468 23 0.2346527109 24 0.2409073517 25 0.3379828784 26 0.3670668244 27 0.4400793683 28 0.5035353630 29 0.5796551355 30 0.6027648095 31 0.6720868401 32 0.6949258284 33 0.7033705145 34 0.7176012616 35 0.7543800849 36 0.7622870770 37 0.7651068789 38 0.7917407180 39 0.8438634093 40 0.8844205789 41 0.9187910752 42 0.9547555878 43 0.9634113893 44 1.0592166499 45 1.0743329240 46 1.1352329802 47 1.1904893243 48 1.1908922758 49 1.2129419959 50 1.2581408727 51 1.2921641829 52 1.2993997988 53 1.3116424867 54 1.3649568272 55 1.5283488187 56 1.5439841862 57 1.5691623833 58 1.5969804099 59 1.7377155850 60 1.7438095332 61 1.7443897208 62 1.7729618259 63 1.8384391734 64 1.8727558751 65 1.9574194950 66 1.9863617641 67 2.0036625749 68 2.0489212052 69 2.0703325704 70 2.1357720888 71 2.1641426101 72 2.1880644885 73 2.1914898494 74 2.2271655108 75 2.2977717279 76 2.3793500635 77 2.5107048775 78 2.5407173935 79 2.6586433913 80 2.6718877613 81 2.8267952424 82 2.9419210646 83 2.9853767105 84 3.0013525780 85 3.2421717953 86 3.2857675058 87 3.4838242786 88 3.6959298535 89 3.7700015595 90 3.8341973749 ======== ================ .. >>>>> [ RES MEM : 0.170269 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.797355 s ] [ CPU TIME: 394.652502 s ] <<<<< .. * SCF energy -228.6433125749772 .. >>>>> [ RES MEM : 0.173500 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.312937 s ] [ CPU TIME: 434.420878 s ] <<<<< .. Wall time: 0:00:07