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 : imidazole Task server running : tcp://10.131.5.6:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012638 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000971 s ] [ CPU TIME: 0.030391 s ] <<<<< .. * mo_num 90 Read mo_coef .. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. .. >>>>> [ RES MEM : 0.016483 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.145664 s ] [ CPU TIME: 12.584525 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.016483 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.157515 s ] [ CPU TIME: 14.091092 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.166064 s ] [ CPU TIME: 15.168772 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.166775 s ] [ CPU TIME: 15.259521 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.167580 s ] [ CPU TIME: 15.361066 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.017063 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.173179 s ] [ CPU TIME: 16.011556 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.017097 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.177663 s ] [ CPU TIME: 16.551638 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017124 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.182014 s ] [ CPU TIME: 17.046689 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017273 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.186037 s ] [ CPU TIME: 17.550783 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017273 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.188090 s ] [ CPU TIME: 17.812271 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.017292 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.191840 s ] [ CPU TIME: 18.288962 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.017300 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.194979 s ] [ CPU TIME: 18.688321 s ] <<<<< .. .. >>>>> [ RES MEM : 0.017307 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.198160 s ] [ CPU TIME: 19.092295 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.220470 1.090138 0.000000 C 6.000000 -0.807622 -0.859083 0.000000 C 6.000000 0.551194 -1.021351 0.000000 N 7.000000 -1.007266 0.502268 0.000000 N 7.000000 1.186497 0.201529 0.000000 H 1.000000 0.346620 2.157711 0.000000 H 1.000000 -1.891812 0.974232 0.000000 H 1.000000 -1.621208 -1.558740 0.000000 H 1.000000 1.104255 -1.942086 0.000000 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0026 Angstrom .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.470840 s ] [ CPU TIME: 53.594506 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.471939 s ] [ CPU TIME: 53.736525 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.474510 s ] [ CPU TIME: 54.065539 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.477027 s ] [ CPU TIME: 54.385860 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020084 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.481766 s ] [ CPU TIME: 54.991240 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020084 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.484219 s ] [ CPU TIME: 55.303461 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020195 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.485313 s ] [ CPU TIME: 55.442757 s ] <<<<< .. AO map initialized : 10399080 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020416 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.486710 s ] [ CPU TIME: 55.620963 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.020416 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.487530 s ] [ CPU TIME: 55.725526 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.022739 GB ] [ VIRT MEM : 9.006195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.560693 s ] [ CPU TIME: 60.524925 s ] <<<<< .. Sorting the map AO integrals provided: Size of AO map : 67.8052654266357 MB Number of AO integrals : 5517294 cpu time : 232.015502000000 s wall time : 2.17019915580750 s ( x 106.909774330675 ) .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.849428 s ] [ CPU TIME: 312.083572 s ] <<<<< .. .. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.849725 s ] [ CPU TIME: 312.124122 s ] <<<<< .. * Nuclear repulsion energy 163.5043495712126 * mo_label Canonical .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.862808 s ] [ CPU TIME: 313.235745 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.863495 s ] [ CPU TIME: 313.236019 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.864168 s ] [ CPU TIME: 313.236270 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 0.147274 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.867711 s ] [ CPU TIME: 313.652590 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.155891 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.917159 s ] [ CPU TIME: 319.975511 s ] <<<<< .. .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.157921 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.002911 s ] [ CPU TIME: 330.926279 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.157921 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.006865 s ] [ CPU TIME: 331.428786 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.157921 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.030709 s ] [ CPU TIME: 334.457624 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.157921 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.035068 s ] [ CPU TIME: 335.011432 s ] <<<<< .. Read mo_occ .. >>>>> [ RES MEM : 0.159946 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.040563 s ] [ CPU TIME: 335.705255 s ] <<<<< .. Energy of the guess = -224.835356712360 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -224.8353567124 -0.0000000001 0.0000037552 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.160255 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.313015 s ] [ CPU TIME: 370.508559 s ] <<<<< .. ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.165852 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.745686 s ] [ CPU TIME: 396.503140 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.6218151120 2 -15.5413762948 3 -11.2956919151 4 -11.2616069855 5 -11.2416855630 6 -1.3387991776 7 -1.1631376069 8 -1.0050570742 9 -0.8252420227 10 -0.7960704847 11 -0.7553138289 12 -0.6044512742 13 -0.5984620829 14 -0.5935808680 15 -0.5651919526 16 -0.4306486529 17 -0.3930528434 18 -0.3166816223 19 0.1723738450 20 0.1837589552 21 0.2224233188 22 0.2287632907 23 0.2366896511 24 0.2455992784 25 0.3739216884 26 0.3935775497 27 0.4476707917 28 0.4626311687 29 0.5948654969 30 0.6245041552 31 0.6771917561 32 0.6815809931 33 0.7161791387 34 0.7273526235 35 0.7676233682 36 0.7925101407 37 0.8182380636 38 0.8323364669 39 0.9090676164 40 0.9349017576 41 0.9561169176 42 1.0044106703 43 1.0433674130 44 1.0781242819 45 1.0990841642 46 1.1058247190 47 1.1470119169 48 1.1679640330 49 1.1907459794 50 1.2908926364 51 1.3211197308 52 1.3255131561 53 1.3615974694 54 1.4125893242 55 1.4550722492 56 1.4755696850 57 1.5611990990 58 1.6863994389 59 1.7439494023 60 1.7821961367 61 1.8059375970 62 1.8224979228 63 1.8711361112 64 1.9104529343 65 1.9543584104 66 1.9596588977 67 2.0578037091 68 2.0762925404 69 2.1014405624 70 2.1415579229 71 2.1748600433 72 2.2120504906 73 2.2584985914 74 2.4085318488 75 2.4154680864 76 2.4753402747 77 2.5809320539 78 2.6088000352 79 2.6571188644 80 2.7503061005 81 2.7754124540 82 2.7824039370 83 2.8612641601 84 2.9267736080 85 3.0350457694 86 3.0568216034 87 3.1332793123 88 3.2077490339 89 3.5289878440 90 3.7995263622 ======== ================ .. >>>>> [ RES MEM : 0.168652 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.753821 s ] [ CPU TIME: 397.533268 s ] <<<<< .. * SCF energy -224.8353567124298 .. >>>>> [ RES MEM : 0.172691 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.011923 s ] [ CPU TIME: 481.523398 s ] <<<<< .. Wall time: 0:00:11