Date: 27/10/2020 21:57:29 =============== 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 : cyclopentadiene Task server running : tcp://172.28.0.116:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.009018 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.029055 s ] [ CPU TIME: 0.020094 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.031117 s ] [ CPU TIME: 0.020729 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.067474 s ] [ CPU TIME: 0.022019 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068069 s ] [ CPU TIME: 0.022432 s ] <<<<< .. * mo_num 100 Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.011055 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.124769 s ] [ CPU TIME: 1.046986 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011055 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.151372 s ] [ CPU TIME: 2.610340 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 10485760 * Dimension of the psi arrays 10485760 * N_int 2 Read psi_det * Number of unique beta determinants 1083740 * Number of unique alpha determinants 1067488 Read psi_coef 10485760 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.216171 GB ] [ VIRT MEM : 7.190525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.701055 s ] [ CPU TIME: 2876.079809 s ] <<<<< .. * Number of active MOs 95 * Number of core MOs 5 * Number of inactive MOs 0 Core MOs: 1 2 3 4 5 Active MOs: 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 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 .. >>>>> [ RES MEM : 2.216400 GB ] [ VIRT MEM : 7.190525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.705239 s ] [ CPU TIME: 2876.378051 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 2.0000000000 10.0000000000 6 1.9872466433 11.9872466433 7 1.9839984426 13.9712450859 8 1.9839305751 15.9551756610 9 1.9792935921 17.9344692531 10 1.9787900505 19.9132593036 11 1.9779296828 21.8911889864 12 1.9755025700 23.8666915564 13 1.9746869302 25.8413784866 14 1.9720610241 27.8134395107 15 1.9712800265 29.7847195372 16 1.9703004676 31.7550200048 17 1.9519512795 33.7069712843 18 1.9181302819 35.6251015662 19 0.0698944163 35.6949959825 20 0.0377942103 35.7327901929 21 0.0178380703 35.7506282632 22 0.0167374276 35.7673656908 23 0.0146214889 35.7819871797 24 0.0143899731 35.7963771528 25 0.0133354258 35.8097125786 26 0.0127031728 35.8224157514 27 0.0121512411 35.8345669924 28 0.0118878492 35.8464548416 29 0.0111932922 35.8576481338 30 0.0105752597 35.8682233935 31 0.0100087735 35.8782321670 32 0.0069661042 35.8851982712 33 0.0061645869 35.8913628581 34 0.0060545232 35.8974173813 35 0.0060330677 35.9034504490 36 0.0058302402 35.9092806892 37 0.0058286297 35.9151093189 38 0.0056084518 35.9207177706 39 0.0052952110 35.9260129816 40 0.0052911851 35.9313041667 41 0.0048580689 35.9361622356 42 0.0042755481 35.9404377838 43 0.0036558003 35.9440935841 44 0.0035992463 35.9476928303 45 0.0032255716 35.9509184020 46 0.0030011537 35.9539195557 47 0.0029723923 35.9568919480 48 0.0026491127 35.9595410607 49 0.0024994329 35.9620404935 50 0.0023798736 35.9644203671 51 0.0022027313 35.9666230984 52 0.0020581008 35.9686811992 53 0.0019119566 35.9705931558 54 0.0019106835 35.9725038393 55 0.0018166123 35.9743204516 56 0.0015773809 35.9758978325 57 0.0015267879 35.9774246204 58 0.0013004834 35.9787251038 59 0.0012783777 35.9800034814 60 0.0011810407 35.9811845222 61 0.0011079420 35.9822924642 62 0.0010253318 35.9833177960 63 0.0009744964 35.9842922924 64 0.0009650548 35.9852573472 65 0.0009522684 35.9862096156 66 0.0009229587 35.9871325744 67 0.0009027132 35.9880352876 68 0.0008845125 35.9889198001 69 0.0008019828 35.9897217829 70 0.0007945255 35.9905163084 71 0.0007429786 35.9912592870 72 0.0006831247 35.9919424117 73 0.0006627344 35.9926051461 74 0.0006096154 35.9932147616 75 0.0005750373 35.9937897988 76 0.0004741609 35.9942639597 77 0.0004663669 35.9947303266 78 0.0004641065 35.9951944331 79 0.0004388852 35.9956333183 80 0.0004160877 35.9960494060 81 0.0004058188 35.9964552249 82 0.0003378777 35.9967931026 83 0.0003254973 35.9971185999 84 0.0003126131 35.9974312130 85 0.0003028495 35.9977340625 86 0.0002587430 35.9979928056 87 0.0002552883 35.9982480939 88 0.0002459312 35.9984940251 89 0.0002266067 35.9987206317 90 0.0001675511 35.9988881828 91 0.0001561529 35.9990443357 92 0.0001373434 35.9991816791 93 0.0001303825 35.9993120616 94 0.0001227393 35.9994348009 95 0.0001183153 35.9995531163 96 0.0001170066 35.9996701229 97 0.0001014592 35.9997715821 98 0.0000803860 35.9998519680 99 0.0000784599 35.9999304279 100 0.0000695721 36.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.220703 GB ] [ VIRT MEM : 7.280701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.734267 s ] [ CPU TIME: 2878.432590 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.220703 GB ] [ VIRT MEM : 7.280701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.735289 s ] [ CPU TIME: 2878.504576 s ] <<<<< .. * Saved determinants 1 Wall time: 0:02:12