Date: 21/05/2021 18:00:40 =============== 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 : tetrazine Task server running : tcp://10.131.16.36:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012642 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001220 s ] [ CPU TIME: 0.030131 s ] <<<<< .. * mo_num 94 Read mo_coef .. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. .. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.158635 s ] [ CPU TIME: 11.683363 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.016762 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.159586 s ] [ CPU TIME: 11.806013 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.164823 s ] [ CPU TIME: 12.467090 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.165716 s ] [ CPU TIME: 12.581084 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.166463 s ] [ CPU TIME: 12.676466 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.017189 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.171462 s ] [ CPU TIME: 13.255413 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.017227 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.175397 s ] [ CPU TIME: 13.727227 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017254 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.180573 s ] [ CPU TIME: 14.322578 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017406 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.341656 s ] [ CPU TIME: 34.769583 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017406 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.350952 s ] [ CPU TIME: 35.949391 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.355623 s ] [ CPU TIME: 36.545256 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.017433 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.359375 s ] [ CPU TIME: 37.022607 s ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.448522 s ] [ CPU TIME: 48.343748 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 1.260543 C 6.000000 0.000000 0.000000 -1.260543 N 7.000000 0.000000 1.194211 0.661330 N 7.000000 0.000000 -1.194211 0.661330 N 7.000000 0.000000 1.194211 -0.661330 N 7.000000 0.000000 -1.194211 -0.661330 H 1.000000 0.000000 0.000000 2.338174 H 1.000000 0.000000 0.000000 -2.338174 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0776 Angstrom .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.601835 s ] [ CPU TIME: 67.720058 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.605158 s ] [ CPU TIME: 68.143876 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 0.020218 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.608194 s ] [ CPU TIME: 68.532609 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.020218 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.622361 s ] [ CPU TIME: 70.333032 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.645467 s ] [ CPU TIME: 73.269935 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.678090 s ] [ CPU TIME: 77.413411 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.678938 s ] [ CPU TIME: 77.520688 s ] <<<<< .. AO map initialized : 12753775 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020630 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.680165 s ] [ CPU TIME: 77.678121 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.020630 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.681237 s ] [ CPU TIME: 77.814612 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.022705 GB ] [ VIRT MEM : 9.014084 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.743900 s ] [ CPU TIME: 81.976347 s ] <<<<< .. Sorting the map AO integrals provided: Size of AO map : 73.1072196960449 MB Number of AO integrals : 6529765 cpu time : 268.247211000000 s wall time : 2.57109284400940 s ( x 104.331981486009 ) .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.268481 s ] [ CPU TIME: 348.095244 s ] <<<<< .. .. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.268767 s ] [ CPU TIME: 348.132793 s ] <<<<< .. * Nuclear repulsion energy 212.8576743830178 * mo_label Natural .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.436484 s ] [ CPU TIME: 369.429711 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.437275 s ] [ CPU TIME: 369.530514 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.438057 s ] [ CPU TIME: 369.630016 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 0.161018 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.450018 s ] [ CPU TIME: 371.143803 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.166996 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.492416 s ] [ CPU TIME: 376.566741 s ] <<<<< .. .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.509107 s ] [ CPU TIME: 378.702097 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.509750 s ] [ CPU TIME: 378.785390 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.510468 s ] [ CPU TIME: 378.875717 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.513266 s ] [ CPU TIME: 379.231442 s ] <<<<< .. Read mo_occ .. >>>>> [ RES MEM : 0.169895 GB ] [ VIRT MEM : 9.210430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.530059 s ] [ CPU TIME: 381.359047 s ] <<<<< .. Energy of the guess = -294.607518940057 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -294.6149005623 -0.0073816222 0.0115152256 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.175087 GB ] [ VIRT MEM : 9.210430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.719237 s ] [ CPU TIME: 405.524091 s ] <<<<< .. 2 -294.6156706385 -0.0007700762 0.0041373536 0.0000000000 2 3 -294.6157325253 -0.0000618868 0.0017440213 0.0000000000 3 4 -294.6157401163 -0.0000075910 0.0006886810 0.0000000000 4 5 -294.6157416266 -0.0000015102 0.0004872417 0.0000000000 5 6 -294.6157424493 -0.0000008227 0.0003769028 0.0000000000 6 7 -294.6157429380 -0.0000004887 0.0002293430 0.0000000000 7 8 -294.6157430384 -0.0000001004 0.0001116422 0.0000000000 8 9 -294.6157430639 -0.0000000255 0.0000665190 0.0000000000 9 10 -294.6157430709 -0.0000000070 0.0000372128 0.0000000000 10 11 -294.6157430730 -0.0000000021 0.0000208393 0.0000000000 11 12 -294.6157430736 -0.0000000006 0.0000129361 0.0000000000 12 13 -294.6157430738 -0.0000000002 0.0000069225 0.0000000000 13 14 -294.6157430739 -0.0000000001 0.0000046373 0.0000000000 14 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.186062 GB ] [ VIRT MEM : 9.210556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.311365 s ] [ CPU TIME: 1107.312114 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.6632277042 2 -15.6631904383 3 -15.6623569220 4 -15.6623542641 5 -11.3436025907 6 -11.3435675746 7 -1.4433137839 8 -1.3388403314 9 -1.1928924948 10 -1.0265302877 11 -0.9600941976 12 -0.7897945968 13 -0.7503258858 14 -0.6989090388 15 -0.6452386738 16 -0.5629207497 17 -0.5318377934 18 -0.5247182317 19 -0.4947410979 20 -0.4331407183 21 -0.4161956384 22 0.0352334786 23 0.0857658819 24 0.2049811400 25 0.2051319772 26 0.2936566933 27 0.3258836880 28 0.3535264578 29 0.4332714707 30 0.4826744566 31 0.5132058107 32 0.6061877693 33 0.6464611621 34 0.6843606888 35 0.6913773228 36 0.6927051246 37 0.7247816220 38 0.8320162526 39 0.8721099239 40 0.8984813820 41 0.9135279629 42 0.9140075347 43 0.9635922180 44 0.9737355089 45 0.9779751562 46 1.0263738249 47 1.0356387396 48 1.0690409890 49 1.0939219078 50 1.0963870944 51 1.1387205217 52 1.1609931826 53 1.1768031040 54 1.2790399855 55 1.2921353662 56 1.3501163661 57 1.3823296271 58 1.4748767040 59 1.5436900421 60 1.5760080089 61 1.6222546205 62 1.6638283421 63 1.6904670234 64 1.7251892503 65 1.7883286221 66 1.7968770424 67 1.8635484969 68 1.8948510039 69 1.8988377745 70 1.9797271452 71 1.9831194149 72 2.0240642220 73 2.1825334830 74 2.3167703301 75 2.3644150459 76 2.3655240472 77 2.4128940700 78 2.4466614744 79 2.5190756242 80 2.5526503053 81 2.6077410543 82 2.6383520186 83 2.6653558430 84 2.7544375797 85 2.7699674499 86 2.8134070987 87 3.0085758978 88 3.0111470487 89 3.0803379225 90 3.1086900577 91 3.2018832775 92 3.2214116253 93 3.4310405144 94 3.7651345274 ======== ================ .. >>>>> [ RES MEM : 0.186172 GB ] [ VIRT MEM : 9.210556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.319017 s ] [ CPU TIME: 1108.292041 s ] <<<<< .. * SCF energy -294.6157430738921 .. >>>>> [ RES MEM : 0.186199 GB ] [ VIRT MEM : 9.210556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.821267 s ] [ CPU TIME: 1158.227222 s ] <<<<< .. Wall time: 0:00:21