Date: 16/11/2020 09:14:38 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : tetrazine Task server running : tcp://172.28.1.42:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.030056 s ] [ CPU TIME: 0.041402 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.104676 s ] [ CPU TIME: 0.042851 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.009209 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.164945 s ] [ CPU TIME: 0.044066 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.009209 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.181912 s ] [ CPU TIME: 0.045153 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.009209 GB ] [ VIRT MEM : 0.137352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.182500 s ] [ CPU TIME: 0.045594 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010811 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.282784 s ] [ CPU TIME: 0.115213 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.288563 s ] [ CPU TIME: 0.392335 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.293264 s ] [ CPU TIME: 0.638518 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.296548 s ] [ CPU TIME: 0.840554 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011280 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.320096 s ] [ CPU TIME: 2.362052 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011280 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.344445 s ] [ CPU TIME: 3.917592 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.011295 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.347516 s ] [ CPU TIME: 4.109229 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.351328 s ] [ CPU TIME: 4.357237 s ] <<<<< .. .. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.354112 s ] [ CPU TIME: 4.537915 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 1.194211 0.000000 0.661330 N 7.000000 -1.194211 0.000000 0.661330 N 7.000000 1.194211 0.000000 -0.661330 N 7.000000 -1.194211 0.000000 -0.661330 H 1.000000 0.000000 0.000000 2.338174 H 1.000000 0.000000 0.000000 -2.338174 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.358772 s ] [ CPU TIME: 4.844742 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.011303 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.365315 s ] [ CPU TIME: 5.268733 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.011517 GB ] [ VIRT MEM : 4.856548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.366698 s ] [ CPU TIME: 5.359022 s ] <<<<< .. * mo_num 94 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015385 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.445697 s ] [ CPU TIME: 10.542001 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.015385 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.446487 s ] [ CPU TIME: 10.595419 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015385 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.447268 s ] [ CPU TIME: 10.648256 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015385 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.483962 s ] [ CPU TIME: 13.101568 s ] <<<<< .. AO map initialized : 12753775 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015995 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.486982 s ] [ CPU TIME: 13.304943 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016239 GB ] [ VIRT MEM : 4.942696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.487865 s ] [ CPU TIME: 13.364290 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 73.3387241363525 MB Number of AO integrals : 6519315 cpu time : 303.582710000000 s wall time : 4.77062988281250 s ( x 63.6357708431207 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.124737 GB ] [ VIRT MEM : 5.250702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.450586 s ] [ CPU TIME: 333.810917 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.127949 GB ] [ VIRT MEM : 5.373333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.455215 s ] [ CPU TIME: 333.947571 s ] <<<<< .. .. >>>>> [ RES MEM : 0.127949 GB ] [ VIRT MEM : 5.373333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.455920 s ] [ CPU TIME: 333.972810 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.134296 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.754342 s ] [ CPU TIME: 346.270431 s ] <<<<< .. .. >>>>> [ RES MEM : 0.134296 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.754700 s ] [ CPU TIME: 346.296550 s ] <<<<< .. * Nuclear repulsion energy 212.8576748109533 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.137566 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.796402 s ] [ CPU TIME: 349.249185 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.137600 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.799113 s ] [ CPU TIME: 349.441172 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.137611 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.800397 s ] [ CPU TIME: 349.531714 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.137611 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.801188 s ] [ CPU TIME: 349.587510 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.137611 GB ] [ VIRT MEM : 5.373516 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.801981 s ] [ CPU TIME: 349.643317 s ] <<<<< .. .. >>>>> [ RES MEM : 0.137611 GB ] [ VIRT MEM : 5.375767 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.802428 s ] [ CPU TIME: 349.675182 s ] <<<<< .. Energy of the guess = -278.808388470748 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -292.3931235095 -13.5847350388 0.7363069067 0.0000000000 1 2 -293.9175920511 -1.5244685415 0.4465448689 0.0000000000 2 3 -294.5896876334 -0.6720955823 0.0963631056 0.0000000000 3 4 -294.6141781927 -0.0244905593 0.0163467747 0.0000000000 4 5 -294.6155942854 -0.0014160927 0.0041334986 0.0000000000 5 6 -294.6157352879 -0.0001410025 0.0013687362 0.0000000000 6 7 -294.6157420665 -0.0000067786 0.0005912161 0.0000000000 7 8 -294.6157429244 -0.0000008578 0.0002010017 0.0000000000 8 9 -294.6157427197 0.0000002047 0.0002104378 0.0000000000 0 10 -294.6157430110 -0.0000002913 0.0000911826 0.0000000000 1 11 -294.6157430608 -0.0000000499 0.0000515139 0.0000000000 0 12 -294.6157430712 -0.0000000103 0.0000247832 0.0000000000 1 13 -294.6157430735 -0.0000000023 0.0000136840 0.0000000000 0 14 -294.6157430741 -0.0000000005 0.0000071632 0.0000000000 1 15 -294.6157430742 -0.0000000001 0.0000038669 0.0000000000 0 16 -294.6157430742 -0.0000000000 0.0000021892 0.0000000000 1 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.139862 GB ] [ VIRT MEM : 5.375767 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.744660 s ] [ CPU TIME: 543.924815 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.6632238096 2 -15.6631869070 3 -15.6623534035 4 -15.6623503547 5 -11.3436076930 6 -11.3435726771 7 -1.4433131134 8 -1.3388389677 9 -1.1928931374 10 -1.0265303110 11 -0.9600940055 12 -0.7897941805 13 -0.7503260941 14 -0.6989104122 15 -0.6452383260 16 -0.5629197030 17 -0.5318369185 18 -0.5247179416 19 -0.4947396999 20 -0.4331415282 21 -0.4161948249 22 0.0352346538 23 0.0857652343 24 0.2049806338 25 0.2051314694 26 0.2936570123 27 0.3258837241 28 0.3535264417 29 0.4332711900 30 0.4826753776 31 0.5132053352 32 0.6061883742 33 0.6464596375 34 0.6843590535 35 0.6913765350 36 0.6927044233 37 0.7247810110 38 0.8320154120 39 0.8721108165 40 0.8984811319 41 0.9135278395 42 0.9140081068 43 0.9635914244 44 0.9737351892 45 0.9779762909 46 1.0263739670 47 1.0356396321 48 1.0690420506 49 1.0939221172 50 1.0963874408 51 1.1387214228 52 1.1609922953 53 1.1768040823 54 1.2790395520 55 1.2921341676 56 1.3501170986 57 1.3823295025 58 1.4748759870 59 1.5436904702 60 1.5760080741 61 1.6222545642 62 1.6638286347 63 1.6904677257 64 1.7251885292 65 1.7883298303 66 1.7968765173 67 1.8635492267 68 1.8948507315 69 1.8988373245 70 1.9797262669 71 1.9831191791 72 2.0240642169 73 2.1825332070 74 2.3167709272 75 2.3644153700 76 2.3655235916 77 2.4128939703 78 2.4466618146 79 2.5190764173 80 2.5526510363 81 2.6077414331 82 2.6383524225 83 2.6653548415 84 2.7544381758 85 2.7699681569 86 2.8134079815 87 3.0085766924 88 3.0111474465 89 3.0803374305 90 3.1086903217 91 3.2018842110 92 3.2214121077 93 3.4310412804 94 3.7651351131 ======== ================ .. >>>>> [ RES MEM : 0.140072 GB ] [ VIRT MEM : 5.514488 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.750935 s ] [ CPU TIME: 544.361845 s ] <<<<< .. * SCF energy -294.6157430742373 .. >>>>> [ RES MEM : 0.140221 GB ] [ VIRT MEM : 5.514488 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.852756 s ] [ CPU TIME: 550.728142 s ] <<<<< .. Wall time: 0:00:17