Date: 26/01/2021 06:48:05 =============== 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://172.28.0.97:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.041168 s ] [ CPU TIME: 0.030731 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056840 s ] [ CPU TIME: 0.031172 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068277 s ] [ CPU TIME: 0.032049 s ] <<<<< .. * mo_num 128 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077389 s ] [ CPU TIME: 0.032999 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 4.927559 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.134558 s ] [ CPU TIME: 1.881982 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 4.927559 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.160326 s ] [ CPU TIME: 3.374371 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 15368193 * Dimension of the psi arrays 15368193 * N_int 2 Read psi_det * Number of unique beta determinants 1350769 * Number of unique alpha determinants 1350769 Read psi_coef 15368193 2 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 4.175465 GB ] [ VIRT MEM : 9.171120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 228.187202 s ] [ CPU TIME: 6066.834491 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 : 4.175892 GB ] [ VIRT MEM : 9.171120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 228.216174 s ] [ CPU TIME: 6068.887976 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 1.9849340311 9.9849340311 6 1.9806456598 11.9655796909 7 1.9785940621 13.9441737530 8 1.9757939964 15.9199677494 9 1.9750165979 17.8949843473 10 1.9713603658 19.8663447131 11 1.9645883006 21.8309330137 12 1.9638167283 23.7947497421 13 1.9386547210 25.7334044631 14 1.4515803892 27.1849848523 15 0.5293393667 27.7143242190 16 0.0472336606 27.7615578796 17 0.0247591207 27.7863170003 18 0.0196552259 27.8059722263 19 0.0161131148 27.8220853411 20 0.0149939185 27.8370792596 21 0.0145398685 27.8516191281 22 0.0128142572 27.8644333853 23 0.0121558403 27.8765892256 24 0.0090889469 27.8856781725 25 0.0074911136 27.8931692860 26 0.0071775013 27.9003467874 27 0.0067804847 27.9071272721 28 0.0065597323 27.9136870044 29 0.0064966271 27.9201836314 30 0.0064215156 27.9266051471 31 0.0060408922 27.9326460393 32 0.0053412905 27.9379873298 33 0.0045904014 27.9425777312 34 0.0044180199 27.9469957511 35 0.0041156513 27.9511114023 36 0.0035610264 27.9546724287 37 0.0030847161 27.9577571448 38 0.0029380716 27.9606952164 39 0.0027471411 27.9634423575 40 0.0027092500 27.9661516074 41 0.0025153948 27.9686670023 42 0.0021801418 27.9708471441 43 0.0021754874 27.9730226315 44 0.0017603216 27.9747829531 45 0.0017516063 27.9765345594 46 0.0016081038 27.9781426632 47 0.0014911810 27.9796338442 48 0.0013671182 27.9810009623 49 0.0012733639 27.9822743263 50 0.0011001559 27.9833744822 51 0.0010634642 27.9844379464 52 0.0009962287 27.9854341751 53 0.0008252644 27.9862594395 54 0.0008088989 27.9870683384 55 0.0008087151 27.9878770534 56 0.0007897563 27.9886668098 57 0.0007031746 27.9893699844 58 0.0006185221 27.9899885064 59 0.0005230395 27.9905115459 60 0.0005183597 27.9910299056 61 0.0004796730 27.9915095786 62 0.0004743656 27.9919839442 63 0.0004625790 27.9924465232 64 0.0004582674 27.9929047906 65 0.0004360991 27.9933408897 66 0.0003595275 27.9937004172 67 0.0003559629 27.9940563802 68 0.0003144066 27.9943707867 69 0.0003091564 27.9946799431 70 0.0003086697 27.9949886128 71 0.0003030672 27.9952916800 72 0.0002956470 27.9955873270 73 0.0002760834 27.9958634104 74 0.0002510917 27.9961145021 75 0.0002458464 27.9963603485 76 0.0002330422 27.9965933906 77 0.0002056802 27.9967990708 78 0.0001901702 27.9969892410 79 0.0001625732 27.9971518142 80 0.0001543679 27.9973061821 81 0.0001539063 27.9974600884 82 0.0001478923 27.9976079807 83 0.0001388951 27.9977468758 84 0.0001373429 27.9978842187 85 0.0001328704 27.9980170891 86 0.0001315453 27.9981486344 87 0.0001291805 27.9982778149 88 0.0001097084 27.9983875233 89 0.0001061765 27.9984936998 90 0.0001054790 27.9985991789 91 0.0001019147 27.9987010936 92 0.0000814174 27.9987825110 93 0.0000769252 27.9988594362 94 0.0000747426 27.9989341788 95 0.0000699717 27.9990041505 96 0.0000650576 27.9990692081 97 0.0000636174 27.9991328255 98 0.0000601184 27.9991929439 99 0.0000569010 27.9992498449 100 0.0000469082 27.9992967530 101 0.0000466334 27.9993433865 102 0.0000457545 27.9993891410 103 0.0000439172 27.9994330583 104 0.0000428909 27.9994759492 105 0.0000397074 27.9995156566 106 0.0000387635 27.9995544201 107 0.0000379944 27.9995924145 108 0.0000374945 27.9996299090 109 0.0000373104 27.9996672195 110 0.0000343759 27.9997015953 111 0.0000311457 27.9997327410 112 0.0000309923 27.9997637333 113 0.0000293992 27.9997931325 114 0.0000243848 27.9998175173 115 0.0000243205 27.9998418378 116 0.0000232356 27.9998650734 117 0.0000230269 27.9998881003 118 0.0000226206 27.9999107209 119 0.0000188267 27.9999295476 120 0.0000131471 27.9999426947 121 0.0000123954 27.9999550901 122 0.0000101650 27.9999652550 123 0.0000073405 27.9999725955 124 0.0000068628 27.9999794583 125 0.0000056789 27.9999851372 126 0.0000053217 27.9999904588 127 0.0000050521 27.9999955109 128 0.0000044891 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 4.184906 GB ] [ VIRT MEM : 9.261234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 228.362749 s ] [ CPU TIME: 6079.252729 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 4.184906 GB ] [ VIRT MEM : 9.261234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 228.363610 s ] [ CPU TIME: 6079.313480 s ] <<<<< .. * Saved determinants 1 Wall time: 0:03:54