Date: 01/03/2021 20:38:24 =============== 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_D2h_CASPT2 Task server running : tcp://172.28.1.37:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.024924 s ] [ CPU TIME: 0.030855 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.031971 s ] [ CPU TIME: 0.031321 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.054685 s ] [ CPU TIME: 0.032131 s ] <<<<< .. * mo_num 128 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.061421 s ] [ CPU TIME: 0.033151 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.104716 s ] [ CPU TIME: 1.642696 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.128291 s ] [ CPU TIME: 3.031444 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 11108553 * Dimension of the psi arrays 11108553 * N_int 2 Read psi_det * Number of unique beta determinants 1148249 * Number of unique alpha determinants 1148249 Read psi_coef 11108553 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.360844 GB ] [ VIRT MEM : 7.343323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.098465 s ] [ CPU TIME: 3336.456576 s ] <<<<< .. * Number of active MOs 124 * 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 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 .. >>>>> [ RES MEM : 2.360924 GB ] [ VIRT MEM : 7.343323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.118495 s ] [ CPU TIME: 3337.875972 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 1.9846041280 9.9846041280 6 1.9807808682 11.9653849962 7 1.9781232663 13.9435082625 8 1.9756686789 15.9191769413 9 1.9746401557 17.8938170970 10 1.9706271207 19.8644442176 11 1.9644107147 21.8288549323 12 1.9633736628 23.7922285951 13 1.9340641204 25.7262927155 14 1.8760342359 27.6023269514 15 0.1062389096 27.7085658609 16 0.0530895500 27.7616554109 17 0.0244960566 27.7861514675 18 0.0192806661 27.8054321336 19 0.0171294070 27.8225615406 20 0.0154982786 27.8380598192 21 0.0151602777 27.8532200970 22 0.0129468125 27.8661669095 23 0.0123080886 27.8784749981 24 0.0092581935 27.8877331916 25 0.0074580553 27.8951912469 26 0.0073366296 27.9025278764 27 0.0070139858 27.9095418623 28 0.0069321468 27.9164740090 29 0.0065933764 27.9230673855 30 0.0064514279 27.9295188134 31 0.0057195301 27.9352383434 32 0.0043837213 27.9396220647 33 0.0042318560 27.9438539207 34 0.0039941054 27.9478480261 35 0.0034700298 27.9513180560 36 0.0032698310 27.9545878870 37 0.0031462001 27.9577340871 38 0.0030291474 27.9607632345 39 0.0027694665 27.9635327010 40 0.0027270156 27.9662597165 41 0.0025111479 27.9687708644 42 0.0021994626 27.9709703270 43 0.0019626265 27.9729329535 44 0.0018512368 27.9747841903 45 0.0017658354 27.9765500257 46 0.0016248723 27.9781748980 47 0.0014601864 27.9796350844 48 0.0012857610 27.9809208454 49 0.0012839414 27.9822047868 50 0.0011002026 27.9833049894 51 0.0010719594 27.9843769487 52 0.0010173263 27.9853942750 53 0.0008466389 27.9862409139 54 0.0008330252 27.9870739391 55 0.0008203902 27.9878943293 56 0.0007826382 27.9886769675 57 0.0007080557 27.9893850232 58 0.0006271048 27.9900121279 59 0.0005308477 27.9905429756 60 0.0004935703 27.9910365459 61 0.0004797182 27.9915162641 62 0.0004718375 27.9919881016 63 0.0004663779 27.9924544795 64 0.0004512241 27.9929057035 65 0.0004190534 27.9933247569 66 0.0003606058 27.9936853627 67 0.0003197862 27.9940051489 68 0.0003197188 27.9943248677 69 0.0003145169 27.9946393846 70 0.0003098782 27.9949492629 71 0.0002967001 27.9952459630 72 0.0002880564 27.9955340194 73 0.0002821042 27.9958161236 74 0.0002751050 27.9960912285 75 0.0002575103 27.9963487388 76 0.0002509851 27.9965997239 77 0.0001895181 27.9967892420 78 0.0001651932 27.9969544352 79 0.0001628133 27.9971172485 80 0.0001555243 27.9972727728 81 0.0001529074 27.9974256801 82 0.0001444114 27.9975700915 83 0.0001326633 27.9977027548 84 0.0001299096 27.9978326644 85 0.0001283326 27.9979609970 86 0.0001267642 27.9980877612 87 0.0001147407 27.9982025020 88 0.0001145641 27.9983170661 89 0.0001114092 27.9984284752 90 0.0001067934 27.9985352686 91 0.0000983513 27.9986336199 92 0.0000841418 27.9987177618 93 0.0000803854 27.9987981472 94 0.0000783345 27.9988764816 95 0.0000755272 27.9989520088 96 0.0000680419 27.9990200507 97 0.0000669974 27.9990870480 98 0.0000666784 27.9991537265 99 0.0000624857 27.9992162122 100 0.0000516251 27.9992678373 101 0.0000515996 27.9993194370 102 0.0000509777 27.9993704147 103 0.0000452501 27.9994156648 104 0.0000438444 27.9994595092 105 0.0000407238 27.9995002329 106 0.0000407186 27.9995409515 107 0.0000403267 27.9995812783 108 0.0000402318 27.9996215101 109 0.0000362375 27.9996577476 110 0.0000330633 27.9996908109 111 0.0000329632 27.9997237741 112 0.0000321606 27.9997559347 113 0.0000296080 27.9997855426 114 0.0000273300 27.9998128726 115 0.0000265741 27.9998394467 116 0.0000244776 27.9998639244 117 0.0000242309 27.9998881553 118 0.0000232771 27.9999114324 119 0.0000199251 27.9999313575 120 0.0000142863 27.9999456438 121 0.0000132595 27.9999589033 122 0.0000088911 27.9999677944 123 0.0000070073 27.9999748017 124 0.0000065024 27.9999813042 125 0.0000057183 27.9999870225 126 0.0000046658 27.9999916882 127 0.0000042130 27.9999959013 128 0.0000040987 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.365978 GB ] [ VIRT MEM : 7.433437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.147602 s ] [ CPU TIME: 3339.934111 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.365978 GB ] [ VIRT MEM : 7.433437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.148532 s ] [ CPU TIME: 3340.000599 s ] <<<<< .. * Saved determinants 1 Wall time: 0:02:22