Date: 11/02/2021 21:53:28 =============== 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 : CBD_D4h Task server running : tcp://172.28.0.80:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.047744 s ] [ CPU TIME: 0.030292 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056603 s ] [ CPU TIME: 0.030898 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.071637 s ] [ CPU TIME: 0.031909 s ] <<<<< .. * mo_num 80 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.094608 s ] [ CPU TIME: 0.033131 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.143888 s ] [ CPU TIME: 1.995406 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.162603 s ] [ CPU TIME: 3.151413 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 18937452 * Dimension of the psi arrays 18937452 * N_int 2 Read psi_det * Number of unique beta determinants 1343715 * Number of unique alpha determinants 1343715 Read psi_coef 18937452 3 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 5.407104 GB ] [ VIRT MEM : 10.394119 GB ] <<<<< .. .. >>>>> [ WALL TIME: 297.048415 s ] [ CPU TIME: 6394.917756 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 : 5.407131 GB ] [ VIRT MEM : 10.394119 GB ] <<<<< .. .. >>>>> [ WALL TIME: 297.057757 s ] [ CPU TIME: 6395.580345 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 1.9849421023 9.9849421023 6 1.9804316522 11.9653737545 7 1.9803879335 13.9457616880 8 1.9773618308 15.9231235188 9 1.9755899329 17.8987134517 10 1.9668312625 19.8655447142 11 1.9667327752 21.8322774894 12 1.9622024801 23.7944799695 13 1.9244485170 25.7189284865 14 0.9936201786 26.7125486651 15 0.9911208120 27.7036694771 16 0.0575680927 27.7612375698 17 0.0218668137 27.7831043835 18 0.0218628844 27.8049672679 19 0.0202281117 27.8251953796 20 0.0178924894 27.8430878690 21 0.0153996406 27.8584875095 22 0.0136604487 27.8721479583 23 0.0136488181 27.8857967764 24 0.0099819345 27.8957787109 25 0.0086613652 27.9044400761 26 0.0073608063 27.9118008823 27 0.0072705932 27.9190714756 28 0.0070391549 27.9261106305 29 0.0063988119 27.9325094424 30 0.0056364405 27.9381458829 31 0.0051657569 27.9433116398 32 0.0051404286 27.9484520684 33 0.0049891190 27.9534411875 34 0.0042090400 27.9576502275 35 0.0033840426 27.9610342701 36 0.0033783088 27.9644125789 37 0.0024929738 27.9669055527 38 0.0024508648 27.9693564175 39 0.0024479403 27.9718043578 40 0.0023116670 27.9741160248 41 0.0023096514 27.9764256762 42 0.0023091564 27.9787348326 43 0.0017065175 27.9804413501 44 0.0016589316 27.9821002817 45 0.0013875698 27.9834878515 46 0.0013561709 27.9848440224 47 0.0012333541 27.9860773766 48 0.0011900897 27.9872674663 49 0.0011818264 27.9884492927 50 0.0010583684 27.9895076611 51 0.0010143098 27.9905219709 52 0.0009431411 27.9914651119 53 0.0009404019 27.9924055139 54 0.0009361115 27.9933416253 55 0.0007373265 27.9940789518 56 0.0007021225 27.9947810743 57 0.0005295431 27.9953106174 58 0.0004709240 27.9957815414 59 0.0004045869 27.9961861284 60 0.0004008796 27.9965870080 61 0.0003925555 27.9969795635 62 0.0003663290 27.9973458925 63 0.0003097191 27.9976556116 64 0.0003086626 27.9979642742 65 0.0002890304 27.9982533046 66 0.0002796725 27.9985329771 67 0.0002668055 27.9987997826 68 0.0002037385 27.9990035211 69 0.0001412720 27.9991447931 70 0.0001381147 27.9992829078 71 0.0001344340 27.9994173418 72 0.0001152186 27.9995325604 73 0.0001074900 27.9996400504 74 0.0000765989 27.9997166493 75 0.0000758229 27.9997924722 76 0.0000748643 27.9998673366 77 0.0000453146 27.9999126512 78 0.0000438828 27.9999565340 79 0.0000269835 27.9999835175 80 0.0000164825 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 5.409599 GB ] [ VIRT MEM : 10.480247 GB ] <<<<< .. .. >>>>> [ WALL TIME: 297.078388 s ] [ CPU TIME: 6397.038280 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 5.409599 GB ] [ VIRT MEM : 10.480247 GB ] <<<<< .. .. >>>>> [ WALL TIME: 297.080859 s ] [ CPU TIME: 6397.213365 s ] <<<<< .. * Saved determinants 1 Wall time: 0:05:03