Date: 24/01/2021 07:11:10 =============== 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_D2h Task server running : tcp://172.28.1.58:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.027017 s ] [ CPU TIME: 0.032655 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.032026 s ] [ CPU TIME: 0.033143 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.040138 s ] [ CPU TIME: 0.034003 s ] <<<<< .. * mo_num 128 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.045608 s ] [ CPU TIME: 0.034996 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.095859 s ] [ CPU TIME: 2.178052 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.113713 s ] [ CPU TIME: 3.300968 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 15369849 * Dimension of the psi arrays 15369849 * N_int 2 Read psi_det * Number of unique beta determinants 1390406 * Number of unique alpha determinants 1390406 Read psi_coef 15369849 2 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 4.179977 GB ] [ VIRT MEM : 9.180141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 232.862095 s ] [ CPU TIME: 6037.293229 s ] <<<<< .. * Number of active MOs 124 * Number of core MOs 4 * Number of inactive MOs 0 Core MOs: 1 2 3 4 Active MOs: 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 Core, Inactive and Active MOs: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 .. >>>>> [ RES MEM : 4.180305 GB ] [ VIRT MEM : 9.180141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 232.881430 s ] [ CPU TIME: 6038.663937 s ] <<<<< .. MOs are now **Natural** Eigenvalues ----------- ======== ================ ================ MO Eigenvalue Cumulative ======== ================ ================ 1 2.0000000000 2.0000000000 2 2.0000000000 4.0000000000 3 2.0000000000 6.0000000000 4 2.0000000000 8.0000000000 5 1.9850331979 9.9850331979 6 1.9806374880 11.9656706860 7 1.9785865950 13.9442572810 8 1.9757107986 15.9199680796 9 1.9748668077 17.8948348873 10 1.9709354466 19.8657703339 11 1.9626200187 21.8283903526 12 1.9618383062 23.7902286587 13 1.9480516630 25.7382803217 14 1.4483638189 27.1866441406 15 0.5295911127 27.7162352533 16 0.0356890265 27.7519242798 17 0.0269369078 27.7788611876 18 0.0207126469 27.7995738345 19 0.0164786155 27.8160524500 20 0.0148992706 27.8309517206 21 0.0148501296 27.8458018501 22 0.0127074977 27.8585093478 23 0.0120945052 27.8706038530 24 0.0091746861 27.8797785391 25 0.0090136847 27.8887922239 26 0.0080889940 27.8968812179 27 0.0075250548 27.9044062727 28 0.0068444998 27.9112507725 29 0.0067614702 27.9180122427 30 0.0066826500 27.9246948927 31 0.0066595634 27.9313544561 32 0.0054290312 27.9367834872 33 0.0047018011 27.9414852884 34 0.0045044231 27.9459897115 35 0.0042322361 27.9502219476 36 0.0038449854 27.9540669330 37 0.0031002459 27.9571671789 38 0.0029625767 27.9601297556 39 0.0027121672 27.9628419228 40 0.0027056082 27.9655475310 41 0.0025366967 27.9680842277 42 0.0021756323 27.9702598600 43 0.0021749778 27.9724348378 44 0.0017879997 27.9742228375 45 0.0017848000 27.9760076375 46 0.0016062202 27.9776138577 47 0.0014962988 27.9791101566 48 0.0014956096 27.9806057661 49 0.0012701243 27.9818758904 50 0.0010825453 27.9829584357 51 0.0010503734 27.9840088091 52 0.0010062651 27.9850150741 53 0.0008227547 27.9858378289 54 0.0008182792 27.9866561081 55 0.0007899231 27.9874460312 56 0.0006993934 27.9881454246 57 0.0006831212 27.9888285458 58 0.0006522403 27.9894807861 59 0.0006173373 27.9900981234 60 0.0005466763 27.9906447996 61 0.0005235865 27.9911683862 62 0.0004906156 27.9916590018 63 0.0004770843 27.9921360861 64 0.0004769136 27.9926129997 65 0.0004638058 27.9930768055 66 0.0003887708 27.9934655763 67 0.0003678495 27.9938334259 68 0.0003194028 27.9941528287 69 0.0003170398 27.9944698685 70 0.0003130303 27.9947828988 71 0.0003112356 27.9950941343 72 0.0003075200 27.9954016544 73 0.0002800331 27.9956816875 74 0.0002681626 27.9959498501 75 0.0002534038 27.9962032539 76 0.0002303810 27.9964336349 77 0.0002130013 27.9966466362 78 0.0001726529 27.9968192892 79 0.0001687013 27.9969879904 80 0.0001654240 27.9971534145 81 0.0001623664 27.9973157809 82 0.0001618354 27.9974776163 83 0.0001511658 27.9976287821 84 0.0001438751 27.9977726572 85 0.0001412845 27.9979139417 86 0.0001343569 27.9980482987 87 0.0001317948 27.9981800935 88 0.0001207256 27.9983008191 89 0.0001190500 27.9984198690 90 0.0001125064 27.9985323754 91 0.0001082623 27.9986406377 92 0.0000935937 27.9987342314 93 0.0000881700 27.9988224014 94 0.0000788403 27.9989012417 95 0.0000740872 27.9989753289 96 0.0000714491 27.9990467779 97 0.0000657488 27.9991125267 98 0.0000603570 27.9991728837 99 0.0000594609 27.9992323446 100 0.0000513509 27.9992836955 101 0.0000495493 27.9993332447 102 0.0000470522 27.9993802969 103 0.0000466914 27.9994269883 104 0.0000403681 27.9994673564 105 0.0000395903 27.9995069466 106 0.0000387862 27.9995457329 107 0.0000382014 27.9995839343 108 0.0000380497 27.9996219840 109 0.0000361621 27.9996581461 110 0.0000334882 27.9996916343 111 0.0000321675 27.9997238018 112 0.0000302339 27.9997540357 113 0.0000286531 27.9997826888 114 0.0000259715 27.9998086602 115 0.0000259224 27.9998345827 116 0.0000255663 27.9998601489 117 0.0000244052 27.9998845542 118 0.0000243883 27.9999089425 119 0.0000197055 27.9999286480 120 0.0000133223 27.9999419703 121 0.0000131855 27.9999551558 122 0.0000100623 27.9999652181 123 0.0000073430 27.9999725611 124 0.0000072179 27.9999797790 125 0.0000059770 27.9999857560 126 0.0000049568 27.9999907129 127 0.0000049182 27.9999956311 128 0.0000043689 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 4.189930 GB ] [ VIRT MEM : 9.270256 GB ] <<<<< .. .. >>>>> [ WALL TIME: 232.911975 s ] [ CPU TIME: 6040.823016 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 4.189930 GB ] [ VIRT MEM : 9.270256 GB ] <<<<< .. .. >>>>> [ WALL TIME: 232.912780 s ] [ CPU TIME: 6040.881030 s ] <<<<< .. * Saved determinants 1 Wall time: 0:03:58