Date: 01/03/2021 09:00:35 =============== 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_CASPT2 Task server running : tcp://172.28.1.107:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001473 s ] [ CPU TIME: 0.058361 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.055973 s ] [ CPU TIME: 0.059224 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.063091 s ] [ CPU TIME: 0.059926 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.072599 s ] [ CPU TIME: 0.060772 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.073061 s ] [ CPU TIME: 0.061106 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019211 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.087933 s ] [ CPU TIME: 0.203358 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019478 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.092792 s ] [ CPU TIME: 0.442098 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019531 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.096850 s ] [ CPU TIME: 0.662573 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.100585 s ] [ CPU TIME: 0.895871 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.104291 s ] [ CPU TIME: 1.135121 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.110460 s ] [ CPU TIME: 1.548125 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.112783 s ] [ CPU TIME: 1.703837 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.115334 s ] [ CPU TIME: 1.874805 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.117758 s ] [ CPU TIME: 2.036798 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 1.024832 0.000000 0.000000 C 6.000000 0.000000 -1.024832 0.000000 C 6.000000 -1.024832 0.000000 0.000000 C 6.000000 0.000000 1.024832 0.000000 H 1.000000 2.100528 0.000000 0.000000 H 1.000000 0.000000 -2.100528 0.000000 H 1.000000 -2.100528 0.000000 0.000000 H 1.000000 0.000000 2.100528 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.122551 s ] [ CPU TIME: 2.361274 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.019997 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.129690 s ] [ CPU TIME: 2.844820 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.020241 GB ] [ VIRT MEM : 4.921974 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.131003 s ] [ CPU TIME: 2.933300 s ] <<<<< .. * mo_num 128 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.025684 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.199424 s ] [ CPU TIME: 7.613036 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.025684 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.200035 s ] [ CPU TIME: 7.656914 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.025684 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.200649 s ] [ CPU TIME: 7.699996 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.025684 GB ] [ VIRT MEM : 5.013069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.215101 s ] [ CPU TIME: 8.722841 s ] <<<<< .. AO map initialized : 43398586 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.026611 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.217863 s ] [ CPU TIME: 8.918212 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.026611 GB ] [ VIRT MEM : 5.014050 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.218679 s ] [ CPU TIME: 8.976218 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 242.481685638428 MB Number of AO integrals : 21361807 cpu time : 422.209568000000 s wall time : 7.28823399543762 s ( x 57.9302981029835 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.294659 GB ] [ VIRT MEM : 5.512177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.588769 s ] [ CPU TIME: 437.032300 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.298180 GB ] [ VIRT MEM : 5.639725 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.595788 s ] [ CPU TIME: 437.513400 s ] <<<<< .. .. >>>>> [ RES MEM : 0.298180 GB ] [ VIRT MEM : 5.639725 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.596164 s ] [ CPU TIME: 437.540040 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.305744 GB ] [ VIRT MEM : 5.639908 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.740681 s ] [ CPU TIME: 446.749703 s ] <<<<< .. .. >>>>> [ RES MEM : 0.305744 GB ] [ VIRT MEM : 5.639908 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.740952 s ] [ CPU TIME: 446.770042 s ] <<<<< .. * Nuclear repulsion energy 98.86834616073720 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.309273 GB ] [ VIRT MEM : 5.641865 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.822473 s ] [ CPU TIME: 452.611107 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.309277 GB ] [ VIRT MEM : 5.641865 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.825861 s ] [ CPU TIME: 452.854520 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.309277 GB ] [ VIRT MEM : 5.641865 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.826887 s ] [ CPU TIME: 452.927817 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.309277 GB ] [ VIRT MEM : 5.641865 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.827493 s ] [ CPU TIME: 452.971624 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.309277 GB ] [ VIRT MEM : 5.641865 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.828068 s ] [ CPU TIME: 453.012853 s ] <<<<< .. .. >>>>> [ RES MEM : 0.309277 GB ] [ VIRT MEM : 5.646008 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.828444 s ] [ CPU TIME: 453.039584 s ] <<<<< .. Energy of the guess = -142.422142543338 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -151.8487513741 -9.4266088307 0.6566046460 0.0000000000 1 2 -153.4520690671 -1.6033176930 0.2127816077 0.0000000000 2 3 -153.6058708232 -0.1538017561 0.0448807619 0.0000000000 3 4 -153.6130488962 -0.0071780729 0.0035262703 0.0000000000 4 5 -153.6132110593 -0.0001621631 0.0018479341 0.0000000000 5 6 -153.6132311301 -0.0000200708 0.0011055876 0.0000000000 6 7 -153.6132389359 -0.0000078058 0.0011970329 0.0000000000 7 8 -153.6132612791 -0.0000223432 0.0009649054 0.0000000000 8 9 -153.6133098838 -0.0000486047 0.0005352164 0.0000000000 9 10 -153.6133101091 -0.0000002253 0.0005363683 0.5000000000 0 11 -153.6133102952 -0.0000001861 0.0002063569 0.2500000000 1 12 -153.6133104209 -0.0000001257 0.0001984711 0.1250000000 0 13 -153.6133105310 -0.0000001101 0.0001860019 0.0625000000 1 14 -153.6133106402 -0.0000001093 0.0001720884 0.0312500000 0 15 -153.6133107492 -0.0000001090 0.0001587198 0.0156250000 1 16 -153.6133103776 0.0000003717 0.0001711727 0.0312500000 0 17 -153.6133105145 -0.0000001370 0.0001818449 0.0156250000 1 18 -153.6133106446 -0.0000001300 0.0001584653 0.0078125000 0 19 -153.6133107650 -0.0000001204 0.0001536874 0.0039062500 1 20 -153.6133108745 -0.0000001095 0.0001404403 0.0019531250 0 21 -153.6133109728 -0.0000000983 0.0001336210 0.0009765625 1 22 -153.6133110605 -0.0000000877 0.0001243792 0.0004882812 0 23 -153.6133111386 -0.0000000780 0.0001175836 0.0002441406 1 24 -153.6133112078 -0.0000000693 0.0001102204 0.0001220703 0 25 -153.6133112692 -0.0000000614 0.0001039327 0.0000610352 1 26 -153.6133113237 -0.0000000544 0.0000976781 0.0000305176 0 27 -153.6133113719 -0.0000000482 0.0000920084 0.0000152588 1 28 -153.6133114147 -0.0000000427 0.0000865547 0.0000076294 0 29 -153.6133114525 -0.0000000379 0.0000814951 0.0000038147 1 30 -153.6133114861 -0.0000000336 0.0000766919 0.0000019073 0 31 -153.6133115158 -0.0000000297 0.0000721960 0.0000009537 1 32 -153.6133117469 -0.0000002310 0.0000003076 0.0000004768 2 33 -153.6133117469 -0.0000000000 0.0000002062 0.0000002384 0 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.314575 GB ] [ VIRT MEM : 5.646236 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.814165 s ] [ CPU TIME: 1221.650386 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2641871955 2 -11.2634235115 3 -11.2631988834 4 -11.2624332674 5 -1.1729349393 6 -0.8804012477 7 -0.8743132944 8 -0.7111250469 9 -0.7064960010 10 -0.5488702243 11 -0.5229955135 12 -0.5159444296 13 -0.4745390213 14 -0.2325712587 15 0.0297318948 16 0.0375078878 17 0.0421819503 18 0.0442892400 19 0.0576282703 20 0.1193426434 21 0.1230885689 22 0.1291476295 23 0.1352229228 24 0.1431655656 25 0.1505109744 26 0.1505276640 27 0.1584479022 28 0.1597059383 29 0.1667736630 30 0.1684044078 31 0.1773880410 32 0.1918527010 33 0.2546286262 34 0.2590926848 35 0.2662764916 36 0.3191660507 37 0.3319986755 38 0.3334230714 39 0.3360668295 40 0.3729027166 41 0.3886590897 42 0.4182300606 43 0.4192350700 44 0.4214253835 45 0.4293817033 46 0.4544477435 47 0.4586299761 48 0.4721669598 49 0.4868242899 50 0.5282665080 51 0.5293704882 52 0.5553784289 53 0.5561735789 54 0.5858101397 55 0.5868422311 56 0.6266056496 57 0.6352495224 58 0.6363250661 59 0.6395659967 60 0.6605611967 61 0.6649146149 62 0.6687456248 63 0.6944769575 64 0.7045363680 65 0.7224508638 66 0.7655212294 67 0.7664267850 68 0.8409711870 69 0.8463224198 70 0.8502222151 71 0.8525262570 72 0.8634575017 73 0.9012305002 74 1.0263844952 75 1.0288317787 76 1.0305261282 77 1.0629175355 78 1.0698175258 79 1.0973443445 80 1.1003026068 81 1.1098700948 82 1.1941226117 83 1.2853530951 84 1.3012357398 85 1.3564130870 86 1.3852434099 87 1.4360263455 88 1.4748601898 89 1.5034893952 90 1.5080431046 91 1.5720019114 92 1.6315669441 93 1.6317225673 94 1.6331968328 95 1.7230358640 96 1.7242324903 97 1.7269542835 98 1.7319281940 99 1.7325086486 100 1.8510434394 101 1.8555471223 102 1.8807754875 103 1.8816520738 104 1.9243560450 105 2.0300389817 106 2.0374574988 107 2.0379864830 108 2.1236841213 109 2.2197285043 110 2.2622303307 111 2.2729273276 112 2.2749468777 113 2.2867641984 114 2.3202788958 115 2.3242008474 116 2.3728115642 117 2.6220786978 118 2.7075491305 119 2.7314476679 120 2.7363382544 121 2.7617206641 122 2.8103893023 123 2.8200159263 124 3.0199226750 125 3.4449564996 126 3.6386699516 127 3.6455330522 128 4.4450398843 ======== ================ .. >>>>> [ RES MEM : 0.314976 GB ] [ VIRT MEM : 5.784958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.820799 s ] [ CPU TIME: 1222.103159 s ] <<<<< .. * SCF energy -153.6133117468606 .. >>>>> [ RES MEM : 0.315048 GB ] [ VIRT MEM : 5.784958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.035561 s ] [ CPU TIME: 1236.082312 s ] <<<<< .. Wall time: 0:00:30