Date: 11/05/2021 17:27:37 =============== 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 : pyrazine Task server running : tcp://10.131.10.183:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012646 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000985 s ] [ CPU TIME: 0.031356 s ] <<<<< .. * mo_num 104 Read mo_coef .. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. .. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.102818 s ] [ CPU TIME: 2.941815 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.103540 s ] [ CPU TIME: 3.036717 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.108304 s ] [ CPU TIME: 3.635617 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.109049 s ] [ CPU TIME: 3.727632 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.109806 s ] [ CPU TIME: 3.827948 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.017303 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.114408 s ] [ CPU TIME: 4.347645 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.118555 s ] [ CPU TIME: 4.847681 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017365 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.322156 s ] [ CPU TIME: 29.599327 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017517 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.344963 s ] [ CPU TIME: 32.487684 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017517 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.355153 s ] [ CPU TIME: 33.782840 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.017536 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.358743 s ] [ CPU TIME: 34.239773 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.017544 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.362154 s ] [ CPU TIME: 34.672152 s ] <<<<< .. .. >>>>> [ RES MEM : 0.017551 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.365708 s ] [ CPU TIME: 35.123055 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ N 7.000000 -1.410893 0.000000 0.000000 N 7.000000 1.410893 0.000000 0.000000 C 6.000000 -0.695926 1.128146 0.000000 C 6.000000 -0.695926 -1.128146 0.000000 C 6.000000 0.695926 1.128146 0.000000 C 6.000000 0.695926 -1.128146 0.000000 H 1.000000 -1.244806 2.057184 0.000000 H 1.000000 -1.244806 -2.057184 0.000000 H 1.000000 1.244806 2.057184 0.000000 H 1.000000 1.244806 -2.057184 0.000000 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0791 Angstrom .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.487093 s ] [ CPU TIME: 50.510618 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.659187 s ] [ CPU TIME: 72.364407 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 0.020535 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.662255 s ] [ CPU TIME: 72.739735 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.020535 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.667923 s ] [ CPU TIME: 73.461884 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020721 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.677097 s ] [ CPU TIME: 74.629738 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020721 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.692042 s ] [ CPU TIME: 76.526447 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020992 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.692883 s ] [ CPU TIME: 76.635746 s ] <<<<< .. AO map initialized : 18638565 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.021957 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.699662 s ] [ CPU TIME: 77.496496 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.021957 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.703656 s ] [ CPU TIME: 78.004662 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.025402 GB ] [ VIRT MEM : 9.045734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.842138 s ] [ CPU TIME: 90.930758 s ] <<<<< .. Sorting the map AO integrals provided: Size of AO map : 113.836784362793 MB Number of AO integrals : 9730229 cpu time : 381.699708000000 s wall time : 3.46892213821411 s ( x 110.034094970061 ) .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.186518 s ] [ CPU TIME: 461.421151 s ] <<<<< .. .. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.186797 s ] [ CPU TIME: 461.462568 s ] <<<<< .. * Nuclear repulsion energy 209.0820441706551 * mo_label Canonical .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.191389 s ] [ CPU TIME: 462.044736 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.192129 s ] [ CPU TIME: 462.139016 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.192852 s ] [ CPU TIME: 462.233060 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 0.208485 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.212507 s ] [ CPU TIME: 464.719665 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.242687 s ] [ CPU TIME: 468.572580 s ] <<<<< .. .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.471200 s ] [ CPU TIME: 493.238211 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.473692 s ] [ CPU TIME: 493.238464 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.498004 s ] [ CPU TIME: 493.238723 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.542160 s ] [ CPU TIME: 493.239051 s ] <<<<< .. Read mo_occ .. >>>>> [ RES MEM : 0.219223 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.608433 s ] [ CPU TIME: 500.532739 s ] <<<<< .. Energy of the guess = -262.703010945250 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -262.7030109453 -0.0000000000 0.0000024514 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.227489 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.962792 s ] [ CPU TIME: 545.874950 s ] <<<<< .. ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.227619 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.326027 s ] [ CPU TIME: 588.690098 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.5950802783 2 -15.5950589237 3 -11.2871377865 4 -11.2870981392 5 -11.2859213808 6 -11.2859213808 7 -1.3085034720 8 -1.2204490635 9 -1.0540886442 10 -0.9024943126 11 -0.8878049495 12 -0.7263121541 13 -0.7020091701 14 -0.6764775272 15 -0.6089192360 16 -0.5723998072 17 -0.5485128763 18 -0.4987209445 19 -0.4326774014 20 -0.4091963299 21 -0.3577837286 22 0.0927447914 23 0.1216703711 24 0.1957463427 25 0.2089396405 26 0.2424193185 27 0.2471506901 28 0.3306659585 29 0.3320741435 30 0.4341340886 31 0.4590975269 32 0.4636990133 33 0.5785534476 34 0.6078429579 35 0.6327492056 36 0.6408453041 37 0.6550972317 38 0.7007490015 39 0.7030933632 40 0.7097067239 41 0.7498890281 42 0.7717215503 43 0.7783769333 44 0.8018305191 45 0.8582233524 46 0.9112354573 47 0.9381627938 48 0.9538533852 49 0.9781887788 50 1.0721945297 51 1.0738063287 52 1.0769268162 53 1.1037968309 54 1.1095556227 55 1.1443340407 56 1.1667971408 57 1.1829244315 58 1.1930356617 59 1.2575891242 60 1.2757184657 61 1.3198530964 62 1.3797093948 63 1.3963367658 64 1.4129547167 65 1.4279482597 66 1.5219424272 67 1.5835625578 68 1.6268190484 69 1.7427142658 70 1.8067847577 71 1.8222284962 72 1.8252944023 73 1.8413400057 74 1.8879350553 75 1.9060697664 76 1.9157665945 77 1.9177800057 78 1.9618328203 79 1.9716487449 80 2.0262554340 81 2.1092049556 82 2.1240967382 83 2.2095636170 84 2.2313784630 85 2.2612674020 86 2.2781349807 87 2.3474947855 88 2.4476323588 89 2.4706950826 90 2.5276080318 91 2.5387662841 92 2.5488946348 93 2.6997831567 94 2.8179046240 95 2.8514480081 96 2.8562884200 97 2.8771196985 98 2.8988505345 99 3.1315078761 100 3.1766631726 101 3.2041392256 102 3.2359896139 103 3.3252467074 104 3.7732928337 ======== ================ .. >>>>> [ RES MEM : 0.227791 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.335675 s ] [ CPU TIME: 589.930350 s ] <<<<< .. * SCF energy -262.7030109452750 .. >>>>> [ RES MEM : 0.228291 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.108030 s ] [ CPU TIME: 652.063505 s ] <<<<< .. Wall time: 0:00:15