Date: 07/11/2020 13:26:02 =============== 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 : pyrimidine Task server running : tcp://172.28.1.22:41379 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.009007 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.045218 s ] [ CPU TIME: 0.019895 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.047041 s ] [ CPU TIME: 0.020590 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.065470 s ] [ CPU TIME: 0.021710 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.066085 s ] [ CPU TIME: 0.022151 s ] <<<<< .. * mo_num 104 Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.011047 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.164816 s ] [ CPU TIME: 1.756907 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011047 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.179587 s ] [ CPU TIME: 2.659113 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 1174889 * Number of unique alpha determinants 1181779 Read psi_coef 10485760 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.212795 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.442949 s ] [ CPU TIME: 3493.651650 s ] <<<<< .. * Number of active MOs 98 * Number of core MOs 6 * Number of inactive MOs 0 Core MOs: 1 2 3 4 5 6 Active MOs: 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 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 .. >>>>> [ RES MEM : 2.212795 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.444485 s ] [ CPU TIME: 3493.762307 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 2.0000000000 12.0000000000 7 1.9890849724 13.9890849724 8 1.9872698333 15.9763548058 9 1.9862982379 17.9626530437 10 1.9823064251 19.9449594688 11 1.9821869858 21.9271464547 12 1.9810914260 23.9082378806 13 1.9788494096 25.8870872902 14 1.9773763835 27.8644636737 15 1.9772287506 29.8416924243 16 1.9750106371 31.8167030614 17 1.9736287290 33.7903317903 18 1.9731734186 35.7635052090 19 1.9703133610 37.7338185700 20 1.9445902125 39.6784087825 21 1.9400426601 41.6184514426 22 0.0540233983 41.6724748409 23 0.0431999566 41.7156747974 24 0.0213013421 41.7369761396 25 0.0181798419 41.7551559815 26 0.0164594640 41.7716154455 27 0.0154386706 41.7870541161 28 0.0144681206 41.8015222367 29 0.0132783611 41.8148005978 30 0.0120090394 41.8268096371 31 0.0109469706 41.8377566078 32 0.0102995522 41.8480561600 33 0.0102300764 41.8582862364 34 0.0093446852 41.8676309216 35 0.0074607336 41.8750916552 36 0.0067720241 41.8818636793 37 0.0060953017 41.8879589810 38 0.0059671133 41.8939260943 39 0.0051006372 41.8990267315 40 0.0049865295 41.9040132610 41 0.0049574767 41.9089707377 42 0.0045308792 41.9135016169 43 0.0044578186 41.9179594355 44 0.0044474766 41.9224069121 45 0.0043036221 41.9267105342 46 0.0042708046 41.9309813388 47 0.0041791956 41.9351605344 48 0.0040439128 41.9392044472 49 0.0040289066 41.9432333538 50 0.0036419637 41.9468753175 51 0.0034992081 41.9503745255 52 0.0032470552 41.9536215807 53 0.0031007781 41.9567223588 54 0.0028513453 41.9595737041 55 0.0022309630 41.9618046671 56 0.0022236613 41.9640283283 57 0.0020689812 41.9660973095 58 0.0019973743 41.9680946838 59 0.0019673175 41.9700620013 60 0.0019040645 41.9719660658 61 0.0018227607 41.9737888265 62 0.0017390994 41.9755279259 63 0.0015366755 41.9770646015 64 0.0015041317 41.9785687331 65 0.0013787044 41.9799474375 66 0.0012211759 41.9811686134 67 0.0011697232 41.9823383366 68 0.0011272887 41.9834656254 69 0.0010723318 41.9845379572 70 0.0010205675 41.9855585247 71 0.0009250482 41.9864835729 72 0.0008439201 41.9873274929 73 0.0008377472 41.9881652401 74 0.0008090192 41.9889742593 75 0.0008067436 41.9897810029 76 0.0008059513 41.9905869541 77 0.0007304038 41.9913173580 78 0.0007089418 41.9920262998 79 0.0006945653 41.9927208651 80 0.0006012403 41.9933221054 81 0.0006005267 41.9939226321 82 0.0005108808 41.9944335129 83 0.0004937784 41.9949272913 84 0.0004745181 41.9954018094 85 0.0004708481 41.9958726575 86 0.0004268796 41.9962995371 87 0.0004094812 41.9967090183 88 0.0003855000 41.9970945183 89 0.0003397356 41.9974342539 90 0.0003363689 41.9977706228 91 0.0002947377 41.9980653605 92 0.0002869732 41.9983523337 93 0.0002477664 41.9986001002 94 0.0002203064 41.9988204066 95 0.0001734924 41.9989938990 96 0.0001498712 41.9991437702 97 0.0001407251 41.9992844953 98 0.0001348828 41.9994193781 99 0.0001144349 41.9995338129 100 0.0001083926 41.9996422055 101 0.0001077553 41.9997499609 102 0.0000946896 41.9998446505 103 0.0000929118 41.9999375623 104 0.0000624377 42.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.216404 GB ] [ VIRT MEM : 7.232849 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.472434 s ] [ CPU TIME: 3495.740842 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.216404 GB ] [ VIRT MEM : 7.232849 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.473514 s ] [ CPU TIME: 3495.817390 s ] <<<<< .. * Saved determinants 1 Wall time: 0:02:24