Date: 25/01/2021 21:03:43 =============== 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://172.28.0.98:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.016118 s ] [ CPU TIME: 0.032551 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.023147 s ] [ CPU TIME: 0.033041 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.036238 s ] [ CPU TIME: 0.033956 s ] <<<<< .. * mo_num 80 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.049464 s ] [ CPU TIME: 0.034976 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.111505 s ] [ CPU TIME: 2.478575 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.144471 s ] [ CPU TIME: 4.446283 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 12703563 * Dimension of the psi arrays 12703563 * N_int 2 Read psi_det * Number of unique beta determinants 1067334 * Number of unique alpha determinants 1067334 Read psi_coef 12703563 2 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 3.449070 GB ] [ VIRT MEM : 8.424877 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173.546693 s ] [ CPU TIME: 3608.937180 s ] <<<<< .. * Number of active MOs 76 * 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 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 .. >>>>> [ RES MEM : 3.449184 GB ] [ VIRT MEM : 8.424877 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173.559460 s ] [ CPU TIME: 3609.841991 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 1.9848537704 9.9848537704 6 1.9805025817 11.9653563521 7 1.9804750221 13.9458313742 8 1.9775952491 15.9234266233 9 1.9759437394 17.8993703626 10 1.9677205461 19.8670909087 11 1.9676550776 21.8347459863 12 1.9643017718 23.7990477581 13 1.9066737853 25.7057215434 14 0.9965848652 26.7023064085 15 0.9941528614 27.6964592699 16 0.0711579052 27.7676171751 17 0.0211197732 27.7887369483 18 0.0209791490 27.8097160973 19 0.0187972915 27.8285133888 20 0.0177436044 27.8462569932 21 0.0153117990 27.8615687923 22 0.0136119251 27.8751807174 23 0.0135966345 27.8887773519 24 0.0098713619 27.8986487138 25 0.0080329400 27.9066816538 26 0.0072265170 27.9139081708 27 0.0071851173 27.9210932881 28 0.0065035462 27.9275968343 29 0.0062559548 27.9338527890 30 0.0054426026 27.9392953917 31 0.0050552875 27.9443506792 32 0.0050513940 27.9494020731 33 0.0046644756 27.9540665487 34 0.0040233100 27.9580898587 35 0.0033233244 27.9614131832 36 0.0033085793 27.9647217625 37 0.0024672700 27.9671890325 38 0.0024387619 27.9696277945 39 0.0024362306 27.9720640251 40 0.0022929679 27.9743569929 41 0.0022848930 27.9766418860 42 0.0022837227 27.9789256086 43 0.0016609599 27.9805865685 44 0.0016304918 27.9822170603 45 0.0013846773 27.9836017376 46 0.0013785189 27.9849802564 47 0.0012183157 27.9861985721 48 0.0011800911 27.9873786632 49 0.0011697308 27.9885483941 50 0.0010704356 27.9896188297 51 0.0010024271 27.9906212568 52 0.0009363415 27.9915575982 53 0.0009337647 27.9924913630 54 0.0009240998 27.9934154628 55 0.0007491025 27.9941645653 56 0.0007402209 27.9949047862 57 0.0005237269 27.9954285131 58 0.0004667838 27.9958952969 59 0.0004120392 27.9963073361 60 0.0003953755 27.9967027116 61 0.0003933772 27.9970960888 62 0.0003588157 27.9974549045 63 0.0003079669 27.9977628714 64 0.0002968114 27.9980596828 65 0.0002714086 27.9983310914 66 0.0002662613 27.9985973527 67 0.0002538719 27.9988512246 68 0.0001837167 27.9990349412 69 0.0001381426 27.9991730838 70 0.0001340904 27.9993071742 71 0.0001326511 27.9994398253 72 0.0001091883 27.9995490136 73 0.0001023635 27.9996513771 74 0.0000748995 27.9997262766 75 0.0000747724 27.9998010490 76 0.0000742408 27.9998752898 77 0.0000431235 27.9999184133 78 0.0000406503 27.9999590636 79 0.0000243920 27.9999834556 80 0.0000165444 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 3.453133 GB ] [ VIRT MEM : 8.511005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173.582644 s ] [ CPU TIME: 3611.482024 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 3.453133 GB ] [ VIRT MEM : 8.511005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173.583493 s ] [ CPU TIME: 3611.542789 s ] <<<<< .. * Saved determinants 1 Wall time: 0:02:58