Date: 25/02/2021 15:57:13 =============== 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 : CBD_D4h Task server running : tcp://172.28.0.166:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001265 s ] [ CPU TIME: 0.061632 s ] <<<<< .. * mo_num 80 Read mo_coef .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.019421 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.041096 s ] [ CPU TIME: 1.099752 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.079056 s ] [ CPU TIME: 3.329997 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.082698 s ] [ CPU TIME: 3.532705 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.085832 s ] [ CPU TIME: 3.704164 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.088426 s ] [ CPU TIME: 3.850716 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.092116 s ] [ CPU TIME: 4.068871 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.101045 s ] [ CPU TIME: 4.604088 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.020142 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.103394 s ] [ CPU TIME: 4.745250 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.020145 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.105862 s ] [ CPU TIME: 4.893494 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020145 GB ] [ VIRT MEM : 4.920952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.107992 s ] [ CPU TIME: 5.021053 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.017702 0.000000 C 6.000000 1.017702 0.000000 0.000000 C 6.000000 -1.017702 0.000000 0.000000 C 6.000000 0.000000 -1.017702 0.000000 H 1.000000 0.000000 2.092429 0.000000 H 1.000000 2.092429 0.000000 0.000000 H 1.000000 0.000000 -2.092429 0.000000 H 1.000000 -2.092429 0.000000 0.000000 ================ ============ ============ ============ ============ * mo_label Natural .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.148215 s ] [ CPU TIME: 7.483478 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.161436 s ] [ CPU TIME: 8.314888 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.162082 s ] [ CPU TIME: 8.356069 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.164284 s ] [ CPU TIME: 8.496247 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.168824 s ] [ CPU TIME: 8.784930 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.169089 s ] [ CPU TIME: 8.802376 s ] <<<<< .. * Nuclear repulsion energy 99.44981960704467 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.179190 s ] [ CPU TIME: 9.458035 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.179943 s ] [ CPU TIME: 9.506799 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022999 GB ] [ VIRT MEM : 5.007198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.204569 s ] [ CPU TIME: 11.104666 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.023243 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.205625 s ] [ CPU TIME: 11.174003 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.023243 GB ] [ VIRT MEM : 5.011105 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.206350 s ] [ CPU TIME: 11.221505 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 36.3832054138184 MB Number of AO integrals : 3212443 cpu time : 94.6164210000000 s wall time : 1.66338396072388 s ( x 56.8818885080655 ) .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.090820 GB ] [ VIRT MEM : 5.275040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.905022 s ] [ CPU TIME: 108.287624 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.091053 GB ] [ VIRT MEM : 5.275040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.908129 s ] [ CPU TIME: 108.499862 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.091053 GB ] [ VIRT MEM : 5.275040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.908732 s ] [ CPU TIME: 108.543017 s ] <<<<< .. .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.091053 GB ] [ VIRT MEM : 5.275040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.909321 s ] [ CPU TIME: 108.584226 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.096439 GB ] [ VIRT MEM : 5.377892 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.913368 s ] [ CPU TIME: 108.858900 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.096989 GB ] [ VIRT MEM : 5.377892 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.915094 s ] [ CPU TIME: 108.979361 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.096989 GB ] [ VIRT MEM : 5.377892 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.915675 s ] [ CPU TIME: 109.022658 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.096989 GB ] [ VIRT MEM : 5.377892 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.916253 s ] [ CPU TIME: 109.063028 s ] <<<<< .. .. >>>>> [ RES MEM : 0.096989 GB ] [ VIRT MEM : 5.381802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.916597 s ] [ CPU TIME: 109.087699 s ] <<<<< .. Energy of the guess = -153.592494457380 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -153.5987217676 -0.0062273102 0.0133197488 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.097614 GB ] [ VIRT MEM : 5.381802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.945314 s ] [ CPU TIME: 111.112150 s ] <<<<< .. 2 -153.5992824337 -0.0005606661 0.0078347388 0.0000000000 2 3 -153.5993776290 -0.0000951953 0.0015886613 0.0000000000 3 4 -153.5993880455 -0.0000104165 0.0007629363 0.0000000000 4 5 -153.5993889279 -0.0000008824 0.0009336588 0.5000000000 0 6 -153.5993891642 -0.0000002363 0.0003641939 0.2500000000 1 7 -153.5993893362 -0.0000001720 0.0002601073 0.1250000000 0 8 -153.5993894435 -0.0000001073 0.0001632576 0.0625000000 1 9 -153.5993894920 -0.0000000485 0.0000887620 0.0312500000 0 10 -153.5993895080 -0.0000000160 0.0000434039 0.0156250000 1 11 -153.5993895122 -0.0000000042 0.0000199080 0.0078125000 0 12 -153.5993895131 -0.0000000010 0.0000088613 0.0039062500 1 13 -153.5993895133 -0.0000000002 0.0000038964 0.0019531250 0 14 -153.5993895134 -0.0000000001 0.0000017098 0.0009765625 1 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.106014 GB ] [ VIRT MEM : 5.381985 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.739439 s ] [ CPU TIME: 264.494423 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2582130946 2 -11.2574240072 3 -11.2571941956 4 -11.2564072128 5 -1.1810996245 6 -0.8822360493 7 -0.8765088405 8 -0.7110172253 9 -0.7097073765 10 -0.5532129506 11 -0.5256078237 12 -0.5186931373 13 -0.4774934116 14 -0.2324521379 15 0.0308221938 16 0.0808020420 17 0.0855868947 18 0.0859006852 19 0.1015333414 20 0.1321082597 21 0.1395711936 22 0.1621306674 23 0.1688031075 24 0.1697768657 25 0.1699054569 26 0.1750246246 27 0.1806473161 28 0.2192980389 29 0.2496253245 30 0.2519489163 31 0.2897501924 32 0.3032290587 33 0.3457429134 34 0.3823556963 35 0.3908669182 36 0.4019256373 37 0.4489030081 38 0.4577706319 39 0.5239537161 40 0.7807131525 41 0.8095479261 42 0.8798441866 43 0.9198550877 44 0.9369594832 45 0.9396365732 46 0.9506152482 47 0.9540460942 48 0.9938005865 49 1.0279727987 50 1.0860989046 51 1.1282348178 52 1.1331848125 53 1.1544274755 54 1.2354160165 55 1.2492299272 56 1.2615738092 57 1.4862945471 58 1.4884985435 59 1.4897279716 60 1.5624841606 61 1.5828332210 62 1.8064646995 63 1.8094997708 64 1.8900274429 65 1.9029415940 66 2.1567138149 67 2.2903172338 68 2.2934627129 69 2.2966233785 70 2.4888394167 71 2.4947235453 72 2.6322451118 73 2.7388076230 74 2.7476782117 75 2.7483537237 76 2.9866336728 77 2.9898930806 78 2.9938802533 79 3.2835793494 80 3.4109892061 ======== ================ .. >>>>> [ RES MEM : 0.106434 GB ] [ VIRT MEM : 5.556309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.743120 s ] [ CPU TIME: 264.740993 s ] <<<<< .. * SCF energy -153.5993895133880 .. >>>>> [ RES MEM : 0.106560 GB ] [ VIRT MEM : 5.556309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.847411 s ] [ CPU TIME: 271.631206 s ] <<<<< .. Wall time: 0:00:08