Date: 12/05/2021 09:53:42 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : tetrazine Task server running : tcp://10.131.5.77:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.012650 GB ] [ VIRT MEM : 0.157326 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002736 s ] [ CPU TIME: 0.030896 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.012856 GB ] [ VIRT MEM : 0.157326 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.004120 s ] [ CPU TIME: 0.031151 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012856 GB ] [ VIRT MEM : 0.157326 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.006384 s ] [ CPU TIME: 0.031623 s ] <<<<< .. * mo_num 94 Read mo_coef .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016594 GB ] [ VIRT MEM : 8.608364 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.059580 s ] [ CPU TIME: 0.769396 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016594 GB ] [ VIRT MEM : 8.608364 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.062118 s ] [ CPU TIME: 1.093480 s ] <<<<< .. Read mo_occ * mo_label Canonical * Number of determinants 10485760 * N_int 2 * Dimension of the psi arrays 10485760 Read psi_det * Number of unique beta determinants 629220 * Number of unique alpha determinants 629015 Read psi_coef 10485760 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.233860 GB ] [ VIRT MEM : 11.186092 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.164835 s ] [ CPU TIME: 1558.821154 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 2.233963 GB ] [ VIRT MEM : 11.186092 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.318984 s ] [ CPU TIME: 1578.405998 s ] <<<<< .. * Number of core MOs 6 * Number of inactive MOs 0 * Number of active MOs 88 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 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 * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ RES MEM : 2.233994 GB ] [ VIRT MEM : 11.186092 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.008002 s ] [ CPU TIME: 1594.669870 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 1.9890159287 13.9890159287 8 1.9872653982 15.9762813270 9 1.9855888417 17.9618701686 10 1.9807289751 19.9425991438 11 1.9803428217 21.9229419655 12 1.9798063852 23.9027483506 13 1.9756662872 25.8784146378 14 1.9737283060 27.8521429438 15 1.9717418745 29.8238848182 16 1.9683138758 31.7921986940 17 1.9666736333 33.7588723272 18 1.9634001713 35.7222724985 19 1.9532662351 37.6755387337 20 1.9122912109 39.5878299446 21 1.9081531301 41.4959830746 22 0.1029413976 41.5989244722 23 0.0675067748 41.6664312470 24 0.0398487637 41.7062800107 25 0.0257430644 41.7320230751 26 0.0238360221 41.7558590973 27 0.0213668265 41.7772259237 28 0.0185894129 41.7958153366 29 0.0180688541 41.8138841908 30 0.0141409038 41.8280250946 31 0.0129488391 41.8409739337 32 0.0109049805 41.8518789141 33 0.0083886198 41.8602675339 34 0.0083367090 41.8686042429 35 0.0073886096 41.8759928526 36 0.0066557167 41.8826485693 37 0.0062492044 41.8888977737 38 0.0061617235 41.8950594972 39 0.0055922624 41.9006517597 40 0.0052026773 41.9058544370 41 0.0046782226 41.9105326596 42 0.0046767010 41.9152093605 43 0.0044388628 41.9196482234 44 0.0044231824 41.9240714058 45 0.0041855088 41.9282569146 46 0.0041390663 41.9323959808 47 0.0040879312 41.9364839121 48 0.0039396631 41.9404235752 49 0.0039385533 41.9443621285 50 0.0039385100 41.9483006385 51 0.0038814992 41.9521821377 52 0.0035108319 41.9556929696 53 0.0030634250 41.9587563947 54 0.0029421949 41.9616985896 55 0.0024084817 41.9641070713 56 0.0022684926 41.9663755640 57 0.0020335470 41.9684091110 58 0.0020084982 41.9704176092 59 0.0019677065 41.9723853157 60 0.0018117348 41.9741970504 61 0.0017930328 41.9759900832 62 0.0017038056 41.9776938888 63 0.0016259274 41.9793198162 64 0.0014628738 41.9807826900 65 0.0013567757 41.9821394658 66 0.0012720365 41.9834115023 67 0.0012378289 41.9846493312 68 0.0011679467 41.9858172779 69 0.0010593884 41.9868766662 70 0.0010432992 41.9879199654 71 0.0010286017 41.9889485672 72 0.0009738584 41.9899224256 73 0.0008813268 41.9908037524 74 0.0008797961 41.9916835485 75 0.0008417065 41.9925252550 76 0.0008242414 41.9933494963 77 0.0007501642 41.9940996605 78 0.0006184319 41.9947180924 79 0.0006132233 41.9953313157 80 0.0005429967 41.9958743124 81 0.0004640387 41.9963383512 82 0.0004402713 41.9967786225 83 0.0004265516 41.9972051741 84 0.0003924394 41.9975976136 85 0.0003482267 41.9979458403 86 0.0003370572 41.9982828975 87 0.0002716067 41.9985545041 88 0.0002557801 41.9988102842 89 0.0002540003 41.9990642845 90 0.0002418942 41.9993061787 91 0.0002053293 41.9995115080 92 0.0002049926 41.9997165006 93 0.0001521306 41.9998686312 94 0.0001313688 42.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.236599 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.136324 s ] [ CPU TIME: 1599.395275 s ] <<<<< .. .. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. .. >>>>> [ RES MEM : 2.236599 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.166629 s ] [ CPU TIME: 1603.249082 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 2.236599 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.167475 s ] [ CPU TIME: 1603.356905 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 2.236923 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.336903 s ] [ CPU TIME: 1624.875663 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 2.236923 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.337585 s ] [ CPU TIME: 1624.963693 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 2.236923 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.338219 s ] [ CPU TIME: 1625.043797 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 2.236984 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.433901 s ] [ CPU TIME: 1637.147734 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 2.236988 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.582833 s ] [ CPU TIME: 1656.037940 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 2.237003 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.708912 s ] [ CPU TIME: 1671.999720 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 2.237206 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.845901 s ] [ CPU TIME: 1689.386212 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 2.237206 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.886331 s ] [ CPU TIME: 1694.522267 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 2.237247 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.051951 s ] [ CPU TIME: 1704.928766 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 2.237255 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.175804 s ] [ CPU TIME: 1720.657455 s ] <<<<< .. .. >>>>> [ RES MEM : 2.237259 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.294026 s ] [ CPU TIME: 1735.675859 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 1.260543 C 6.000000 0.000000 0.000000 -1.260543 N 7.000000 0.000000 1.194211 0.661330 N 7.000000 0.000000 -1.194211 0.661330 N 7.000000 0.000000 1.194211 -0.661330 N 7.000000 0.000000 -1.194211 -0.661330 H 1.000000 0.000000 0.000000 2.338174 H 1.000000 0.000000 0.000000 -2.338174 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0776 Angstrom .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.238094 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.448733 s ] [ CPU TIME: 1755.329922 s ] <<<<< .. * Saved determinants 1 Wall time: 0:01:01