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 : pyridazine Task server running : tcp://10.131.10.200:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012642 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000869 s ] [ CPU TIME: 0.031266 s ] <<<<< .. * mo_num 104 Read mo_coef .. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. .. >>>>> [ RES MEM : 0.016724 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064556 s ] [ CPU TIME: 2.011834 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.016724 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.065265 s ] [ CPU TIME: 2.105274 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.069931 s ] [ CPU TIME: 2.693179 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.070769 s ] [ CPU TIME: 2.799013 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.071542 s ] [ CPU TIME: 2.896827 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.017262 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.323335 s ] [ CPU TIME: 29.487120 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.017300 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.330731 s ] [ CPU TIME: 29.624878 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017323 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.335948 s ] [ CPU TIME: 30.224912 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.379236 s ] [ CPU TIME: 35.713859 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.407238 s ] [ CPU TIME: 39.271070 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.017494 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.457233 s ] [ CPU TIME: 45.621112 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.017502 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.526994 s ] [ CPU TIME: 54.480385 s ] <<<<< .. .. >>>>> [ RES MEM : 0.017509 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.530505 s ] [ CPU TIME: 54.924788 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.688729 -1.225325 C 6.000000 0.000000 -0.688729 -1.225325 C 6.000000 0.000000 1.319090 0.018592 C 6.000000 0.000000 -1.319090 0.018592 N 7.000000 0.000000 0.667971 1.180619 N 7.000000 0.000000 -0.667971 1.180619 H 1.000000 0.000000 2.396137 0.102130 H 1.000000 0.000000 -2.396137 0.102130 H 1.000000 0.000000 1.264794 -2.137705 H 1.000000 0.000000 -1.264794 -2.137705 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0790 Angstrom .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.671446 s ] [ CPU TIME: 72.796383 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.672217 s ] [ CPU TIME: 72.900025 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.675003 s ] [ CPU TIME: 73.256334 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.703178 s ] [ CPU TIME: 76.834882 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020477 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.717704 s ] [ CPU TIME: 78.681676 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020477 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.720427 s ] [ CPU TIME: 79.027766 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020477 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.721350 s ] [ CPU TIME: 79.146002 s ] <<<<< .. AO map initialized : 18638565 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020702 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.722693 s ] [ CPU TIME: 79.317373 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.020702 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.723577 s ] [ CPU TIME: 79.429036 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.024296 GB ] [ VIRT MEM : 9.053562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.814176 s ] [ CPU TIME: 84.974138 s ] <<<<< .. Sorting the map AO integrals provided: Size of AO map : 113.952541351318 MB Number of AO integrals : 9789809 cpu time : 327.613320000000 s wall time : 3.23007106781006 s ( x 101.426040827677 ) .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.981160 s ] [ CPU TIME: 410.477631 s ] <<<<< .. .. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.981464 s ] [ CPU TIME: 410.517800 s ] <<<<< .. * Nuclear repulsion energy 208.2702932734800 * mo_label Canonical .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.013073 s ] [ CPU TIME: 414.535460 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.014017 s ] [ CPU TIME: 414.655770 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.014719 s ] [ CPU TIME: 414.745461 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 0.208088 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.050012 s ] [ CPU TIME: 419.229069 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.215237 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.219306 s ] [ CPU TIME: 440.773938 s ] <<<<< .. .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.215652 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.335821 s ] [ CPU TIME: 455.686480 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.215652 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.347591 s ] [ CPU TIME: 457.181630 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.215652 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.353195 s ] [ CPU TIME: 457.893519 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.215652 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.359309 s ] [ CPU TIME: 458.670643 s ] <<<<< .. Read mo_occ .. >>>>> [ RES MEM : 0.218262 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.605323 s ] [ CPU TIME: 480.491941 s ] <<<<< .. Energy of the guess = -262.669873446632 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -262.6698734467 -0.0000000000 0.0000010604 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.227459 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.358251 s ] [ CPU TIME: 557.815623 s ] <<<<< .. ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.227612 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.865057 s ] [ CPU TIME: 614.121450 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.6110135506 2 -15.6102202326 3 -11.2869424453 4 -11.2869172513 5 -11.2750632685 6 -11.2737711029 7 -1.3448934037 8 -1.1161954108 9 -1.1139907578 10 -0.9015292728 11 -0.8864631393 12 -0.7298064464 13 -0.6968475413 14 -0.6660339052 15 -0.6002276269 16 -0.5873658481 17 -0.5743639952 18 -0.4763652884 19 -0.4027580680 20 -0.4024084212 21 -0.3824363092 22 0.0908187937 23 0.1172205639 24 0.1750537063 25 0.2081456248 26 0.2340031769 27 0.2456082519 28 0.3268044447 29 0.3740797988 30 0.3969899236 31 0.4422809407 32 0.4695852817 33 0.5920027876 34 0.6083699810 35 0.6321183989 36 0.6554429782 37 0.6766995792 38 0.7074214989 39 0.7155889109 40 0.7156632158 41 0.7476658469 42 0.7587877144 43 0.8103481747 44 0.8266339481 45 0.8477390900 46 0.9163858050 47 0.9292432311 48 0.9551186092 49 0.9646047829 50 1.0273217324 51 1.0357960721 52 1.0783147929 53 1.0874287439 54 1.1110477647 55 1.1737925975 56 1.1768980460 57 1.2056965124 58 1.2128047993 59 1.2457375489 60 1.2779171993 61 1.2846709357 62 1.3471456609 63 1.4078847566 64 1.4247099542 65 1.4922333264 66 1.5549724891 67 1.6504998641 68 1.7001800346 69 1.7316475900 70 1.7356846770 71 1.8224742249 72 1.8382617782 73 1.8532318998 74 1.8782913996 75 1.9119935019 76 1.9179230529 77 1.9402142428 78 1.9782863517 79 1.9783048791 80 2.0382287668 81 2.1227022721 82 2.1668998026 83 2.1745060834 84 2.1866646997 85 2.2031334504 86 2.2626442616 87 2.3173359857 88 2.3597133832 89 2.3864991188 90 2.4470881368 91 2.6569816633 92 2.6959385071 93 2.7010327286 94 2.7082411866 95 2.7794805518 96 2.7945945762 97 2.9455345866 98 3.0032027385 99 3.0083826811 100 3.0305933756 101 3.2051187805 102 3.3110015451 103 3.4593234222 104 3.9122972540 ======== ================ .. >>>>> [ RES MEM : 0.227856 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.871136 s ] [ CPU TIME: 614.807212 s ] <<<<< .. * SCF energy -262.6698734466614 .. >>>>> [ RES MEM : 0.228329 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.969670 s ] [ CPU TIME: 689.164052 s ] <<<<< .. Wall time: 0:00:15