Date: 29/10/2020 03:20:28 =============== 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 : imidazole Task server running : tcp://172.28.0.238:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.027578 s ] [ CPU TIME: 0.021544 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.029817 s ] [ CPU TIME: 0.022395 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.044630 s ] [ CPU TIME: 0.023441 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.045266 s ] [ CPU TIME: 0.023881 s ] <<<<< .. * mo_num 90 Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.011032 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.101769 s ] [ CPU TIME: 1.359214 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011032 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.119288 s ] [ CPU TIME: 2.424758 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 950253 * Number of unique alpha determinants 968758 Read psi_coef 10485760 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.212677 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.547786 s ] [ CPU TIME: 3695.789602 s ] <<<<< .. * Number of active MOs 85 * 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 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 .. >>>>> [ RES MEM : 2.212845 GB ] [ VIRT MEM : 7.142673 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.551779 s ] [ CPU TIME: 3696.074213 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 1.9885799357 11.9885799357 7 1.9860205969 13.9746005326 8 1.9843574478 15.9589579804 9 1.9798705610 17.9388285414 10 1.9795557503 19.9183842917 11 1.9791071183 21.8974914100 12 1.9749448933 23.8724363034 13 1.9741694381 25.8466057414 14 1.9736442220 27.8202499634 15 1.9718914667 29.7921414301 16 1.9711316607 31.7632730907 17 1.9553359976 33.7186090883 18 1.9401612494 35.6587703377 19 0.0508353951 35.7096057328 20 0.0400727162 35.7496784490 21 0.0194433540 35.7691218030 22 0.0172578591 35.7863796621 23 0.0158980485 35.8022777106 24 0.0156305442 35.8179082548 25 0.0133319551 35.8312402099 26 0.0127684787 35.8440086886 27 0.0118427946 35.8558514831 28 0.0108024742 35.8666539573 29 0.0097314824 35.8763854397 30 0.0074810417 35.8838664814 31 0.0072307737 35.8910972551 32 0.0066575415 35.8977547966 33 0.0056958311 35.9034506277 34 0.0056267786 35.9090774063 35 0.0055975350 35.9146749413 36 0.0054559949 35.9201309362 37 0.0051706825 35.9253016186 38 0.0051168771 35.9304184958 39 0.0050441615 35.9354626573 40 0.0048518708 35.9403145281 41 0.0044467106 35.9447612387 42 0.0043895478 35.9491507865 43 0.0040704060 35.9532211925 44 0.0032325404 35.9564537329 45 0.0031425373 35.9595962701 46 0.0029175943 35.9625138644 47 0.0026641351 35.9651779995 48 0.0024173276 35.9675953271 49 0.0022885091 35.9698838361 50 0.0022184877 35.9721023239 51 0.0021060300 35.9742083539 52 0.0020217646 35.9762301185 53 0.0017622695 35.9779923881 54 0.0016013678 35.9795937559 55 0.0015478211 35.9811415770 56 0.0012477552 35.9823893322 57 0.0011294411 35.9835187733 58 0.0011081297 35.9846269030 59 0.0010417993 35.9856687023 60 0.0010232923 35.9866919946 61 0.0009952824 35.9876872770 62 0.0009570383 35.9886443153 63 0.0009405703 35.9895848856 64 0.0009341338 35.9905190194 65 0.0008551737 35.9913741931 66 0.0007492813 35.9921234744 67 0.0007365546 35.9928600290 68 0.0007266091 35.9935866381 69 0.0006349265 35.9942215646 70 0.0005869170 35.9948084816 71 0.0005204093 35.9953288909 72 0.0004878908 35.9958167817 73 0.0004790242 35.9962958059 74 0.0004345460 35.9967303519 75 0.0003987616 35.9971291134 76 0.0003675210 35.9974966344 77 0.0003245943 35.9978212288 78 0.0003087542 35.9981299830 79 0.0002648503 35.9983948333 80 0.0002616593 35.9986564925 81 0.0002262765 35.9988827690 82 0.0001824563 35.9990652253 83 0.0001782590 35.9992434843 84 0.0001494122 35.9993928964 85 0.0001304700 35.9995233664 86 0.0001210330 35.9996443994 87 0.0001129960 35.9997573954 88 0.0000926426 35.9998500380 89 0.0000844096 35.9999344475 90 0.0000655525 36.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.215916 GB ] [ VIRT MEM : 7.224915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.581871 s ] [ CPU TIME: 3698.204640 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.215916 GB ] [ VIRT MEM : 7.224915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.582872 s ] [ CPU TIME: 3698.275495 s ] <<<<< .. * Saved determinants 1 Wall time: 0:02:25