Date: 08/11/2020 09:18:22 =============== 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 : pyridine Task server running : tcp://172.28.1.106:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.031131 s ] [ CPU TIME: 0.020392 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.032804 s ] [ CPU TIME: 0.020932 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.042955 s ] [ CPU TIME: 0.021783 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.043584 s ] [ CPU TIME: 0.022212 s ] <<<<< .. * mo_num 109 Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.011028 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.193286 s ] [ CPU TIME: 7.750926 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011028 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.214405 s ] [ CPU TIME: 9.205536 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 1148801 * Number of unique alpha determinants 1199136 Read psi_coef 10485760 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.220573 GB ] [ VIRT MEM : 7.189819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.740402 s ] [ CPU TIME: 3466.013477 s ] <<<<< .. * Number of active MOs 103 * 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 99 100 101 102 103 104 105 106 107 108 109 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 .. >>>>> [ RES MEM : 2.220821 GB ] [ VIRT MEM : 7.189819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.742085 s ] [ CPU TIME: 3466.134518 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 1.9886932681 13.9886932681 8 1.9865970204 15.9752902885 9 1.9857981226 17.9610884111 10 1.9820891142 19.9431775254 11 1.9819034854 21.9250810108 12 1.9805160624 23.9055970732 13 1.9789719133 25.8845689865 14 1.9772316920 27.8618006785 15 1.9770589663 29.8388596448 16 1.9749406079 31.8138002527 17 1.9738303755 33.7876306282 18 1.9732687889 35.7608994172 19 1.9703539808 37.7312533980 20 1.9431318488 39.6743852468 21 1.9377579522 41.6121431989 22 0.0555776344 41.6677208333 23 0.0441250941 41.7118459274 24 0.0198906363 41.7317365637 25 0.0168067621 41.7485433257 26 0.0160212546 41.7645645804 27 0.0142571920 41.7788217724 28 0.0141700306 41.7929918030 29 0.0129336317 41.8059254347 30 0.0123759416 41.8183013763 31 0.0107643940 41.8290657704 32 0.0104303597 41.8394961301 33 0.0101626979 41.8496588280 34 0.0100622904 41.8597211183 35 0.0088742770 41.8685953954 36 0.0070987006 41.8756940960 37 0.0064131539 41.8821072499 38 0.0063325727 41.8884398226 39 0.0052292683 41.8936690909 40 0.0051762747 41.8988453656 41 0.0050706450 41.9039160107 42 0.0049646662 41.9088806769 43 0.0047673284 41.9136480053 44 0.0045612739 41.9182092792 45 0.0045356568 41.9227449361 46 0.0044666467 41.9272115828 47 0.0044478819 41.9316594647 48 0.0041007246 41.9357601893 49 0.0037202220 41.9394804113 50 0.0037005850 41.9431809963 51 0.0034458822 41.9466268784 52 0.0032108638 41.9498377423 53 0.0031704170 41.9530081592 54 0.0027616441 41.9557698033 55 0.0024639463 41.9582337496 56 0.0024189844 41.9606527340 57 0.0021331807 41.9627859147 58 0.0021016248 41.9648875395 59 0.0020874566 41.9669749961 60 0.0020073375 41.9689823336 61 0.0019536971 41.9709360307 62 0.0018302747 41.9727663054 63 0.0016287611 41.9743950666 64 0.0015498234 41.9759448900 65 0.0014312726 41.9773761625 66 0.0012539145 41.9786300770 67 0.0012503020 41.9798803790 68 0.0012073728 41.9810877518 69 0.0011240206 41.9822117723 70 0.0010396421 41.9832514144 71 0.0010224981 41.9842739125 72 0.0009920823 41.9852659948 73 0.0009037088 41.9861697036 74 0.0008799148 41.9870496184 75 0.0008222494 41.9878718678 76 0.0008075281 41.9886793959 77 0.0007683358 41.9894477317 78 0.0007131168 41.9901608484 79 0.0006974720 41.9908583204 80 0.0006841278 41.9915424483 81 0.0006258114 41.9921682596 82 0.0005844949 41.9927527545 83 0.0005790270 41.9933317815 84 0.0005256374 41.9938574189 85 0.0004997455 41.9943571644 86 0.0004935186 41.9948506831 87 0.0004331508 41.9952838339 88 0.0004102320 41.9956940659 89 0.0004079810 41.9961020470 90 0.0004003687 41.9965024157 91 0.0003932076 41.9968956233 92 0.0003373083 41.9972329315 93 0.0003193542 41.9975522857 94 0.0003008719 41.9978531576 95 0.0002816449 41.9981348025 96 0.0002489761 41.9983837786 97 0.0002173121 41.9986010907 98 0.0002072008 41.9988082915 99 0.0001602845 41.9989685761 100 0.0001421619 41.9991107380 101 0.0001250366 41.9992357746 102 0.0001245411 41.9993603157 103 0.0001209028 41.9994812185 104 0.0001100323 41.9995912508 105 0.0001014843 41.9996927351 106 0.0000925504 41.9997852855 107 0.0000899994 41.9998752849 108 0.0000689420 41.9999442269 109 0.0000557731 42.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.226627 GB ] [ VIRT MEM : 7.280018 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.777698 s ] [ CPU TIME: 3468.655957 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.226627 GB ] [ VIRT MEM : 7.280018 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.778830 s ] [ CPU TIME: 3468.736379 s ] <<<<< .. * Saved determinants 1 Wall time: 0:02:20