From 31d2640f60b46f6ed385c28bc84d8326d93520eb Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 4 Dec 2020 11:50:04 +0100 Subject: [PATCH] Update outputs --- imidazole/cc-pvdz/slurm-500149.out | 531 + pyrazine/cc-pvdz/pyrazine.localized.nofci.out | 4583 ++++ pyrazine/cc-pvdz/slurm-504433.out | 20675 +++++++++++++++- 3 files changed, 25788 insertions(+), 1 deletion(-) create mode 100644 pyrazine/cc-pvdz/pyrazine.localized.nofci.out diff --git a/imidazole/cc-pvdz/slurm-500149.out b/imidazole/cc-pvdz/slurm-500149.out index 504124a..be12cc8 100644 --- a/imidazole/cc-pvdz/slurm-500149.out +++ b/imidazole/cc-pvdz/slurm-500149.out @@ -34690,3 +34690,534 @@ Virtual orbitals after localization : Average : 3.66094213049; Median : 2.92387 7.94 % in 11711 seconds 7.99 % in 12082 seconds 8.03 % in 12456 seconds + 8.08 % in 12845 seconds + 8.13 % in 13219 seconds + 8.18 % in 13604 seconds + 8.23 % in 13980 seconds + 8.27 % in 14373 seconds + 8.32 % in 14763 seconds + 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47653 seconds +40.32 % in 47693 seconds +40.41 % in 47705 seconds +40.51 % in 47721 seconds +40.60 % in 47736 seconds +40.65 % in 47784 seconds +40.70 % in 47832 seconds +40.75 % in 47870 seconds +40.79 % in 47921 seconds +40.84 % in 47961 seconds +40.94 % in 47974 seconds +41.03 % in 47990 seconds +41.13 % in 48005 seconds +41.22 % in 48016 seconds +41.32 % in 48123 seconds +41.37 % in 48212 seconds +41.42 % in 48264 seconds +41.51 % in 48298 seconds +41.56 % in 48393 seconds +41.65 % in 48409 seconds +41.70 % in 48494 seconds +41.75 % in 48548 seconds +41.80 % in 48566 seconds +41.85 % in 48623 seconds +41.89 % in 48662 seconds +41.94 % in 48701 seconds +slurmstepd: error: *** JOB 500149 ON olympecomp248 CANCELLED AT 2020-11-30T19:57:42 DUE TO TIME LIMIT *** diff --git a/pyrazine/cc-pvdz/pyrazine.localized.nofci.out b/pyrazine/cc-pvdz/pyrazine.localized.nofci.out new file mode 100644 index 0000000..a28744a --- /dev/null +++ b/pyrazine/cc-pvdz/pyrazine.localized.nofci.out @@ -0,0 +1,4583 @@ +Date: 30/11/2020 11:17:29 +=============== +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 : pyrazine.localized + + +Task server running : tcp://172.28.0.242:41279 +* mo_num 104 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.183099 s ] [ CPU TIME: 11.999673 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.270077 s ] [ CPU TIME: 12.408216 s ] <<<<< .. + +* N_int 2 + MO map initialized: 14908530 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.291861 s ] [ CPU TIME: 13.874475 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.293843 s ] [ CPU TIME: 14.013575 s ] <<<<< .. + + AO map initialized : 18638565 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011414 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.300556 s ] [ CPU TIME: 14.467732 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011456 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.304127 s ] [ CPU TIME: 14.710012 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011486 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.308912 s ] [ CPU TIME: 14.999457 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011543 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.313041 s ] [ CPU TIME: 15.247012 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011711 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.338326 s ] [ CPU TIME: 17.007658 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011711 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.339964 s ] [ CPU TIME: 17.122211 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013187 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.656507 s ] [ CPU TIME: 34.849644 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013325 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.660286 s ] [ CPU TIME: 35.112768 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.013355 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.664153 s ] [ CPU TIME: 35.381784 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.013367 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.667211 s ] [ CPU TIME: 35.594389 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.128146 0.695926 +C 6.000000 0.000000 -1.128146 0.695926 +C 6.000000 0.000000 1.128146 -0.695926 +C 6.000000 0.000000 -1.128146 -0.695926 +N 7.000000 0.000000 0.000000 1.410893 +N 7.000000 0.000000 0.000000 -1.410893 +H 1.000000 0.000000 2.057184 1.244806 +H 1.000000 0.000000 -2.057184 1.244806 +H 1.000000 0.000000 2.057184 -1.244806 +H 1.000000 0.000000 -2.057184 -1.244806 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 112.418842315674 MB + Number of AO integrals : 9711827 + cpu time : 381.297137000000 s + wall time : 6.19174814224243 s ( x 61.5814998027209 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.129333 GB ] [ VIRT MEM : 5.190498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.576685 s ] [ CPU TIME: 398.895823 s ] <<<<< .. + + Buffers : 39.22267 MB / core + 12.72727 % in 5.78917717933655 s 243.105922698975 MB + 95.45454 % in 7.56442308425903 s 243.111721038818 MB + Molecular integrals provided: + Size of MO map 243.111721038818 MB + Number of MO integrals: 14908530 + cpu time : 509.801645000000 s + wall time : 8.64381790161133 s ( x 58.9787580907929 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.656204 GB ] [ VIRT MEM : 5.761921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.178280 s ] [ CPU TIME: 908.394061 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.656204 GB ] [ VIRT MEM : 5.761921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.470909 s ] [ CPU TIME: 921.269496 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 83885877 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.281055 GB ] [ VIRT MEM : 6.386925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.211965 s ] [ CPU TIME: 921.717638 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.281055 GB ] [ VIRT MEM : 6.386925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.212664 s ] [ CPU TIME: 921.718141 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.781132 GB ] [ VIRT MEM : 8.886929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.639437 s ] [ CPU TIME: 925.122114 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.781357 GB ] [ VIRT MEM : 8.886929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.966234 s ] [ CPU TIME: 940.676835 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 3.781357 GB ] [ VIRT MEM : 8.886929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.967079 s ] [ CPU TIME: 940.735928 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.781586 GB ] [ VIRT MEM : 11.386932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.968505 s ] [ CPU TIME: 940.831357 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 3.808533 GB ] [ VIRT MEM : 11.433823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.972994 s ] [ CPU TIME: 941.142608 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.808533 GB ] [ VIRT MEM : 11.433823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.973793 s ] [ CPU TIME: 941.198578 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.808533 GB ] [ VIRT MEM : 11.433823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.156510 s ] [ CPU TIME: 953.958149 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.808533 GB ] [ VIRT MEM : 11.433823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.157281 s ] [ CPU TIME: 954.012522 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 4.812737 GB ] [ VIRT MEM : 13.326408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.752577 s ] [ CPU TIME: 999.056321 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 4.812737 GB ] [ VIRT MEM : 13.326408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.111382 s ] [ CPU TIME: 999.057890 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.816254 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.196840 s ] [ CPU TIME: 1001.625259 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.816254 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.198137 s ] [ CPU TIME: 1001.717032 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 4.817902 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.231035 s ] [ CPU TIME: 1003.169923 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 4.817902 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.256638 s ] [ CPU TIME: 1004.983960 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 4.817902 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.445251 s ] [ CPU TIME: 1018.345466 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 4.817902 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.446100 s ] [ CPU TIME: 1018.405583 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.817902 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.580978 s ] [ CPU TIME: 1021.267244 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.817902 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.581731 s ] [ CPU TIME: 1021.267714 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.817902 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.581996 s ] [ CPU TIME: 1021.267918 s ] <<<<< .. + +* Nuclear repulsion energy 209.0820442689538 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.817902 GB ] [ VIRT MEM : 13.392628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.613103 s ] [ CPU TIME: 1021.268642 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.505482 GB ] [ VIRT MEM : 18.080147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.958453 s ] [ CPU TIME: 1038.761717 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 9.505482 GB ] [ VIRT MEM : 18.080147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.959080 s ] [ CPU TIME: 1038.762190 s ] <<<<< .. + +* Target maximum memory (GB) 2000 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 9.505482 GB ] [ VIRT MEM : 18.080147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.155819 s ] [ CPU TIME: 1038.763084 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.506298 GB ] [ VIRT MEM : 18.080147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.169988 s ] [ CPU TIME: 1038.806231 s ] <<<<< .. + +* Energy of state 1 -262.7012198089373 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 9.507526 GB ] [ VIRT MEM : 23.080414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.349320 s ] [ CPU TIME: 1057.921760 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 9.507526 GB ] [ VIRT MEM : 23.080414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.350215 s ] [ CPU TIME: 1057.985977 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 9.508408 GB ] [ VIRT MEM : 26.205421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.351429 s ] [ CPU TIME: 1058.065394 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.508408 GB ] [ VIRT MEM : 26.205421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.351850 s ] [ CPU TIME: 1058.095430 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 9.508408 GB ] [ VIRT MEM : 26.205421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.352229 s ] [ CPU TIME: 1058.123012 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7012198089373 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 98 + 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 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 9.509338 GB ] [ VIRT MEM : 33.080536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.253542 s ] [ CPU TIME: 1083.234985 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 9.508934 GB ] [ VIRT MEM : 33.080540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.057586 s ] [ CPU TIME: 1088.897564 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.508934 GB ] [ VIRT MEM : 33.080540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.031035 s ] [ CPU TIME: 1119.589823 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Saved determinants 5 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.508965 GB ] [ VIRT MEM : 33.080544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.263020 s ] [ CPU TIME: 1160.269508 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2931219956002473E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.70121981 +# PT2 -0.73737937 0.00000000 +# rPT2 -0.61284595 0.00000000 +# +# E+PT2 -263.43859918 0.00000000 +# E+rPT2 -263.31406576 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.701219808937 + Variance = 2.76635947472708 + PT norm = 0.450782758921955 + PT2 = -0.737379367834897 + rPT2 = -0.612845948246754 + E+PT2 = -263.438599176772 +/- 0.000000000000000E+000 + E+rPT2 = -263.314065757184 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 9.508965 GB ] [ VIRT MEM : 33.080544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.265490 s ] [ CPU TIME: 1160.444312 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1031.87424290559 + Vee = 297.502398331623 + Vecp = 0.000000000000000E+000 + T = 262.588580496079 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.512695 GB ] [ VIRT MEM : 33.080544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.928711 s ] [ CPU TIME: 1180.137181 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.512695 GB ] [ VIRT MEM : 33.080544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.932062 s ] [ CPU TIME: 1180.364810 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.512695 GB ] [ VIRT MEM : 33.080544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.935062 s ] [ CPU TIME: 1180.570319 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.513138 GB ] [ VIRT MEM : 33.080544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.302072 s ] [ CPU TIME: 1252.042022 s ] <<<<< .. + +* Energy of state 1 -262.7275572419405 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.513313 GB ] [ VIRT MEM : 33.080544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 110.586874 s ] [ CPU TIME: 1295.197756 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 9.513313 GB ] [ VIRT MEM : 33.080544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 110.587285 s ] [ CPU TIME: 1295.227644 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7275572419405 + +.. >>>>> [ RES MEM : 12.950726 GB ] [ VIRT MEM : 36.518055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.266369 s ] [ CPU TIME: 1326.548407 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 12.950726 GB ] [ VIRT MEM : 36.518055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.266653 s ] [ CPU TIME: 1326.548639 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5893142335116864E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -263.4359269108 0.00 2.6844589144 0.1936605071 0.5489 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.951019 GB ] [ VIRT MEM : 36.518055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.358171 s ] [ CPU TIME: 1374.249922 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 12.951019 GB ] [ VIRT MEM : 36.518055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.358458 s ] [ CPU TIME: 1374.250158 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3971960441043634E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.72755724 +# PT2 -0.70836967 0.00000000 +# rPT2 -0.59344316 0.00000000 +# +# E+PT2 -263.43592691 0.00000000 +# E+rPT2 -263.32100041 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.727557241940 + Variance = 2.68445891443761 + PT norm = 0.440068752730661 + PT2 = -0.708369668843617 + rPT2 = -0.593443164628817 + E+PT2 = -263.435926910784 +/- 0.000000000000000E+000 + E+rPT2 = -263.321000406569 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1031.91439660068 + Vee = 297.471510226869 + Vecp = 0.000000000000000E+000 + T = 262.633284862913 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6128 -263.53309988 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.951027 GB ] [ VIRT MEM : 36.518055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.756719 s ] [ CPU TIME: 1435.119826 s ] <<<<< .. + +* Energy of state 1 -262.7447497584749 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.951199 GB ] [ VIRT MEM : 36.518093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.347315 s ] [ CPU TIME: 1462.846155 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.951199 GB ] [ VIRT MEM : 36.518093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.347709 s ] [ CPU TIME: 1462.875008 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7447497584749 + +.. >>>>> [ RES MEM : 12.951199 GB ] [ VIRT MEM : 36.518093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.993970 s ] [ CPU TIME: 1492.308018 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.951199 GB ] [ VIRT MEM : 36.518093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.994264 s ] [ CPU TIME: 1492.308260 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5947294458746910E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -263.4274549139 0.00 2.6210683860 0.1843329376 0.5230 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.951477 GB ] [ VIRT MEM : 36.518093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.522956 s ] [ CPU TIME: 1543.890059 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.951477 GB ] [ VIRT MEM : 36.518093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.523244 s ] [ CPU TIME: 1543.890296 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6751823373278608E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.74474976 +# PT2 -0.68270516 0.00000000 +# rPT2 -0.57644699 0.00000000 +# +# E+PT2 -263.42745491 0.00000000 +# E+rPT2 -263.32119675 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.744749758475 + Variance = 2.62106838598050 + PT norm = 0.429340118791366 + PT2 = -0.682705155433179 + rPT2 = -0.576446988643641 + E+PT2 = -263.427454913908 +/- 0.000000000000000E+000 + E+rPT2 = -263.321196747119 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1031.92350304373 + Vee = 297.441557673550 + Vecp = 0.000000000000000E+000 + T = 262.655151342749 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5934 -263.32785589 + -0.6128 -263.43742563 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.951477 GB ] [ VIRT MEM : 36.518093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.504524 s ] [ CPU TIME: 1609.151111 s ] <<<<< .. + +* Energy of state 1 -262.7681053409462 +* S^2 of state 1 0.000000000000000 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 20 +* Number of unique alpha determinants 20 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.951588 GB ] [ VIRT MEM : 36.518135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166.435778 s ] [ CPU TIME: 1639.125129 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 12.951588 GB ] [ VIRT MEM : 36.518135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166.436165 s ] [ CPU TIME: 1639.153213 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7681053409462 + +.. >>>>> [ RES MEM : 12.951588 GB ] [ VIRT MEM : 36.518135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.074882 s ] [ CPU TIME: 1668.480327 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 12.951588 GB ] [ VIRT MEM : 36.518135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.075168 s ] [ CPU TIME: 1668.480559 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6055598706007003E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -263.4210167349 0.00 2.5444638952 0.1739212179 0.5735 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.951614 GB ] [ VIRT MEM : 36.518135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178.573065 s ] [ CPU TIME: 1721.853894 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 12.951614 GB ] [ VIRT MEM : 36.518135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178.573352 s ] [ CPU TIME: 1721.854130 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1047756130008852 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.76810534 +# PT2 -0.65291139 0.00000000 +# rPT2 -0.55617991 0.00000000 +# +# E+PT2 -263.42101673 0.00000000 +# E+rPT2 -263.32428525 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.768105340946 + Variance = 2.54446389520239 + PT norm = 0.417038628842723 + PT2 = -0.652911394002248 + rPT2 = -0.556179907152606 + E+PT2 = -263.421016734948 +/- 0.000000000000000E+000 + E+rPT2 = -263.324285248099 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1031.94240800506 + Vee = 297.403980702486 + Vecp = 0.000000000000000E+000 + T = 262.688277692674 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5764 -263.40904152 + -0.5934 -263.37405314 + -0.6128 -263.41715627 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.951614 GB ] [ VIRT MEM : 36.518135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.949159 s ] [ CPU TIME: 1835.079849 s ] <<<<< .. + +* Energy of state 1 -262.8035106000772 +* S^2 of state 1 0.3605604316627431E-03 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 37 +* Number of unique alpha determinants 37 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.951733 GB ] [ VIRT MEM : 36.518196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.969001 s ] [ CPU TIME: 1872.161725 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 12.951733 GB ] [ VIRT MEM : 36.518196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.969386 s ] [ CPU TIME: 1872.189528 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8035106000772 + +.. >>>>> [ RES MEM : 12.951733 GB ] [ VIRT MEM : 36.518196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.627030 s ] [ CPU TIME: 1908.507926 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 12.951733 GB ] [ VIRT MEM : 36.518196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.627316 s ] [ CPU TIME: 1908.508161 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6272207200527191E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -263.4215544959 0.00 2.4358041457 0.1632014155 0.7795 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.952618 GB ] [ VIRT MEM : 36.518196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217.419955 s ] [ CPU TIME: 1987.304645 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 12.952618 GB ] [ VIRT MEM : 36.518196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217.420242 s ] [ CPU TIME: 1987.304881 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1590612948837420 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.80351060 +# PT2 -0.61804390 0.00000000 +# rPT2 -0.53133008 0.00000000 +# +# E+PT2 -263.42155450 0.00000000 +# E+rPT2 -263.33484068 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 3.605604316627431E-004 + E = -262.803510600077 + Variance = 2.43580414574420 + PT norm = 0.403981949446351 + PT2 = -0.618043895820793 + rPT2 = -0.531330075425127 + E+PT2 = -263.421554495898 +/- 0.000000000000000E+000 + E+rPT2 = -263.334840675502 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1031.90703186169 + Vee = 297.316294680487 + Vecp = 0.000000000000000E+000 + T = 262.705182312171 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5562 -263.56053299 + -0.5764 -263.49703066 + -0.5934 -263.45172128 + -0.6128 -263.45387231 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.953331 GB ] [ VIRT MEM : 36.530079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.085693 s ] [ CPU TIME: 2068.586811 s ] <<<<< .. + +* Energy of state 1 -262.8429442963106 +* S^2 of state 1 0.3613870414430610E-26 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 48 +* Number of unique alpha determinants 48 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.953602 GB ] [ VIRT MEM : 36.530262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.859480 s ] [ CPU TIME: 2092.436388 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 12.953602 GB ] [ VIRT MEM : 36.530262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.859871 s ] [ CPU TIME: 2092.464741 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8429442963106 + +.. >>>>> [ RES MEM : 12.953602 GB ] [ VIRT MEM : 36.530262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 240.516354 s ] [ CPU TIME: 2128.815508 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 12.953602 GB ] [ VIRT MEM : 36.530262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 240.516638 s ] [ CPU TIME: 2128.815741 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6705424189567566E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.3094009550 0.130 2.2056021202 0.1109547289 1.0717 + 76 -263.4155390238 0.00 2.3107599170 0.1482852240 1.3658 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.955997 GB ] [ VIRT MEM : 36.530262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251.156179 s ] [ CPU TIME: 2253.999086 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 12.955997 GB ] [ VIRT MEM : 36.530262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251.156465 s ] [ CPU TIME: 2253.999321 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2191302231800085 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.84294430 +# PT2 -0.57259473 0.00000000 +# rPT2 -0.49865200 0.00000000 +# +# E+PT2 -263.41553902 0.00000000 +# E+rPT2 -263.34159630 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 3.613870414430610E-027 + E = -262.842944296311 + Variance = 2.31075991698503 + PT norm = 0.385078205012405 + PT2 = -0.572594727492557 + rPT2 = -0.498652003471862 + E+PT2 = -263.415539023803 +/- 0.000000000000000E+000 + E+rPT2 = -263.341596299783 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1031.92500892495 + Vee = 297.245700200970 + Vecp = 0.000000000000000E+000 + T = 262.754320158716 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5313 -263.44468395 + -0.5562 -263.49012410 + -0.5764 -263.48049960 + -0.5934 -263.46005645 + -0.6128 -263.45948524 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.958519 GB ] [ VIRT MEM : 36.530331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.346362 s ] [ CPU TIME: 2356.498587 s ] <<<<< .. + +* Energy of state 1 -262.8721220846322 +* S^2 of state 1 0.3933068304808453E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 110 +* Number of unique alpha determinants 110 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.958595 GB ] [ VIRT MEM : 36.530331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.835460 s ] [ CPU TIME: 2380.477975 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 12.958595 GB ] [ VIRT MEM : 36.530331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.835853 s ] [ CPU TIME: 2380.506580 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8721220846322 + +.. >>>>> [ RES MEM : 12.958595 GB ] [ VIRT MEM : 36.530331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 262.498765 s ] [ CPU TIME: 2416.908580 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 12.958595 GB ] [ VIRT MEM : 36.530331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 262.499053 s ] [ CPU TIME: 2416.908828 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 160 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.7571858167648315E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.3159953970 0.123 2.1262794608 0.1044774463 1.0149 + 151 -263.4136307062 0.348E-02 2.1992717214 0.1390409535 2.0191 + 155 -263.4167146767 0.00 2.2251692783 0.1394094633 2.0193 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.959797 GB ] [ VIRT MEM : 36.530331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 273.852819 s ] [ CPU TIME: 2590.302658 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 12.959797 GB ] [ VIRT MEM : 36.530331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 273.853108 s ] [ CPU TIME: 2590.302898 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.2613484471885215 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.87212208 +# PT2 -0.54459259 0.00000000 +# rPT2 -0.47796039 0.00000000 +# +# E+PT2 -263.41671468 0.00000000 +# E+rPT2 -263.35008248 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 3.933068304808453E-003 + E = -262.872122084632 + Variance = 2.22516927826353 + PT norm = 0.373375766936690 + PT2 = -0.544592592098204 + rPT2 = -0.477960390555243 + E+PT2 = -263.416714676730 +/- 0.000000000000000E+000 + E+rPT2 = -263.350082475187 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1031.92285161844 + Vee = 297.197130129592 + Vecp = 0.000000000000000E+000 + T = 262.771555135257 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4987 -263.54610662 + -0.5313 -263.48215002 + -0.5562 -263.49856886 + -0.5764 -263.48991026 + -0.5934 -263.47388061 + -0.6128 -263.47096987 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.969971 GB ] [ VIRT MEM : 36.534401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281.257270 s ] [ CPU TIME: 2707.235653 s ] <<<<< .. + +* Energy of state 1 -262.9131647958603 +* S^2 of state 1 0.8045888103858005E-02 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 169 +* Number of unique alpha determinants 168 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.970169 GB ] [ VIRT MEM : 36.534401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 308.710955 s ] [ CPU TIME: 2750.307409 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 12.970169 GB ] [ VIRT MEM : 36.534401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 308.711333 s ] [ CPU TIME: 2750.334749 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9131647958603 + +.. >>>>> [ RES MEM : 12.970169 GB ] [ VIRT MEM : 36.534401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.394499 s ] [ CPU TIME: 2786.599903 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 12.970169 GB ] [ VIRT MEM : 36.534401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.394796 s ] [ CPU TIME: 2786.600147 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 320 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.9304726123809814E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.3098598481 0.128 1.9151632623 0.0928245051 1.3184 + 167 -263.4133068547 0.332E-02 2.0821790100 0.1256306214 2.3425 + 284 -263.4158617522 0.245E-02 2.1201922592 0.1252569854 3.3596 + 313 -263.4171547268 0.00 2.1150919150 0.1259515529 3.5394 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.970615 GB ] [ VIRT MEM : 36.550026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 323.896264 s ] [ CPU TIME: 3063.066646 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 12.970615 GB ] [ VIRT MEM : 36.550026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 323.896553 s ] [ CPU TIME: 3063.066882 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3194962271585243 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.91316480 +# PT2 -0.50398993 0.00000000 +# rPT2 -0.44761245 0.00000000 +# +# E+PT2 -263.41715473 0.00000000 +# E+rPT2 -263.36077724 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 8.045888103858005E-003 + E = -262.913164795860 + Variance = 2.11509191500648 + PT norm = 0.354896538241063 + PT2 = -0.503989930989261 + rPT2 = -0.447612448076570 + E+PT2 = -263.417154726850 +/- 0.000000000000000E+000 + E+rPT2 = -263.360777243937 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1031.95145947718 + Vee = 297.142959047466 + Vecp = 0.000000000000000E+000 + T = 262.813291364895 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4780 -263.51851814 + -0.4987 -263.52840585 + -0.5313 -263.50075244 + -0.5562 -263.50546196 + -0.5764 -263.49809765 + -0.5934 -263.48549010 + -0.6128 -263.48157138 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.984280 GB ] [ VIRT MEM : 36.673817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 329.284469 s ] [ CPU TIME: 3131.869956 s ] <<<<< .. + +* Energy of state 1 -262.9672234699110 +* S^2 of state 1 0.1668576287943203E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 248 +* Number of unique alpha determinants 247 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.984291 GB ] [ VIRT MEM : 36.673817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 332.120169 s ] [ CPU TIME: 3155.544135 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 12.984291 GB ] [ VIRT MEM : 36.673817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 332.120549 s ] [ CPU TIME: 3155.571263 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9672234699110 + +.. >>>>> [ RES MEM : 12.984291 GB ] [ VIRT MEM : 36.673817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 334.781897 s ] [ CPU TIME: 3191.014010 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 12.984291 GB ] [ VIRT MEM : 36.673817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 334.782182 s ] [ CPU TIME: 3191.014243 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 640 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1277046203613281E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.3225550945 0.101 1.6635120412 0.0821709710 1.6983 + 201 -263.4097581678 0.310E-02 1.9141090460 0.1077943668 2.7277 + 325 -263.4108129373 0.261E-02 1.9381535279 0.1073644654 3.7309 + 438 -263.4124422017 0.254E-02 1.9526089753 0.1074234646 4.7923 + 554 -263.4125043628 0.216E-02 1.9517451714 0.1075251476 5.8298 + 630 -263.4128326459 0.00 1.9411753309 0.1079793431 6.4754 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.986233 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 350.009223 s ] [ CPU TIME: 3676.133589 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 12.986233 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 350.009514 s ] [ CPU TIME: 3676.133829 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.3964807282142321 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.96722347 +# PT2 -0.44560918 0.00000000 +# rPT2 -0.40218184 0.00000000 +# +# E+PT2 -263.41283265 0.00000000 +# E+rPT2 -263.36940531 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.668576287943203E-002 + E = -262.967223469911 + Variance = 1.94117533086418 + PT norm = 0.328602104562963 + PT2 = -0.445609176027359 + rPT2 = -0.402181844628313 + E+PT2 = -263.412832645938 +/- 0.000000000000000E+000 + E+rPT2 = -263.369405314539 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1031.96350684816 + Vee = 297.059729345087 + Vecp = 0.000000000000000E+000 + T = 262.854509764207 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4476 -263.44578672 + -0.4780 -263.47068223 + -0.4987 -263.48590079 + -0.5313 -263.48395242 + -0.5562 -263.49050805 + -0.5764 -263.48859322 + -0.5934 -263.48169538 + =========== =================== + +* Number of unique alpha determinants 367 +* Number of unique beta determinants 368 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 12.986317 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.236530 s ] [ CPU TIME: 3737.462148 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 12.986317 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.237756 s ] [ CPU TIME: 3737.533224 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 12.986317 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.238984 s ] [ CPU TIME: 3737.621428 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 12.986317 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.239781 s ] [ CPU TIME: 3737.678135 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.986317 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.240136 s ] [ CPU TIME: 3737.704098 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.2909246832132339E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -262.9674632303 0.016862 0.150E-01 + 2 -263.0248289615 0.015251 0.203E-03 + 3 -263.0255232186 0.014962 0.241E-04 + 4 -263.0255550049 0.014961 0.334E-05 + 5 -263.0255583971 0.014878 0.389E-07 + 6 -263.0255585523 0.014876 0.136E-08 + 7 -263.0255585578 0.014876 0.557E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.987949 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.293102 s ] [ CPU TIME: 3741.477650 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.987949 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.293500 s ] [ CPU TIME: 3741.506573 s ] <<<<< .. + +* Energy of state 1 -263.0255585578316 +* S^2 of state 1 0.1487623021363011E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.988152 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.801189 s ] [ CPU TIME: 3766.187385 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 12.988152 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.801574 s ] [ CPU TIME: 3766.215482 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 46 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0255585578316 + +.. >>>>> [ RES MEM : 12.988152 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 359.466316 s ] [ CPU TIME: 3802.600554 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 12.988152 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 359.466607 s ] [ CPU TIME: 3802.600795 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 46 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1970327496528625E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4147927179 0.180E-03 1.7630752674 0.0913390922 2.7649 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.997822 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 371.276768 s ] [ CPU TIME: 4074.146296 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 12.997822 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 371.277058 s ] [ CPU TIME: 4074.146547 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 46 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4749416005077407 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.02555856 +# PT2 -0.38914625 0.00015423 +# rPT2 -0.35658349 0.00014133 +# +# E+PT2 -263.41470481 0.00015423 +# E+rPT2 -263.38214205 0.00014133 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.487623021363011E-002 + E = -263.025558557832 + Variance = 1.76288447137749 + PT norm = 0.302189952671275 + PT2 = -0.389146254585705 + rPT2 = -0.356583489788946 + E+PT2 = -263.414704812417 +/- 1.542310318135000E-004 + E+rPT2 = -263.382142047621 +/- 1.413253729407165E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1031.96538894147 + Vee = 296.971088592798 + Vecp = 0.000000000000000E+000 + T = 262.886697521887 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4022 -263.48174452 + -0.4476 -263.46516622 + -0.4780 -263.47263306 + -0.4987 -263.48053279 + -0.5313 -263.48050294 + -0.5562 -263.48514397 + -0.5764 -263.48465952 + =========== =================== + +* Number of unique alpha determinants 613 +* Number of unique beta determinants 613 + +.. >>>>> [ RES MEM : 12.998016 GB ] [ VIRT MEM : 36.689442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 384.720283 s ] [ CPU TIME: 4184.059063 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5330555140972137E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.0255841911 0.014883 0.147E-01 + 2 -263.0856132868 0.017656 0.295E-03 + 3 -263.0866778850 0.018315 0.296E-04 + 4 -263.0867444771 0.018464 0.472E-05 + 5 -263.0867499862 0.018425 0.855E-07 + 6 -263.0867503429 0.018425 0.400E-08 + 7 -263.0867503599 0.018426 0.196E-09 + 8 -263.0867503608 0.018426 0.935E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.001617 GB ] [ VIRT MEM : 36.690598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 384.764368 s ] [ CPU TIME: 4187.225439 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.001617 GB ] [ VIRT MEM : 36.690598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 384.764720 s ] [ CPU TIME: 4187.252149 s ] <<<<< .. + +* Energy of state 1 -263.0867503607614 +* S^2 of state 1 0.1842584502474274E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.001678 GB ] [ VIRT MEM : 36.690598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 393.682980 s ] [ CPU TIME: 4213.232061 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 13.001678 GB ] [ VIRT MEM : 36.690598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 393.683371 s ] [ CPU TIME: 4213.260734 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 60 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0867503607614 + +.. >>>>> [ RES MEM : 13.001678 GB ] [ VIRT MEM : 36.690598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.344227 s ] [ CPU TIME: 4249.669170 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 13.001678 GB ] [ VIRT MEM : 36.690598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.344518 s ] [ CPU TIME: 4249.669409 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 60 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3356663584709167E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4246019579 0.401E-03 1.6010958680 0.0765629010 4.6740 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.023319 GB ] [ VIRT MEM : 36.712921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 411.138595 s ] [ CPU TIME: 4665.556801 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 13.023319 GB ] [ VIRT MEM : 36.712921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 411.138901 s ] [ CPU TIME: 4665.557080 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 60 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5503399972140547 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.08675036 +# PT2 -0.33752559 0.00023650 +# rPT2 -0.31353757 0.00021969 +# +# E+PT2 -263.42427596 0.00023650 +# E+rPT2 -263.40028793 0.00021969 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.842584502474274E-002 + E = -263.086750360761 + Variance = 1.59917625798860 + PT norm = 0.276600159497743 + PT2 = -0.337525594776763 + rPT2 = -0.313537572473744 + E+PT2 = -263.424275955538 +/- 2.365023159307040E-004 + E+rPT2 = -263.400287933235 +/- 2.196940414855805E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1031.98576197988 + Vee = 296.891930040545 + Vecp = 0.000000000000000E+000 + T = 262.925037309619 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3566 -263.53245882 + -0.4022 -263.50822730 + -0.4476 -263.48929343 + -0.4780 -263.48837104 + -0.4987 -263.49094860 + -0.5313 -263.48926023 + -0.5562 -263.49116091 + =========== =================== + +* Number of unique alpha determinants 1049 +* Number of unique beta determinants 1049 + +.. >>>>> [ RES MEM : 13.023582 GB ] [ VIRT MEM : 36.712921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 417.117445 s ] [ CPU TIME: 4740.667724 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1001364737749100E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.0868205508 0.018424 0.154E-01 + 2 -263.1488225663 0.016852 0.291E-03 + 3 -263.1500288430 0.016729 0.171E-04 + 4 -263.1500984382 0.016670 0.249E-05 + 5 -263.1501045099 0.016672 0.178E-06 + 6 -263.1501050506 0.016654 0.683E-08 + 7 -263.1501050809 0.016650 0.514E-09 + 8 -263.1501050832 0.016649 0.364E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.031460 GB ] [ VIRT MEM : 36.716377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 417.196045 s ] [ CPU TIME: 4746.313204 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.031460 GB ] [ VIRT MEM : 36.716377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 417.196446 s ] [ CPU TIME: 4746.342603 s ] <<<<< .. + +* Energy of state 1 -263.1501050831549 +* S^2 of state 1 0.1664942594872923E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.031071 GB ] [ VIRT MEM : 36.715523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 424.079433 s ] [ CPU TIME: 4793.684164 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 13.031071 GB ] [ VIRT MEM : 36.715523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 424.079843 s ] [ CPU TIME: 4793.714464 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 76 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.1501050831549 + +.. >>>>> [ RES MEM : 13.031322 GB ] [ VIRT MEM : 36.715523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427.139082 s ] [ CPU TIME: 4836.552561 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 13.031322 GB ] [ VIRT MEM : 36.715523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 427.139383 s ] [ CPU TIME: 4836.552809 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 76 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6129299998283386E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4350816514 0.982E-03 1.4324347083 0.0616486333 8.7033 + 10 -263.4351904176 0.252E-03 1.4324993925 0.0616717470 10.0797 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.097103 GB ] [ VIRT MEM : 36.772076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447.147233 s ] [ CPU TIME: 5645.445359 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 13.097103 GB ] [ VIRT MEM : 36.772076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447.147535 s ] [ CPU TIME: 5645.445610 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 76 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6246761909534585 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.15010508 +# PT2 -0.28519860 0.00020336 +# rPT2 -0.26862729 0.00019155 +# +# E+PT2 -263.43530368 0.00020336 +# E+rPT2 -263.41873238 0.00019155 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.664942594872923E-002 + E = -263.150105083155 + Variance = 1.43331405435883 + PT norm = 0.248372367924439 + PT2 = -0.285198598546002 + rPT2 = -0.268627294214123 + E+PT2 = -263.435303681701 +/- 2.033625576297779E-004 + E+rPT2 = -263.418732377369 +/- 1.915462904763864E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1031.99877306340 + Vee = 296.809456398057 + Vecp = 0.000000000000000E+000 + T = 262.957167313236 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3135 -263.52905637 + -0.3566 -263.53055053 + -0.4022 -263.51806885 + -0.4476 -263.50369033 + -0.4780 -263.50034931 + -0.4987 -263.50050396 + -0.5313 -263.49809295 + =========== =================== + +* Number of unique alpha determinants 1904 +* Number of unique beta determinants 1904 + +.. >>>>> [ RES MEM : 13.097759 GB ] [ VIRT MEM : 36.772076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 453.235355 s ] [ CPU TIME: 5724.988760 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1932961121201515E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.1501207416 0.016647 0.143E-01 + 2 -263.2095915324 0.013889 0.299E-03 + 3 -263.2108556502 0.014291 0.299E-04 + 4 -263.2109345035 0.014178 0.798E-05 + 5 -263.2109451328 0.014189 0.723E-06 + 6 -263.2109469576 0.014169 0.530E-07 + 7 -263.2109471663 0.014166 0.412E-08 + 8 -263.2109471851 0.014165 0.328E-09 + 9 -263.2109471865 0.014165 0.270E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.111759 GB ] [ VIRT MEM : 37.012371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 453.442620 s ] [ CPU TIME: 5739.863338 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.108837 GB ] [ VIRT MEM : 37.007782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 453.443529 s ] [ CPU TIME: 5739.929067 s ] <<<<< .. + +* Energy of state 1 -263.2109471865493 +* S^2 of state 1 0.1416476418897065E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.108051 GB ] [ VIRT MEM : 37.005764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 457.233382 s ] [ CPU TIME: 5779.499421 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.108051 GB ] [ VIRT MEM : 37.005764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 457.233802 s ] [ CPU TIME: 5779.529591 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 91 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.2109471865493 + +.. >>>>> [ RES MEM : 13.109550 GB ] [ VIRT MEM : 37.005253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 460.264214 s ] [ CPU TIME: 5822.348390 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.109550 GB ] [ VIRT MEM : 37.005253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 460.264531 s ] [ CPU TIME: 5822.348654 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 91 +* pt2_n_tasks_max 2 +* Number of tasks 10587 +* Number of fragmented tasks 347 +* Number of threads for PT2 72 +* Memory (Gb) 0.1167819976806641 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4485706394 0.470E-03 1.2769833277 0.0486413118 8.5202 + 6 -263.4490863547 0.306E-03 1.2802208840 0.0487278475 10.2439 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.253380 GB ] [ VIRT MEM : 37.138966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 480.498691 s ] [ CPU TIME: 6661.800442 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.253380 GB ] [ VIRT MEM : 37.138966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 480.499024 s ] [ CPU TIME: 6661.800723 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 91 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6910597814980407 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.21094719 +# PT2 -0.23813917 0.00030647 +# rPT2 -0.22707433 0.00029223 +# +# E+PT2 -263.44908635 0.00030647 +# E+rPT2 -263.43802151 0.00029223 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.416476418897065E-002 + E = -263.210947186549 + Variance = 1.28022088403946 + PT norm = 0.220743850346812 + PT2 = -0.238139168120453 + rPT2 = -0.227074325046172 + E+PT2 = -263.449086354670 +/- 3.064704646212065E-004 + E+rPT2 = -263.438021511595 +/- 2.922306920348666E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1032.00415228329 + Vee = 296.729843846970 + Vecp = 0.000000000000000E+000 + T = 262.981316980816 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2686 -263.54343076 + -0.3135 -263.53664122 + -0.3566 -263.53488003 + -0.4022 -263.52599243 + -0.4476 -263.51466267 + -0.4780 -263.51058762 + -0.4987 -263.50953458 + =========== =================== + +* Number of unique alpha determinants 3713 +* Number of unique beta determinants 3713 + +.. >>>>> [ RES MEM : 13.254795 GB ] [ VIRT MEM : 37.138966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 486.700451 s ] [ CPU TIME: 6747.808747 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3825400024652481E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.2109485409 0.014169 0.131E-01 + 2 -263.2667569609 0.012548 0.291E-03 + 3 -263.2679815647 0.013336 0.216E-04 + 4 -263.2680478835 0.013288 0.477E-05 + 5 -263.2680549395 0.013293 0.601E-06 + 6 -263.2680562898 0.013276 0.493E-07 + 7 -263.2680564885 0.013274 0.492E-08 + 8 -263.2680565117 0.013274 0.473E-09 + 9 -263.2680565139 0.013274 0.430E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.280132 GB ] [ VIRT MEM : 37.474815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 487.258726 s ] [ CPU TIME: 6787.881727 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.271000 GB ] [ VIRT MEM : 37.460945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 487.260375 s ] [ CPU TIME: 6788.000653 s ] <<<<< .. + +* Energy of state 1 -263.2680565138901 +* S^2 of state 1 0.1327401081114668E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.274551 GB ] [ VIRT MEM : 37.460945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 493.304170 s ] [ CPU TIME: 6837.828745 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.274551 GB ] [ VIRT MEM : 37.460945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 493.304608 s ] [ CPU TIME: 6837.860817 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.2680565138901 + +.. >>>>> [ RES MEM : 13.266556 GB ] [ VIRT MEM : 37.451664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 496.343453 s ] [ CPU TIME: 6880.815509 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.266556 GB ] [ VIRT MEM : 37.451664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 496.343816 s ] [ CPU TIME: 6880.815808 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21322 +* Number of fragmented tasks 421 +* Number of threads for PT2 72 +* Memory (Gb) 0.2277225911617279 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4663279473 0.547E-03 1.1558813707 0.0376816936 12.5142 + 6 -263.4660027335 0.596E-03 1.1545599963 0.0376205690 14.6352 + 7 -263.4657866130 0.547E-03 1.1529939680 0.0375909905 15.7355 + 8 -263.4656243693 0.510E-03 1.1524784495 0.0375570057 17.7873 + 10 -263.4659076239 0.422E-03 1.1544325070 0.0376003236 19.4183 + 12 -263.4656490906 0.398E-03 1.1515243228 0.0375779558 21.6591 + 14 -263.4657056962 0.350E-03 1.1518748202 0.0375872671 23.8705 + 18 -263.4657616252 0.299E-03 1.1521665590 0.0375969687 26.0093 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.473274 GB ] [ VIRT MEM : 37.627918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.857313 s ] [ CPU TIME: 8951.473224 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.473274 GB ] [ VIRT MEM : 37.627918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.857663 s ] [ CPU TIME: 8951.473521 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7478234021323971 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.26805651 +# PT2 -0.19770511 0.00029884 +# rPT2 -0.19054133 0.00028802 +# +# E+PT2 -263.46576163 0.00029884 +# E+rPT2 -263.45859785 0.00028802 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 1.327401081114668E-002 + E = -263.268056513890 + Variance = 1.15216655898605 + PT norm = 0.193899377693462 + PT2 = -0.197705111348509 + rPT2 = -0.190541334755388 + E+PT2 = -263.465761625239 +/- 2.988437978799963E-004 + E+rPT2 = -263.458597848645 +/- 2.880152958263573E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1031.99310833346 + Vee = 296.649733146663 + Vecp = 0.000000000000000E+000 + T = 262.993274403948 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2271 -263.56591572 + -0.2686 -263.55499248 + -0.3135 -263.54677302 + -0.3566 -263.54283545 + -0.4022 -263.53500786 + -0.4476 -263.52527203 + -0.4780 -263.52083457 + =========== =================== + +* Number of unique alpha determinants 7563 +* Number of unique beta determinants 7563 + +.. >>>>> [ RES MEM : 13.474426 GB ] [ VIRT MEM : 37.627918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 540.080300 s ] [ CPU TIME: 9040.905762 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7678814232349396E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.2680580005 0.013274 0.110E-01 + 2 -263.3162225319 0.010664 0.341E-03 + 3 -263.3176896644 0.011719 0.499E-04 + 4 -263.3178321595 0.011927 0.150E-04 + 5 -263.3178548796 0.012051 0.138E-05 + 6 -263.3178587005 0.012073 0.802E-07 + 7 -263.3178590527 0.012075 0.724E-08 + 8 -263.3178590869 0.012073 0.801E-09 + 9 -263.3178590910 0.012072 0.107E-09 + 10 -263.3178590915 0.012072 0.132E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.516960 GB ] [ VIRT MEM : 37.672676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 541.970875 s ] [ CPU TIME: 9176.690797 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.496922 GB ] [ VIRT MEM : 37.644836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 541.974052 s ] [ CPU TIME: 9176.919432 s ] <<<<< .. + +* Energy of state 1 -263.3178590915165 +* S^2 of state 1 0.1207162796484258E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.486408 GB ] [ VIRT MEM : 37.630104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 544.455463 s ] [ CPU TIME: 9231.861424 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 13.486408 GB ] [ VIRT MEM : 37.630104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 544.455970 s ] [ CPU TIME: 9231.898160 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.3178590915165 + +.. >>>>> [ RES MEM : 13.486248 GB ] [ VIRT MEM : 37.630104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 547.504379 s ] [ CPU TIME: 9275.062538 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 13.486248 GB ] [ VIRT MEM : 37.630104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 547.504784 s ] [ CPU TIME: 9275.062886 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 50206 +* Number of fragmented tasks 7800 +* Number of threads for PT2 72 +* Memory (Gb) 0.4496032416820526 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4811833158 0.113E-03 1.0303397034 0.0285443343 15.8367 + 5 -263.4819269958 0.550E-03 1.0393818558 0.0285921287 18.3180 + 6 -263.4823717720 0.543E-03 1.0437434593 0.0286376968 19.5336 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.791538 GB ] [ VIRT MEM : 37.878788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 578.363260 s ] [ CPU TIME: 10868.402817 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 13.791538 GB ] [ VIRT MEM : 37.878788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 578.363649 s ] [ CPU TIME: 10868.403150 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7935769769194899 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.31785909 +# PT2 -0.16451268 0.00054349 +# rPT2 -0.15993258 0.00052836 +# +# E+PT2 -263.48237177 0.00054349 +# E+rPT2 -263.47779167 0.00052836 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 1.207162796484258E-002 + E = -263.317859091517 + Variance = 1.04374345928496 + PT norm = 0.169226761566817 + PT2 = -0.164512680470609 + rPT2 = -0.159932579738748 + E+PT2 = -263.482371771987 +/- 5.434859223466914E-004 + E+rPT2 = -263.477791671255 +/- 5.283550505891137E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1032.12848124339 + Vee = 296.665029132706 + Vecp = 0.000000000000000E+000 + T = 263.063548750211 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1905 -263.57808054 + -0.2271 -263.57199144 + -0.2686 -263.56314033 + -0.3135 -263.55526150 + -0.3566 -263.55053298 + -0.4022 -263.54336685 + -0.4476 -263.53472912 + =========== =================== + +* Number of unique alpha determinants 14569 +* Number of unique beta determinants 14573 + +.. >>>>> [ RES MEM : 13.796707 GB ] [ VIRT MEM : 37.878788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 584.605213 s ] [ CPU TIME: 10987.201424 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1518180593848228 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3178603057 0.012073 0.858E-02 + 2 -263.3573093909 0.007761 0.333E-03 + 3 -263.3587128953 0.008159 0.583E-04 + 4 -263.3588691476 0.008146 0.196E-04 + 5 -263.3589040061 0.008171 0.222E-05 + 6 -263.3589120694 0.008169 0.221E-06 + 7 -263.3589131255 0.008170 0.261E-07 + 8 -263.3589132529 0.008170 0.305E-08 + 9 -263.3589132679 0.008170 0.392E-09 + 10 -263.3589132699 0.008170 0.578E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.878399 GB ] [ VIRT MEM : 37.977512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.711209 s ] [ CPU TIME: 11425.737720 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.838268 GB ] [ VIRT MEM : 37.921841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.716701 s ] [ CPU TIME: 11426.132976 s ] <<<<< .. + +* Energy of state 1 -263.3589132699188 +* S^2 of state 1 0.8169873415724957E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.806332 GB ] [ VIRT MEM : 37.886646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.095332 s ] [ CPU TIME: 11492.008062 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 13.806332 GB ] [ VIRT MEM : 37.886646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.095932 s ] [ CPU TIME: 11492.051400 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.3589132699188 + +.. >>>>> [ RES MEM : 13.817905 GB ] [ VIRT MEM : 37.896435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 597.775022 s ] [ CPU TIME: 11529.740978 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 13.817905 GB ] [ VIRT MEM : 37.896435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 597.775525 s ] [ CPU TIME: 11529.741424 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 107096 +* Number of fragmented tasks 11070 +* Number of threads for PT2 72 +* Memory (Gb) 0.8933645427227020 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.4981684473 0.211E-02 0.9567228468 0.0220572539 22.6337 + 4 -263.4977214259 0.151E-02 0.9533987957 0.0219966341 24.8476 + 5 -263.4979246238 0.116E-02 0.9577137062 0.0219812553 26.5825 + 6 -263.4976090669 0.102E-02 0.9566524124 0.0219175472 31.1675 + 7 -263.4982138150 0.108E-02 0.9631107251 0.0219729247 33.1417 + 8 -263.4978630404 0.995E-03 0.9610533266 0.0219161301 37.7537 + 9 -263.4976096306 0.911E-03 0.9584161750 0.0218913244 40.0054 + 10 -263.4970788845 0.956E-03 0.9532988871 0.0218350471 41.4012 + 12 -263.4976249454 0.873E-03 0.9571444081 0.0219141390 45.2044 + 14 -263.4979555305 0.826E-03 0.9587098545 0.0219736817 50.6336 + 17 -263.4978773637 0.714E-03 0.9585061884 0.0219554839 51.9447 + 18 -263.4977838536 0.679E-03 0.9581470784 0.0219366137 55.5351 + 19 -263.4976322655 0.660E-03 0.9567542233 0.0219207918 56.9976 + 20 -263.4975670867 0.637E-03 0.9560515338 0.0219147371 61.0325 + 21 -263.4974649162 0.614E-03 0.9554077549 0.0218978733 62.1767 + 22 -263.4973049043 0.607E-03 0.9543020298 0.0218740548 63.5936 + 23 -263.4971878804 0.616E-03 0.9535143253 0.0218581900 64.8092 + 24 -263.4973308173 0.607E-03 0.9550143041 0.0218715071 67.6146 + 26 -263.4972317347 0.560E-03 0.9540816118 0.0218602373 68.9456 + 27 -263.4974072955 0.567E-03 0.9550822158 0.0218895523 71.8288 + 28 -263.4974781430 0.551E-03 0.9554324870 0.0219024241 74.5432 + 29 -263.4975571989 0.538E-03 0.9559775661 0.0219135259 75.8021 + 30 -263.4975944468 0.514E-03 0.9560810919 0.0219209769 78.5137 + 31 -263.4975828888 0.498E-03 0.9561321260 0.0219176925 80.7358 + 32 -263.4977117439 0.499E-03 0.9573324967 0.0219318831 83.3748 + 33 -263.4977997466 0.510E-03 0.9579329302 0.0219448796 84.5297 + 34 -263.4977364548 0.498E-03 0.9573953833 0.0219371898 87.0610 + 35 -263.4979225588 0.515E-03 0.9584565868 0.0219679438 89.2843 + 37 -263.4980246518 0.493E-03 0.9590434510 0.0219847075 90.8416 + 38 -263.4981834147 0.478E-03 0.9600366530 0.0220096072 92.5847 + 40 -263.4982928849 0.460E-03 0.9607589898 0.0220261013 94.5169 + 41 -263.4982090025 0.452E-03 0.9599506859 0.0220172015 97.0627 + 42 -263.4981859792 0.441E-03 0.9598406067 0.0220130197 99.5523 + 43 -263.4980743610 0.445E-03 0.9591041291 0.0219962976 101.4336 + 45 -263.4981751268 0.405E-03 0.9601104426 0.0220063065 105.1406 + 46 -263.4981326152 0.399E-03 0.9597525896 0.0220011759 106.2494 + 49 -263.4981417905 0.287E-03 0.9597759474 0.0220032836 110.1866 + 51 -263.4982436959 0.292E-03 0.9607672204 0.0220135598 111.7034 + 52 -263.4982139701 0.288E-03 0.9605981529 0.0220086164 112.9707 + 53 -263.4981263908 0.288E-03 0.9600787642 0.0219948251 114.0196 + 54 -263.4981063061 0.283E-03 0.9600915087 0.0219898250 115.2977 + 56 -263.4980246648 0.279E-03 0.9594079053 0.0219796462 117.1117 + 58 -263.4979863556 0.257E-03 0.9590277101 0.0219756880 118.9298 + 60 -263.4980571453 0.254E-03 0.9595613448 0.0219854095 121.0885 + 62 -263.4980551331 0.249E-03 0.9594091532 0.0219873726 123.3591 + 63 -263.4980471875 0.245E-03 0.9592592917 0.0219874195 124.4983 + 67 -263.4979425002 0.233E-03 0.9583394763 0.0219750419 127.3459 + 68 -263.4979695158 0.232E-03 0.9585872167 0.0219782690 128.4496 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.549210 GB ] [ VIRT MEM : 38.527729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 736.225165 s ] [ CPU TIME: 20849.649054 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 14.549210 GB ] [ VIRT MEM : 38.527729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 736.225652 s ] [ CPU TIME: 20849.649483 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8281928787622805 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.35891327 +# PT2 -0.13905625 0.00023157 +# rPT2 -0.13606576 0.00022659 +# +# E+PT2 -263.49796952 0.00023157 +# E+rPT2 -263.49497903 0.00022659 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 8.169873415724957E-003 + E = -263.358913269919 + Variance = 0.958587216681405 + PT norm = 0.148250696426901 + PT2 = -0.139056245903491 + rPT2 = -0.136065756115121 + E+PT2 = -263.497969515822 +/- 2.315744782128968E-004 + E+rPT2 = -263.494979026034 +/- 2.265943271391833E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1032.16330410877 + Vee = 296.631655623621 + Vecp = 0.000000000000000E+000 + T = 263.090690946280 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1599 -263.59296485 + -0.1905 -263.58512868 + -0.2271 -263.57847157 + -0.2686 -263.57035479 + -0.3135 -263.56280369 + -0.3566 -263.55773877 + -0.4022 -263.55102019 + =========== =================== + +* Number of unique beta determinants 28154 +* Number of unique alpha determinants 28176 + +.. >>>>> [ RES MEM : 14.566517 GB ] [ VIRT MEM : 38.530697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 751.652383 s ] [ CPU TIME: 21106.473682 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3006460107862949 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3589137233 0.008170 0.587E-02 + 2 -263.3871416082 0.004674 0.264E-03 + 3 -263.3881428258 0.004703 0.540E-04 + 4 -263.3882465835 0.004644 0.106E-04 + 5 -263.3882681815 0.004615 0.902E-06 + 6 -263.3882722000 0.004595 0.134E-06 + 7 -263.3882728953 0.004586 0.243E-07 + 8 -263.3882730179 0.004583 0.411E-08 + 9 -263.3882730378 0.004582 0.665E-09 + 10 -263.3882730410 0.004582 0.104E-09 + 11 -263.3882730415 0.004582 0.151E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.767334 GB ] [ VIRT MEM : 38.754364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 848.118864 s ] [ CPU TIME: 23062.938631 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.679508 GB ] [ VIRT MEM : 38.643517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 848.136258 s ] [ CPU TIME: 23064.188490 s ] <<<<< .. + +* Energy of state 1 -263.3882730414581 +* S^2 of state 1 0.4581867649739967E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.610256 GB ] [ VIRT MEM : 38.569782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 852.995075 s ] [ CPU TIME: 23166.179735 s ] <<<<< .. + +* Number of generators 163838 + +.. >>>>> [ RES MEM : 14.610256 GB ] [ VIRT MEM : 38.569782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 852.995851 s ] [ CPU TIME: 23166.235704 s ] <<<<< .. + +* Number of selectors 163838 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.3882730414581 + +.. >>>>> [ RES MEM : 14.631363 GB ] [ VIRT MEM : 38.590298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 855.705878 s ] [ CPU TIME: 23205.595476 s ] <<<<< .. + +* Number of generators 163838 + +.. >>>>> [ RES MEM : 14.631363 GB ] [ VIRT MEM : 38.590298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 855.706539 s ] [ CPU TIME: 23205.596076 s ] <<<<< .. + +* Number of selectors 163838 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 215170 +* Number of fragmented tasks 14671 +* Number of threads for PT2 72 +* Memory (Gb) 1.780887090638280 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5094112029 0.876E-03 0.8982373038 0.0174402709 40.8156 + 4 -263.5103327348 0.116E-02 0.9037222475 0.0175875351 48.5816 + 6 -263.5092016178 0.990E-03 0.8926422013 0.0174673524 53.6726 + 7 -263.5100286974 0.119E-02 0.8984779222 0.0175859476 56.4377 + 8 -263.5097696301 0.111E-02 0.8969130005 0.0175475374 61.6806 + 9 -263.5095871611 0.100E-02 0.8967871499 0.0175028439 68.3836 + 11 -263.5097368243 0.873E-03 0.8983978760 0.0175141900 71.5851 + 12 -263.5096025528 0.807E-03 0.8972093855 0.0174979708 76.6006 + 13 -263.5098020633 0.825E-03 0.8985360360 0.0175280671 78.4216 + 14 -263.5101465949 0.840E-03 0.9008814841 0.0175789392 86.1258 + 15 -263.5099899392 0.797E-03 0.8990812782 0.0175673197 89.4596 + 17 -263.5101851327 0.723E-03 0.9009385177 0.0175877309 90.9706 + 18 -263.5099680685 0.716E-03 0.8992053462 0.0175600301 95.1456 + 19 -263.5097388924 0.715E-03 0.8973370639 0.0175318016 100.4996 + 20 -263.5097192583 0.679E-03 0.8980388256 0.0175154274 103.3837 + 21 -263.5095181268 0.677E-03 0.8961914017 0.0174930556 107.1966 + 23 -263.5092190492 0.621E-03 0.8933533620 0.0174614042 111.0996 + 25 -263.5093452969 0.598E-03 0.8935194648 0.0174911342 113.3403 + 27 -263.5095009357 0.569E-03 0.8950518942 0.0175068705 120.3978 + 28 -263.5095792572 0.535E-03 0.8954846740 0.0175197562 123.0304 + 29 -263.5095422081 0.517E-03 0.8953064664 0.0175138506 124.7439 + 30 -263.5094275986 0.512E-03 0.8940944202 0.0175035710 130.7587 + 31 -263.5094453525 0.495E-03 0.8942920015 0.0175047931 131.9161 + 32 -263.5095970324 0.503E-03 0.8953106099 0.0175273727 137.4186 + 33 -263.5095820968 0.488E-03 0.8948436204 0.0175302050 141.0967 + 34 -263.5096130479 0.444E-03 0.8954469351 0.0175284950 146.2353 + 36 -263.5097353731 0.429E-03 0.8961319936 0.0175489988 151.6463 + 37 -263.5097193726 0.450E-03 0.8958742024 0.0175489616 152.8226 + 39 -263.5097665756 0.428E-03 0.8962990454 0.0175543999 157.0736 + 40 -263.5097555442 0.417E-03 0.8963164018 0.0175511790 160.9616 + 41 -263.5096491370 0.421E-03 0.8953609914 0.0175391022 162.2891 + 42 -263.5097109323 0.402E-03 0.8958346095 0.0175479783 166.8726 + 43 -263.5097542605 0.394E-03 0.8961099516 0.0175541942 173.4876 + 47 -263.5098019645 0.359E-03 0.8968138039 0.0175559151 180.6689 + 49 -263.5097972056 0.336E-03 0.8966064072 0.0175579503 185.1198 + 51 -263.5099097539 0.334E-03 0.8973484640 0.0175745933 186.1278 + 52 -263.5097609862 0.356E-03 0.8964761612 0.0175497174 188.3449 + 53 -263.5097225298 0.352E-03 0.8960984506 0.0175457588 192.4687 + 55 -263.5096443024 0.346E-03 0.8952828511 0.0175386457 195.5896 + 58 -263.5097097821 0.328E-03 0.8958319859 0.0175468224 202.6806 + 63 -263.5095914130 0.280E-03 0.8946442979 0.0175349138 210.1584 + 67 -263.5096496950 0.265E-03 0.8951671999 0.0175415729 211.4636 + 69 -263.5096387853 0.259E-03 0.8950329304 0.0175407187 216.3144 + 71 -263.5096627179 0.236E-03 0.8948596172 0.0175489834 220.5734 + 73 -263.5096763796 0.232E-03 0.8949630677 0.0175507167 222.6862 + 74 -263.5096363667 0.232E-03 0.8946733649 0.0175452846 224.9372 + 77 -263.5096365720 0.227E-03 0.8946409246 0.0175458710 229.5949 + 78 -263.5096796551 0.226E-03 0.8949116450 0.0175527795 234.3759 + 80 -263.5097130517 0.229E-03 0.8951691043 0.0175574272 240.2491 + 83 -263.5096926186 0.206E-03 0.8951851285 0.0175521537 244.4618 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.696747 GB ] [ VIRT MEM : 39.441654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1110.258335 s ] [ CPU TIME: 40728.323568 s ] <<<<< .. + +* Number of generators 163838 + +.. >>>>> [ RES MEM : 15.696747 GB ] [ VIRT MEM : 39.441654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1110.259023 s ] [ CPU TIME: 40728.324196 s ] <<<<< .. + +* Number of selectors 163838 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8516939436023433 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.38827304 +# PT2 -0.12141958 0.00020560 +# rPT2 -0.11932516 0.00020206 +# +# E+PT2 -263.50969262 0.00020560 +# E+rPT2 -263.50759821 0.00020206 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 4.581867649739967E-003 + E = -263.388273041458 + Variance = 0.895185128515770 + PT norm = 0.132484541368398 + PT2 = -0.121419577173103 + rPT2 = -0.119325163561799 + E+PT2 = -263.509692618631 +/- 2.056038955036840E-004 + E+rPT2 = -263.507598205020 +/- 2.020573537737103E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1032.15714315056 + Vee = 296.588347841093 + Vecp = 0.000000000000000E+000 + T = 263.098477999053 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1361 -263.59754637 + -0.1599 -263.59494367 + -0.1905 -263.58889745 + -0.2271 -263.58281399 + -0.2686 -263.57549287 + -0.3135 -263.56845581 + -0.3566 -263.56341778 + =========== =================== + +* Number of unique beta determinants 54715 +* Number of unique alpha determinants 54557 + +.. >>>>> [ RES MEM : 15.721718 GB ] [ VIRT MEM : 39.441654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1132.724621 s ] [ CPU TIME: 41401.978797 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.5963314920663834 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.3882731868 0.004582 0.355E-02 + 2 -263.4064250415 0.002547 0.191E-03 + 3 -263.4071107975 0.002575 0.442E-04 + 4 -263.4071891130 0.002561 0.700E-05 + 5 -263.4072052489 0.002548 0.466E-06 + 6 -263.4072075585 0.002546 0.782E-07 + 7 -263.4072079911 0.002545 0.181E-07 + 8 -263.4072080900 0.002544 0.366E-08 + 9 -263.4072081084 0.002544 0.631E-09 + 10 -263.4072081114 0.002544 0.112E-09 + 11 -263.4072081120 0.002544 0.209E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.686333 GB ] [ VIRT MEM : 39.453510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1293.891643 s ] [ CPU TIME: 47593.753825 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.364201 GB ] [ VIRT MEM : 39.085823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1293.981798 s ] [ CPU TIME: 47600.229478 s ] <<<<< .. + +* Energy of state 1 -263.4072081119804 +* S^2 of state 1 0.2543992965728467E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.355198 GB ] [ VIRT MEM : 39.074211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1305.840609 s ] [ CPU TIME: 47707.572669 s ] <<<<< .. + +* Number of generators 327670 + +.. >>>>> [ RES MEM : 15.355198 GB ] [ VIRT MEM : 39.074211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1305.841794 s ] [ CPU TIME: 47707.657791 s ] <<<<< .. + +* Number of selectors 327670 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.4072081119804 + +.. >>>>> [ RES MEM : 15.401520 GB ] [ VIRT MEM : 39.113770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1308.987786 s ] [ CPU TIME: 47754.130513 s ] <<<<< .. + +* Number of generators 327670 + +.. >>>>> [ RES MEM : 15.401520 GB ] [ VIRT MEM : 39.113770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1308.988823 s ] [ CPU TIME: 47754.131487 s ] <<<<< .. + +* Number of selectors 327670 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 415138 +* Number of fragmented tasks 17681 +* Number of threads for PT2 72 +* Memory (Gb) 3.555932078137994 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5178109260 0.118E-02 0.8513081454 0.0150037936 78.6466 + 4 -263.5176114053 0.702E-03 0.8506022699 0.0149623909 87.9327 + 5 -263.5172479550 0.679E-03 0.8498300239 0.0148830995 96.2906 + 6 -263.5176823946 0.713E-03 0.8535942183 0.0149340083 105.7176 + 7 -263.5175128951 0.530E-03 0.8514626867 0.0149223347 116.1946 + 9 -263.5176753004 0.542E-03 0.8534931440 0.0149303935 121.2723 + 10 -263.5177915983 0.499E-03 0.8543601433 0.0149461202 133.2988 + 11 -263.5177694880 0.450E-03 0.8532761184 0.0149555253 136.8025 + 12 -263.5177419886 0.411E-03 0.8530967232 0.0149499598 145.0233 + 14 -263.5175410233 0.422E-03 0.8495877505 0.0149544491 153.1205 + 15 -263.5174217389 0.411E-03 0.8491828708 0.0149295738 159.4328 + 17 -263.5173678864 0.414E-03 0.8487495387 0.0149237472 161.7468 + 18 -263.5173245286 0.422E-03 0.8487121894 0.0149128304 174.1916 + 19 -263.5173461345 0.400E-03 0.8485747943 0.0149195165 181.3246 + 20 -263.5174413649 0.391E-03 0.8501823621 0.0149199842 195.2167 + 24 -263.5174422416 0.335E-03 0.8504556976 0.0149145633 201.9117 + 25 -263.5172642277 0.368E-03 0.8487228021 0.0148958972 207.4566 + 27 -263.5175795600 0.463E-03 0.8511324834 0.0149381281 225.0294 + 28 -263.5176822391 0.457E-03 0.8521898843 0.0149482242 227.6507 + 30 -263.5175587849 0.450E-03 0.8515110702 0.0149263807 241.3827 + 32 -263.5175385630 0.440E-03 0.8511736347 0.0149274579 250.9096 + 34 -263.5175616450 0.421E-03 0.8509810210 0.0149364619 263.6063 + 35 -263.5173790209 0.444E-03 0.8493502365 0.0149150708 267.1562 + 37 -263.5174332927 0.425E-03 0.8499412448 0.0149194257 268.6046 + 38 -263.5174202199 0.413E-03 0.8496682828 0.0149197195 275.7426 + 40 -263.5173388151 0.386E-03 0.8492723627 0.0149056232 278.3828 + 41 -263.5173775829 0.378E-03 0.8497238758 0.0149084394 289.8376 + 42 -263.5173538947 0.370E-03 0.8494920196 0.0149059894 291.7036 + 43 -263.5173683868 0.361E-03 0.8497251129 0.0149059709 299.2541 + 44 -263.5174026032 0.353E-03 0.8503504793 0.0149045337 308.9939 + 45 -263.5173781947 0.346E-03 0.8503453446 0.0148986604 310.6556 + 47 -263.5172440720 0.363E-03 0.8493727538 0.0148798180 315.7326 + 49 -263.5172024348 0.353E-03 0.8490718489 0.0148742858 321.8096 + 51 -263.5172889056 0.361E-03 0.8498412833 0.0148844057 331.1076 + 52 -263.5173903827 0.369E-03 0.8507964458 0.0148953359 334.3366 + 55 -263.5173729711 0.336E-03 0.8507339679 0.0148925199 348.4096 + 58 -263.5174013223 0.321E-03 0.8509584176 0.0148957904 355.6406 + 60 -263.5174983706 0.311E-03 0.8518222381 0.0149071665 359.1656 + 63 -263.5175041676 0.297E-03 0.8520228177 0.0149056192 366.2956 + 65 -263.5174618029 0.293E-03 0.8516882100 0.0149001653 371.5766 + 69 -263.5174986626 0.260E-03 0.8520385592 0.0149046560 385.0376 + 74 -263.5174453053 0.260E-03 0.8516359260 0.0148972556 392.1266 + 75 -263.5174637518 0.257E-03 0.8518243797 0.0148989649 398.7896 + 76 -263.5175010786 0.256E-03 0.8522370273 0.0149018933 403.9286 + 77 -263.5174985993 0.249E-03 0.8520722243 0.0149039003 407.0356 + 80 -263.5174911594 0.241E-03 0.8521306722 0.0149007170 421.5236 + 82 -263.5175328364 0.239E-03 0.8525788858 0.0149048965 425.4066 + 86 -263.5176348218 0.209E-03 0.8531128023 0.0149222807 428.7986 + 87 -263.5176551189 0.207E-03 0.8532346040 0.0149255117 430.0876 + 89 -263.5176741446 0.206E-03 0.8534278108 0.0149277597 444.6045 + 91 -263.5175976441 0.209E-03 0.8528645801 0.0149174980 447.2176 + 92 -263.5176114057 0.203E-03 0.8528825663 0.0149206306 452.9521 + 93 -263.5175927827 0.202E-03 0.8526472443 0.0149194770 454.9639 + 95 -263.5175940120 0.198E-03 0.8526410378 0.0149199622 461.7366 + 98 -263.5175312491 0.204E-03 0.8521082182 0.0149122192 470.6020 + 101 -263.5175128718 0.209E-03 0.8519193754 0.0149107524 472.0105 + 103 -263.5175046788 0.205E-03 0.8519235844 0.0149086287 477.2342 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.265221 GB ] [ VIRT MEM : 39.523952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1796.684719 s ] [ CPU TIME: 82003.598517 s ] <<<<< .. + +* Number of generators 327670 + +.. >>>>> [ RES MEM : 16.265221 GB ] [ VIRT MEM : 39.523952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1796.685759 s ] [ CPU TIME: 82003.599495 s ] <<<<< .. + +* Number of selectors 327670 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8663059516474920 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.40720811 +# PT2 -0.11029657 0.00020517 +# rPT2 -0.10867635 0.00020216 +# +# E+PT2 -263.51750468 0.00020517 +# E+rPT2 -263.51588446 0.00020216 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.543992965728467E-003 + E = -263.407208111980 + Variance = 0.851923584424882 + PT norm = 0.122100895776175 + PT2 = -0.110296566860300 + rPT2 = -0.108676351482218 + E+PT2 = -263.517504678841 +/- 2.051739212840759E-004 + E+rPT2 = -263.515884463463 +/- 2.021599930004620E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1032.13289102797 + Vee = 296.543955353645 + Vecp = 0.000000000000000E+000 + T = 263.099683293390 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1193 -263.60044980 + -0.1361 -263.59867843 + -0.1599 -263.59628397 + -0.1905 -263.59118089 + -0.2271 -263.58566525 + -0.2686 -263.57901570 + -0.3135 -263.57248909 + =========== =================== + +* Number of unique beta determinants 106463 +* Number of unique alpha determinants 105284 + +.. >>>>> [ RES MEM : 16.348328 GB ] [ VIRT MEM : 39.556408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1836.538082 s ] [ CPU TIME: 84065.692496 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 72 +* Memory(Gb) 1.183773428201675 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4072081240 0.002544 0.184E-02 + 2 -263.4172697771 0.001583 0.111E-03 + 3 -263.4176896246 0.001590 0.252E-04 + 4 -263.4177412468 0.001576 0.535E-05 + 5 -263.4177527426 0.001562 0.492E-06 + 6 -263.4177548090 0.001562 0.653E-07 + 7 -263.4177551427 0.001563 0.118E-07 + 8 -263.4177552056 0.001563 0.250E-08 + 9 -263.4177552189 0.001563 0.531E-09 + 10 -263.4177552216 0.001563 0.109E-09 + 11 -263.4177552221 0.001563 0.212E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.518845 GB ] [ VIRT MEM : 39.817524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2206.903342 s ] [ CPU TIME: 105424.631555 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.874298 GB ] [ VIRT MEM : 39.083626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2206.991421 s ] [ CPU TIME: 105430.433676 s ] <<<<< .. + +* Energy of state 1 -263.4177552221038 +* S^2 of state 1 0.1562993064926465E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.751930 GB ] [ VIRT MEM : 38.957073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2225.016550 s ] [ CPU TIME: 105592.937759 s ] <<<<< .. + +* Number of generators 655331 + +.. >>>>> [ RES MEM : 15.751930 GB ] [ VIRT MEM : 38.957073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2225.018482 s ] [ CPU TIME: 105593.076775 s ] <<<<< .. + +* Number of selectors 655331 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.4177552221038 + +.. >>>>> [ RES MEM : 15.870255 GB ] [ VIRT MEM : 39.061901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2228.340524 s ] [ CPU TIME: 105645.019398 s ] <<<<< .. + +* Number of generators 655331 + +.. >>>>> [ RES MEM : 15.870255 GB ] [ VIRT MEM : 39.061901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2228.342323 s ] [ CPU TIME: 105645.021135 s ] <<<<< .. + +* Number of selectors 655331 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 830504 +* Number of fragmented tasks 19813 +* Number of threads for PT2 72 +* Memory (Gb) 7.106058747954666 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5255549138 0.401E-02 0.8483845678 0.0141061093 163.9392 + 4 -263.5247368806 0.281E-02 0.8425333295 0.0139849271 179.5339 + 5 -263.5242209774 0.220E-02 0.8377657175 0.0139264404 191.2344 + 6 -263.5234159628 0.196E-02 0.8333935401 0.0137917313 210.1985 + 7 -263.5233451206 0.169E-02 0.8344600748 0.0137559115 216.7231 + 8 -263.5228884838 0.153E-02 0.8299776579 0.0137107599 247.2692 + 9 -263.5227918556 0.132E-02 0.8287560873 0.0137037508 270.4646 + 10 -263.5226063814 0.120E-02 0.8275740461 0.0136749635 272.4691 + 12 -263.5228736639 0.101E-02 0.8312843133 0.0136878333 273.8611 + 13 -263.5225644379 0.101E-02 0.8283071615 0.0136574535 298.3642 + 14 -263.5226919141 0.944E-03 0.8300478051 0.0136640785 313.5854 + 15 -263.5229495202 0.916E-03 0.8324150740 0.0136915128 320.4961 + 16 -263.5229411297 0.856E-03 0.8323383236 0.0136896648 321.5511 + 17 -263.5229581004 0.774E-03 0.8321138909 0.0136964483 327.8227 + 18 -263.5228083065 0.745E-03 0.8308812343 0.0136776397 360.8202 + 19 -263.5227221798 0.709E-03 0.8308542393 0.0136565501 365.8891 + 20 -263.5225978914 0.686E-03 0.8298449008 0.0136409644 382.4115 + 22 -263.5224565945 0.639E-03 0.8283912489 0.0136287432 393.9041 + 25 -263.5225002217 0.588E-03 0.8296442243 0.0136212580 403.4681 + 27 -263.5227040776 0.520E-03 0.8318715453 0.0136388427 435.9401 + 28 -263.5227196842 0.502E-03 0.8318339569 0.0136434307 460.0278 + 29 -263.5225679293 0.507E-03 0.8307555808 0.0136214446 468.3901 + 30 -263.5226021023 0.491E-03 0.8310692770 0.0136259125 483.9261 + 33 -263.5225034824 0.462E-03 0.8298059644 0.0136205113 485.4311 + 34 -263.5225012169 0.451E-03 0.8297061380 0.0136218360 499.2502 + 35 -263.5225667167 0.443E-03 0.8300254261 0.0136332365 534.9565 + 38 -263.5227565654 0.449E-03 0.8316381607 0.0136575729 542.8921 + 40 -263.5227476080 0.436E-03 0.8319506541 0.0136504914 561.2222 + 41 -263.5228157268 0.431E-03 0.8325459619 0.0136583451 583.1990 + 43 -263.5228162203 0.446E-03 0.8326891824 0.0136562992 596.9021 + 46 -263.5229050092 0.449E-03 0.8335212187 0.0136666106 613.4058 + 47 -263.5228593620 0.430E-03 0.8330947372 0.0136618030 628.1868 + 48 -263.5227901815 0.426E-03 0.8326119392 0.0136518914 642.5122 + 49 -263.5227303858 0.422E-03 0.8320404344 0.0136455298 650.1341 + 52 -263.5228473943 0.400E-03 0.8324479890 0.0136695460 659.8911 + 53 -263.5226984627 0.423E-03 0.8312744281 0.0136494753 675.4661 + 56 -263.5226173571 0.374E-03 0.8303344473 0.0136430461 687.5621 + 58 -263.5226861953 0.364E-03 0.8306487948 0.0136549209 697.5948 + 59 -263.5227053232 0.359E-03 0.8309351693 0.0136554687 710.2801 + 63 -263.5225884184 0.320E-03 0.8303452134 0.0136356784 717.4192 + 69 -263.5226320997 0.314E-03 0.8307956939 0.0136400528 743.2081 + 70 -263.5225615298 0.307E-03 0.8303234327 0.0136296640 767.3821 + 74 -263.5224908455 0.298E-03 0.8295435237 0.0136233225 771.7034 + 75 -263.5225392585 0.298E-03 0.8300554700 0.0136279360 793.1371 + 77 -263.5225532802 0.287E-03 0.8302280065 0.0136287208 807.4491 + 79 -263.5225347652 0.281E-03 0.8300165333 0.0136270371 809.8282 + 84 -263.5225423944 0.271E-03 0.8299392612 0.0136301867 854.8941 + 85 -263.5225479175 0.268E-03 0.8300522476 0.0136298305 856.7611 + 87 -263.5224610649 0.251E-03 0.8293379083 0.0136187476 879.8961 + 91 -263.5224457643 0.241E-03 0.8292363436 0.0136170373 884.3472 + 92 -263.5224302844 0.227E-03 0.8290554659 0.0136160451 890.0076 + 94 -263.5223802008 0.225E-03 0.8286472993 0.0136097915 908.1071 + 97 -263.5223563818 0.221E-03 0.8284432904 0.0136068064 913.4102 + 104 -263.5222751462 0.215E-03 0.8276894490 0.0135983723 940.0413 + 105 -263.5222926457 0.214E-03 0.8278366676 0.0136004515 961.9581 + 112 -263.5224288817 0.212E-03 0.8290884722 0.0136156062 976.2554 + 115 -263.5224372094 0.208E-03 0.8291722050 0.0136164685 984.8403 + 116 -263.5224423977 0.206E-03 0.8291589616 0.0136178092 987.3981 + 120 -263.5224410329 0.203E-03 0.8292469242 0.0136164715 1017.2401 + 123 -263.5224563105 0.196E-03 0.8296244077 0.0136145973 1030.9656 + 124 -263.5224709270 0.195E-03 0.8297762420 0.0136160190 1037.6069 + 125 -263.5224674485 0.194E-03 0.8297691337 0.0136152549 1045.5185 + 128 -263.5225170723 0.192E-03 0.8301815041 0.0136216284 1057.9553 + 129 -263.5225364168 0.191E-03 0.8302713720 0.0136250208 1075.6371 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.294895 GB ] [ VIRT MEM : 39.170631 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3315.221824 s ] [ CPU TIME: 182865.642581 s ] <<<<< .. + +* Number of generators 655331 + +.. >>>>> [ RES MEM : 16.294895 GB ] [ VIRT MEM : 39.170631 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3315.223516 s ] [ CPU TIME: 182865.644214 s ] <<<<< .. + +* Number of selectors 655331 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8736386894348462 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.41775522 +# PT2 -0.10478771 0.00019004 +# rPT2 -0.10337915 0.00018748 +# +# E+PT2 -263.52254293 0.00019004 +# E+rPT2 -263.52113437 0.00018748 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 1.562993064926465E-003 + E = -263.417755222104 + Variance = 0.830373941025944 + PT norm = 0.116727060134274 + PT2 = -0.104787710478968 + rPT2 = -0.103379148229559 + E+PT2 = -263.522542932583 +/- 1.900370532135702E-004 + E+rPT2 = -263.521134370333 +/- 1.874825645438388E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1032.10376290821 + Vee = 296.508029496184 + Vecp = 0.000000000000000E+000 + T = 263.095933920971 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1087 -263.62359049 + -0.1193 -263.60751402 + -0.1361 -263.60221745 + -0.1599 -263.59866693 + -0.1905 -263.59353694 + -0.2271 -263.58816462 + -0.2686 -263.58186481 + =========== =================== + +* Number of unique beta determinants 202543 +* Number of unique alpha determinants 202609 + +.. >>>>> [ RES MEM : 16.604752 GB ] [ VIRT MEM : 39.535099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3413.898922 s ] [ CPU TIME: 189024.401450 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.336944259703159 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4177552379 0.001563 0.860E-03 + 2 -263.4231086645 0.001366 0.577E-04 + 3 -263.4233163432 0.001395 0.138E-04 + 4 -263.4233431533 0.001391 0.253E-05 + 5 -263.4233495244 0.001380 0.194E-06 + 6 -263.4233505046 0.001380 0.290E-07 + 7 -263.4233506491 0.001380 0.501E-08 + 8 -263.4233506748 0.001380 0.102E-08 + 9 -263.4233506801 0.001380 0.224E-09 + 10 -263.4233506813 0.001380 0.507E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.968567 GB ] [ VIRT MEM : 40.129665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4328.704641 s ] [ CPU TIME: 248557.906768 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.738266 GB ] [ VIRT MEM : 38.663345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4328.871432 s ] [ CPU TIME: 248563.180266 s ] <<<<< .. + +* Energy of state 1 -263.4233506812578 +* S^2 of state 1 0.1380236037446556E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.411854 GB ] [ VIRT MEM : 38.337444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4347.477061 s ] [ CPU TIME: 248840.901250 s ] <<<<< .. + +* Number of generators 1310661 + +.. >>>>> [ RES MEM : 15.411854 GB ] [ VIRT MEM : 38.337444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4347.480442 s ] [ CPU TIME: 248841.144383 s ] <<<<< .. + +* Number of selectors 1310661 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.4233506812578 + +.. >>>>> [ RES MEM : 15.616676 GB ] [ VIRT MEM : 38.513733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4351.204789 s ] [ CPU TIME: 248905.270615 s ] <<<<< .. + +* Number of generators 1310661 + +.. >>>>> [ RES MEM : 15.616676 GB ] [ VIRT MEM : 38.513733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4351.207995 s ] [ CPU TIME: 248905.273754 s ] <<<<< .. + +* Number of selectors 1310661 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1598466 +* Number of fragmented tasks 20976 +* Number of threads for PT2 72 +* Memory (Gb) 14.20631230425090 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5246570210 0.309E-03 0.8055646417 0.0130368474 311.1986 + 4 -263.5238786462 0.789E-03 0.8002303751 0.0129195749 399.6466 + 6 -263.5238261825 0.411E-03 0.8016844508 0.0128908699 420.7896 + 7 -263.5234107808 0.544E-03 0.7996670360 0.0128179287 434.1286 + 8 -263.5236934976 0.606E-03 0.8027248683 0.0128437129 539.1344 + 9 -263.5234599581 0.584E-03 0.8012217751 0.0128097175 591.3713 + 14 -263.5234011519 0.589E-03 0.8009583757 0.0127988850 656.3233 + 15 -263.5236981813 0.626E-03 0.8035149186 0.0128346905 692.0417 + 16 -263.5235939144 0.594E-03 0.8027612039 0.0128207459 695.1712 + 17 -263.5237885212 0.591E-03 0.8041139171 0.0128476346 745.1656 + 20 -263.5235576012 0.524E-03 0.8018134997 0.0128238823 800.1476 + 23 -263.5237402519 0.565E-03 0.8036776022 0.0128421537 818.3079 + 24 -263.5237860892 0.543E-03 0.8048246316 0.0128373040 832.1251 + 25 -263.5237751969 0.520E-03 0.8050908339 0.0128312816 858.9927 + 26 -263.5239981185 0.493E-03 0.8077724228 0.0128480075 890.2091 + 27 -263.5241291287 0.493E-03 0.8089573857 0.0128623097 903.7790 + 28 -263.5244509245 0.575E-03 0.8124784319 0.0128905669 975.0485 + 29 -263.5244663777 0.555E-03 0.8121414668 0.0128996559 1008.8442 + 32 -263.5244054600 0.515E-03 0.8107894277 0.0129034952 1056.3566 + 34 -263.5244863191 0.514E-03 0.8113911076 0.0129147490 1096.6297 + 36 -263.5243905300 0.513E-03 0.8105014767 0.0129035725 1108.4116 + 38 -263.5245389038 0.500E-03 0.8113079466 0.0129286778 1113.6176 + 39 -263.5244498718 0.468E-03 0.8103437001 0.0129205367 1153.1247 + 41 -263.5243926216 0.447E-03 0.8100581202 0.0129102441 1207.7216 + 43 -263.5243607308 0.457E-03 0.8095909679 0.0129093521 1225.2709 + 45 -263.5243498704 0.438E-03 0.8094604915 0.0129086616 1244.1017 + 46 -263.5243728290 0.417E-03 0.8099340337 0.0129071984 1296.8357 + 48 -263.5244176106 0.429E-03 0.8095974427 0.0129228489 1313.3136 + 49 -263.5244123013 0.420E-03 0.8094149901 0.0129240795 1333.4880 + 50 -263.5244598172 0.414E-03 0.8097013445 0.0129316067 1360.1334 + 51 -263.5245102539 0.409E-03 0.8102540388 0.0129360799 1381.6605 + 53 -263.5245203055 0.394E-03 0.8103936500 0.0129366977 1399.7895 + 55 -263.5247656292 0.385E-03 0.8121047234 0.0129725284 1461.1386 + 62 -263.5248105372 0.351E-03 0.8132535449 0.0129666081 1492.2336 + 63 -263.5248841939 0.354E-03 0.8137112434 0.0129778859 1532.1038 + 68 -263.5248812554 0.327E-03 0.8134812474 0.0129809507 1550.6137 + 69 -263.5248246078 0.327E-03 0.8131036988 0.0129730833 1627.0884 + 75 -263.5249694990 0.310E-03 0.8144728191 0.0129889235 1647.4747 + 76 -263.5249561144 0.306E-03 0.8144822995 0.0129853121 1670.7640 + 78 -263.5250034181 0.303E-03 0.8147190821 0.0129930373 1691.1267 + 80 -263.5249707152 0.297E-03 0.8145218852 0.0129874815 1757.4877 + 85 -263.5249396969 0.285E-03 0.8141451385 0.0129859730 1774.3836 + 86 -263.5249555383 0.282E-03 0.8141848652 0.0129894131 1777.8988 + 87 -263.5249808298 0.280E-03 0.8143634406 0.0129931572 1795.9763 + 91 -263.5249055208 0.269E-03 0.8138663184 0.0129819049 1854.8316 + 92 -263.5249648045 0.272E-03 0.8144246945 0.0129883376 1896.1080 + 97 -263.5249498248 0.259E-03 0.8141383293 0.0129888935 1915.1547 + 103 -263.5248548322 0.241E-03 0.8133659157 0.0129765212 1941.6406 + 104 -263.5248365336 0.239E-03 0.8131792763 0.0129746833 1990.5120 + 105 -263.5248558577 0.242E-03 0.8132558501 0.0129782517 1992.6626 + 107 -263.5248701976 0.237E-03 0.8133131887 0.0129807036 1999.0174 + 111 -263.5248011552 0.232E-03 0.8129077065 0.0129693589 2052.5517 + 114 -263.5247543922 0.229E-03 0.8125285195 0.0129638345 2092.7176 + 118 -263.5247402988 0.217E-03 0.8123789939 0.0129628458 2112.7186 + 124 -263.5247112692 0.211E-03 0.8120784397 0.0129601170 2124.3586 + 125 -263.5247282681 0.210E-03 0.8121618933 0.0129631434 2127.4570 + 126 -263.5247302799 0.208E-03 0.8122284246 0.0129626281 2155.4778 + 127 -263.5247542603 0.208E-03 0.8124437915 0.0129653162 2175.8577 + 128 -263.5246399640 0.202E-03 0.8111912524 0.0129557874 2191.6539 + 129 -263.5246100067 0.203E-03 0.8109401843 0.0129522003 2207.4502 + 132 -263.5246057249 0.199E-03 0.8108318416 0.0129524642 2231.3196 + 135 -263.5246108022 0.195E-03 0.8108878128 0.0129529041 2238.8366 + 136 -263.5246203926 0.194E-03 0.8110162187 0.0129534009 2252.6085 + 137 -263.5246355770 0.193E-03 0.8111552259 0.0129551375 2258.1286 + 139 -263.5245222665 0.180E-03 0.8100156794 0.0129438764 2298.9703 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.245422 GB ] [ VIRT MEM : 39.553074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6666.538474 s ] [ CPU TIME: 411983.997228 s ] <<<<< .. + +* Number of generators 1310661 + +.. >>>>> [ RES MEM : 17.245422 GB ] [ VIRT MEM : 39.553074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6666.541525 s ] [ CPU TIME: 411984.000212 s ] <<<<< .. + +* Number of selectors 1310661 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8781839762708566 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42335068 +# PT2 -0.10121474 0.00018367 +# rPT2 -0.09992089 0.00018132 +# +# E+PT2 -263.52456542 0.00018367 +# E+rPT2 -263.52327157 0.00018132 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 1.380236037446556E-003 + E = -263.423350681258 + Variance = 0.810405492590267 + PT norm = 0.113792623220921 + PT2 = -0.101214739325812 + rPT2 = -9.992088762312985E-002 + E+PT2 = -263.524565420584 +/- 1.836695963286003E-004 + E+rPT2 = -263.523271568881 +/- 1.813217048898282E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1032.08743633206 + Vee = 296.485784951514 + Vecp = 0.000000000000000E+000 + T = 263.096256430333 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1034 -263.58502249 + -0.1087 -263.60911577 + -0.1193 -263.60566158 + -0.1361 -263.60219685 + -0.1599 -263.59913135 + -0.1905 -263.59445556 + -0.2271 -263.58943304 + =========== =================== + +* Number of unique beta determinants 369330 +* Number of unique alpha determinants 373286 + +.. >>>>> [ RES MEM : 16.727177 GB ] [ VIRT MEM : 39.142834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6901.688463 s ] [ CPU TIME: 427417.043642 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 72 +* Memory(Gb) 4.579431857913733 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4233506824 0.001380 0.326E-03 + 2 -263.4257521558 0.001679 0.182E-04 + 3 -263.4258168109 0.001719 0.425E-05 + 4 -263.4258241981 0.001723 0.567E-06 + 5 -263.4258258226 0.001718 0.496E-07 + 6 -263.4258260936 0.001718 0.781E-08 + 7 -263.4258261355 0.001718 0.149E-08 + 8 -263.4258261438 0.001718 0.344E-09 + 9 -263.4258261457 0.001718 0.799E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.209610 GB ] [ VIRT MEM : 42.215637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8888.089060 s ] [ CPU TIME: 561394.020677 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.866116 GB ] [ VIRT MEM : 39.284473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8888.329453 s ] [ CPU TIME: 561400.695978 s ] <<<<< .. + +* Energy of state 1 -263.4258261457290 +* S^2 of state 1 0.1718245895189047E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.865318 GB ] [ VIRT MEM : 38.031410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8923.286993 s ] [ CPU TIME: 561874.929707 s ] <<<<< .. + +* Number of generators 2621260 + +.. >>>>> [ RES MEM : 15.865318 GB ] [ VIRT MEM : 38.031410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8923.293274 s ] [ CPU TIME: 561875.381194 s ] <<<<< .. + +* Number of selectors 2621260 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.4258261457290 + +.. >>>>> [ RES MEM : 16.267147 GB ] [ VIRT MEM : 38.376957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8927.809966 s ] [ CPU TIME: 561977.047755 s ] <<<<< .. + +* Number of generators 2621260 + +.. >>>>> [ RES MEM : 16.267147 GB ] [ VIRT MEM : 38.376957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8927.815909 s ] [ CPU TIME: 561977.053623 s ] <<<<< .. + +* Number of selectors 2621260 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 3102188 +* Number of fragmented tasks 21375 +* Number of threads for PT2 72 +* Memory (Gb) 28.40678098872304 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5255092651 0.207E-02 0.8062862630 0.0126388680 526.2591 + 4 -263.5243969671 0.190E-02 0.7947706493 0.0125294705 672.4140 + 5 -263.5246906197 0.149E-02 0.7984864427 0.0125420183 707.4992 + 6 -263.5249016518 0.122E-02 0.8013874635 0.0125510293 830.2270 + 7 -263.5240200412 0.137E-02 0.7922492521 0.0124640894 913.1633 + 8 -263.5240351418 0.118E-02 0.7906394775 0.0124938094 1069.4271 + 9 -263.5242212380 0.992E-03 0.7930157860 0.0125035360 1073.2080 + 10 -263.5240151951 0.858E-03 0.7918518997 0.0124679002 1084.5401 + 11 -263.5237995262 0.805E-03 0.7899310875 0.0124416355 1091.3875 + 12 -263.5239566921 0.750E-03 0.7903192479 0.0124718183 1231.0340 + 13 -263.5242471762 0.676E-03 0.7927396907 0.0125092325 1234.1620 + 14 -263.5242838615 0.626E-03 0.7932512001 0.0125100419 1306.9249 + 16 -263.5247128441 0.645E-03 0.7980721177 0.0125467304 1351.2714 + 17 -263.5245464738 0.629E-03 0.7965880246 0.0125258661 1445.0931 + 18 -263.5244249825 0.588E-03 0.7947371432 0.0125247585 1496.2991 + 19 -263.5244785582 0.558E-03 0.7946574952 0.0125388108 1568.9430 + 20 -263.5246137736 0.546E-03 0.7948421976 0.0125699863 1597.8528 + 23 -263.5245590388 0.493E-03 0.7932588748 0.0125788633 1654.9512 + 24 -263.5244795380 0.479E-03 0.7928561456 0.0125646429 1749.0130 + 27 -263.5249079834 0.494E-03 0.7966913039 0.0126144309 1892.7430 + 28 -263.5248496397 0.479E-03 0.7958668160 0.0126112031 1903.9292 + 29 -263.5249982992 0.475E-03 0.7967938608 0.0126331918 2000.2670 + 30 -263.5252216282 0.511E-03 0.7988682715 0.0126597615 2060.8974 + 32 -263.5255378622 0.541E-03 0.8014825503 0.0127001238 2161.0800 + 34 -263.5256998505 0.517E-03 0.8023769145 0.0127278118 2221.8669 + 35 -263.5257565584 0.504E-03 0.8026397359 0.0127369993 2263.1740 + 36 -263.5256539216 0.501E-03 0.8016569496 0.0127259993 2308.9150 + 37 -263.5256669090 0.487E-03 0.8015927998 0.0127294935 2328.3990 + 38 -263.5256880610 0.475E-03 0.8020347576 0.0127280402 2346.4610 + 39 -263.5257761055 0.471E-03 0.8028974888 0.0127374135 2373.3230 + 40 -263.5256949319 0.406E-03 0.8023243253 0.0127253548 2468.5150 + 41 -263.5256022773 0.407E-03 0.8016192051 0.0127124258 2494.2710 + 42 -263.5255156104 0.407E-03 0.8008611901 0.0127019539 2535.8660 + 43 -263.5256190055 0.418E-03 0.8016408732 0.0127169820 2576.3800 + 44 -263.5256703294 0.412E-03 0.8018958115 0.0127252191 2613.8630 + 47 -263.5258997481 0.405E-03 0.8042304762 0.0127474902 2727.8010 + 49 -263.5258760433 0.397E-03 0.8037645946 0.0127488908 2771.9870 + 51 -263.5258231685 0.384E-03 0.8029816296 0.0127472175 2861.6210 + 54 -263.5257741024 0.377E-03 0.8020936832 0.0127480154 2922.9440 + 55 -263.5258367789 0.376E-03 0.8026559008 0.0127550766 2940.4865 + 58 -263.5256940170 0.366E-03 0.8015460324 0.0127360502 2966.8689 + 59 -263.5256197133 0.368E-03 0.8009328914 0.0127265646 3002.8799 + 61 -263.5254308435 0.327E-03 0.7989069700 0.0127094449 3097.8560 + 64 -263.5255130178 0.318E-03 0.7997278420 0.0127182616 3152.8500 + 69 -263.5254905737 0.280E-03 0.7995577316 0.0127150356 3279.5490 + 74 -263.5254896088 0.270E-03 0.7995957289 0.0127139433 3374.0887 + 76 -263.5255452624 0.267E-03 0.8003040668 0.0127178475 3380.6061 + 77 -263.5255389288 0.256E-03 0.8007409597 0.0127101100 3445.3010 + 80 -263.5255442145 0.249E-03 0.8009048227 0.0127088983 3567.6660 + 86 -263.5255282315 0.247E-03 0.8009374500 0.0127048900 3682.8370 + 87 -263.5255082990 0.245E-03 0.8006997417 0.0127033112 3719.9400 + 91 -263.5255320488 0.243E-03 0.8008272973 0.0127077776 3776.5161 + 93 -263.5255000783 0.239E-03 0.8006395377 0.0127024214 3836.8010 + 94 -263.5255272335 0.238E-03 0.8009439178 0.0127048170 3846.5410 + 95 -263.5255201253 0.235E-03 0.8009175253 0.0127034337 3863.0340 + 100 -263.5254198113 0.221E-03 0.7999373754 0.0126925898 3915.0618 + 101 -263.5254014226 0.219E-03 0.7997679803 0.0126905732 3972.8932 + 103 -263.5253594842 0.217E-03 0.7994187012 0.0126853028 4049.4410 + 108 -263.5253412023 0.209E-03 0.7993293368 0.0126822047 4093.2710 + 112 -263.5253968404 0.202E-03 0.7998792383 0.0126877333 4117.0190 + 113 -263.5254212683 0.202E-03 0.8000636688 0.0126908781 4206.7836 + 114 -263.5254362508 0.201E-03 0.8001599671 0.0126930516 4263.0930 + 117 -263.5254206556 0.196E-03 0.8000411400 0.0126907756 4288.7562 + 118 -263.5254265726 0.194E-03 0.8000592044 0.0126920285 4313.4044 + 119 -263.5254036480 0.194E-03 0.7998305074 0.0126895985 4336.4569 + 120 -263.5254361028 0.201E-03 0.8000040002 0.0126948439 4349.2632 + 121 -263.5254658915 0.201E-03 0.8003817870 0.0126969560 4350.3288 + 125 -263.5254766939 0.199E-03 0.8004424150 0.0126985013 4371.8325 + 126 -263.5254788168 0.198E-03 0.8005388659 0.0126976770 4381.3669 + 128 -263.5254599327 0.196E-03 0.8003788810 0.0126954558 4397.9611 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.049988 GB ] [ VIRT MEM : 39.804310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13347.912121 s ] [ CPU TIME: 877485.939413 s ] <<<<< .. + +* Number of generators 2621260 + +.. >>>>> [ RES MEM : 18.049988 GB ] [ VIRT MEM : 39.804310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13347.918209 s ] [ CPU TIME: 877485.945430 s ] <<<<< .. + +* Number of selectors 2621260 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8801939186982808 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42582615 +# PT2 -0.09963379 0.00019562 +# rPT2 -0.09838475 0.00019317 +# +# E+PT2 -263.52545993 0.00019562 +# E+rPT2 -263.52421089 0.00019317 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 1.718245895189047E-003 + E = -263.425826145729 + Variance = 0.800378880976203 + PT norm = 0.112674113413384 + PT2 = -9.963378701900075E-002 + rPT2 = -9.838474779863392E-002 + E+PT2 = -263.525459932748 +/- 1.956174659640609E-004 + E+rPT2 = -263.524210893528 +/- 1.931651463796282E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1032.08305433240 + Vee = 296.476801481198 + Vecp = 0.000000000000000E+000 + T = 263.098382436520 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0999 -263.58437157 + -0.1034 -263.58485178 + -0.1087 -263.60420738 + -0.1193 -263.60408620 + -0.1361 -263.60177568 + -0.1599 -263.59916575 + -0.1905 -263.59487869 + =========== =================== + +* Number of unique beta determinants 671734 +* Number of unique alpha determinants 669155 + +.. >>>>> [ RES MEM : 17.538177 GB ] [ VIRT MEM : 39.773327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13854.394182 s ] [ CPU TIME: 911226.650383 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 72 +* Memory(Gb) 8.937656071037054 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4258261467 0.001718 0.271E-03 + 2 -263.4280829745 0.002201 0.152E-04 + 3 -263.4281326009 0.002244 0.370E-05 + 4 -263.4281378972 0.002251 0.203E-06 + 5 -263.4281386679 0.002250 0.196E-07 + 6 -263.4281387911 0.002250 0.434E-08 + 7 -263.4281388171 0.002250 0.101E-08 + 8 -263.4281388233 0.002250 0.249E-09 + 9 -263.4281388248 0.002250 0.613E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 22.811066 GB ] [ VIRT MEM : 46.226021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18223.194178 s ] [ CPU TIME: 1205260.002572 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.967407 GB ] [ VIRT MEM : 40.208427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18223.686856 s ] [ CPU TIME: 1205266.779241 s ] <<<<< .. + +* Energy of state 1 -263.4281388247769 +* S^2 of state 1 0.2250059215490203E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.013405 GB ] [ VIRT MEM : 38.544090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18294.595865 s ] [ CPU TIME: 1206166.213954 s ] <<<<< .. + +* Number of generators 5242193 + +.. >>>>> [ RES MEM : 17.013405 GB ] [ VIRT MEM : 38.544090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18294.607569 s ] [ CPU TIME: 1206167.054964 s ] <<<<< .. + +* Number of selectors 5242193 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.4281388247769 + +.. >>>>> [ RES MEM : 17.765545 GB ] [ VIRT MEM : 39.178368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18300.510969 s ] [ CPU TIME: 1206351.658446 s ] <<<<< .. + +* Number of generators 5242193 + +.. >>>>> [ RES MEM : 17.765545 GB ] [ VIRT MEM : 39.178368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18300.522108 s ] [ CPU TIME: 1206351.669501 s ] <<<<< .. + +* Number of selectors 5242193 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 6024001 +* Number of fragmented tasks 21612 +* Number of threads for PT2 72 +* Memory (Gb) 33.15244084265083 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5276322720 0.175E-02 0.7977083568 0.0127182895 1082.6236 + 4 -263.5267731122 0.153E-02 0.7886747995 0.0126314984 1314.9846 + 5 -263.5267319286 0.117E-02 0.7909680309 0.0125841584 1425.6605 + 6 -263.5254102426 0.166E-02 0.7814688777 0.0123931658 1660.4357 + 7 -263.5250577718 0.144E-02 0.7785745310 0.0123457829 1862.2037 + 8 -263.5257791518 0.145E-02 0.7841878901 0.0124508658 1945.3136 + 9 -263.5260302719 0.132E-02 0.7869806937 0.0124739151 2014.0284 + 10 -263.5258543594 0.111E-02 0.7854466568 0.0124526253 2197.7149 + 11 -263.5256759730 0.101E-02 0.7832669120 0.0124386838 2329.9966 + 12 -263.5258343212 0.938E-03 0.7844013457 0.0124602180 2363.0347 + 13 -263.5258998120 0.864E-03 0.7846390817 0.0124726284 2449.8781 + 14 -263.5260076439 0.806E-03 0.7859330753 0.0124780693 2661.1987 + 15 -263.5258570345 0.758E-03 0.7846242291 0.0124590899 2703.9419 + 17 -263.5257305611 0.685E-03 0.7833859854 0.0124445778 2783.3186 + 18 -263.5256524685 0.650E-03 0.7829329111 0.0124319435 2829.9936 + 19 -263.5258168468 0.614E-03 0.7846074080 0.0124474677 3126.7402 + 20 -263.5258795840 0.586E-03 0.7852351548 0.0124538794 3185.2576 + 22 -263.5259250413 0.532E-03 0.7859218166 0.0124565591 3461.3246 + 24 -263.5258272886 0.497E-03 0.7853324212 0.0124401473 3571.2969 + 25 -263.5258349144 0.473E-03 0.7857151144 0.0124356269 3595.8441 + 27 -263.5261619263 0.539E-03 0.7880757288 0.0124806329 3762.2015 + 28 -263.5261502796 0.519E-03 0.7880815743 0.0124770561 3944.0855 + 29 -263.5263376229 0.535E-03 0.7897954390 0.0124979784 4060.6166 + 30 -263.5263483490 0.517E-03 0.7897160052 0.0125013261 4124.3486 + 31 -263.5263786810 0.485E-03 0.7899407486 0.0125058957 4218.3738 + 32 -263.5262814657 0.480E-03 0.7892614826 0.0124918742 4467.7438 + 34 -263.5263166979 0.466E-03 0.7895114620 0.0124963106 4547.1836 + 35 -263.5263359895 0.453E-03 0.7901675528 0.0124919040 4618.9735 + 36 -263.5263744170 0.442E-03 0.7903687303 0.0124976678 4710.5395 + 37 -263.5262210374 0.449E-03 0.7890452647 0.0124790435 4850.6508 + 39 -263.5263325616 0.433E-03 0.7897911242 0.0124958149 4967.6717 + 41 -263.5265592756 0.442E-03 0.7917371770 0.0125246411 5071.4115 + 42 -263.5264331465 0.420E-03 0.7907978903 0.0125077759 5110.3326 + 43 -263.5264358769 0.410E-03 0.7910988181 0.0125041183 5238.6623 + 45 -263.5264137747 0.399E-03 0.7906301367 0.0125050220 5360.4985 + 46 -263.5264903373 0.397E-03 0.7912586791 0.0125152366 5388.2305 + 47 -263.5264705911 0.396E-03 0.7910237502 0.0125136305 5565.1836 + 48 -263.5264543982 0.388E-03 0.7906694230 0.0125146208 5590.5796 + 49 -263.5264143687 0.382E-03 0.7901966467 0.0125111872 5606.1176 + 50 -263.5264318307 0.372E-03 0.7901610546 0.0125160799 5733.0326 + 52 -263.5263793572 0.362E-03 0.7899087142 0.0125063278 5748.8686 + 53 -263.5263131350 0.361E-03 0.7893716204 0.0124980696 5829.8335 + 54 -263.5264077888 0.325E-03 0.7900694471 0.0125114059 6032.2446 + 56 -263.5263168452 0.321E-03 0.7892562412 0.0125006714 6075.0876 + 58 -263.5262971210 0.291E-03 0.7892705565 0.0124957706 6176.5175 + 60 -263.5263139671 0.282E-03 0.7893391276 0.0124987951 6189.7629 + 62 -263.5263198734 0.280E-03 0.7896108209 0.0124965187 6358.5416 + 63 -263.5263509822 0.278E-03 0.7898188154 0.0125009592 6388.4766 + 67 -263.5263296954 0.263E-03 0.7897391038 0.0124977376 6578.8956 + 71 -263.5263402406 0.251E-03 0.7899485775 0.0124975956 6618.6905 + 73 -263.5263834750 0.229E-03 0.7906522443 0.0124976681 6655.7196 + 74 -263.5263838388 0.226E-03 0.7906660629 0.0124974877 6840.3386 + 76 -263.5263662330 0.221E-03 0.7905558782 0.0124945975 6952.1516 + 79 -263.5262790284 0.221E-03 0.7898156388 0.0124836792 6994.0059 + 80 -263.5262108884 0.216E-03 0.7894394707 0.0124725118 6999.8486 + 81 -263.5262100330 0.213E-03 0.7893487370 0.0124738046 7114.4616 + 82 -263.5262490433 0.214E-03 0.7896073239 0.0124794923 7233.6425 + 84 -263.5263095286 0.214E-03 0.7902402270 0.0124853504 7287.0206 + 85 -263.5263395307 0.213E-03 0.7907163074 0.0124860001 7339.1346 + 86 -263.5263933817 0.217E-03 0.7910499845 0.0124941963 7409.1646 + 87 -263.5264180496 0.216E-03 0.7910805432 0.0124996011 7458.6136 + 90 -263.5264170074 0.198E-03 0.7907352494 0.0125042302 7514.8305 + 91 -263.5264251487 0.196E-03 0.7907418431 0.0125062298 7545.0206 + 92 -263.5264274888 0.194E-03 0.7908114612 0.0125058728 7580.7998 + 94 -263.5263965596 0.193E-03 0.7905420884 0.0125021897 7679.7565 + 98 -263.5264348853 0.191E-03 0.7908756369 0.0125067243 7752.9609 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 20.176762 GB ] [ VIRT MEM : 41.301018 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26082.818990 s ] [ CPU TIME: 1762601.344926 s ] <<<<< .. + +* Number of generators 5242193 + +.. >>>>> [ RES MEM : 20.176762 GB ] [ VIRT MEM : 41.301018 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26082.830625 s ] [ CPU TIME: 1762601.356476 s ] <<<<< .. + +* Number of selectors 5242193 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8819256491548910 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42813882 +# PT2 -0.09829606 0.00019059 +# rPT2 -0.09708188 0.00018823 +# +# E+PT2 -263.52643489 0.00019059 +# E+rPT2 -263.52522071 0.00018823 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 2.250059215490203E-003 + E = -263.428138824777 + Variance = 0.790875636879714 + PT norm = 0.111833466669211 + PT2 = -9.829606048865326E-002 + rPT2 = -9.708188413246310E-002 + E+PT2 = -263.526434885266 +/- 1.905857910386130E-004 + E+rPT2 = -263.525220708909 +/- 1.882316299445212E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1032.08218077285 + Vee = 296.469986289358 + Vecp = 0.000000000000000E+000 + T = 263.102011389764 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0984 -263.60046633 + -0.0999 -263.59161599 + -0.1034 -263.58729412 + -0.1087 -263.60224965 + -0.1193 -263.60323727 + -0.1361 -263.60152560 + -0.1599 -263.59919882 + =========== =================== + +* Number of unique beta determinants 1186559 +* Number of unique alpha determinants 1197835 + +.. >>>>> [ RES MEM : 19.888401 GB ] [ VIRT MEM : 42.078636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27428.518770 s ] [ CPU TIME: 1853930.951752 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 72 +* Memory(Gb) 17.44496507942677 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4281388265 0.002250 0.261E-03 + 2 -263.4304003439 0.002794 0.152E-04 + 3 -263.4304507582 0.002843 0.378E-05 + 4 -263.4304559342 0.002854 0.158E-06 + 5 -263.4304565870 0.002853 0.144E-07 + 6 -263.4304566868 0.002854 0.384E-08 + 7 -263.4304567113 0.002854 0.102E-08 + 8 -263.4304567175 0.002854 0.237E-09 + 9 -263.4304567189 0.002854 0.594E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 30.437035 GB ] [ VIRT MEM : 54.976643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39247.934810 s ] [ CPU TIME: 2658481.843093 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 20.749649 GB ] [ VIRT MEM : 42.943424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39248.918107 s ] [ CPU TIME: 2658488.621930 s ] <<<<< .. + +* Energy of state 1 -263.4304567189150 +* S^2 of state 1 0.2853729347081338E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.138203 GB ] [ VIRT MEM : 39.604786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39389.424452 s ] [ CPU TIME: 2660302.452541 s ] <<<<< .. + +* Number of generators 10483487 + +.. >>>>> [ RES MEM : 19.138203 GB ] [ VIRT MEM : 39.604786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39389.447435 s ] [ CPU TIME: 2660304.103325 s ] <<<<< .. + +* Number of selectors 10483487 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4304567189150 + +.. >>>>> [ RES MEM : 20.705284 GB ] [ VIRT MEM : 40.936169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39399.326544 s ] [ CPU TIME: 2660681.909458 s ] <<<<< .. + +* Number of generators 10483487 + +.. >>>>> [ RES MEM : 20.705284 GB ] [ VIRT MEM : 40.936169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39399.348503 s ] [ CPU TIME: 2660681.931306 s ] <<<<< .. + +* Number of selectors 10483487 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 11644853 +* Number of fragmented tasks 21834 +* Number of threads for PT2 72 +* Memory (Gb) 33.69770281944424 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5306655996 0.116E-02 0.8044326047 0.0127766170 2083.4825 + 4 -263.5294354544 0.155E-02 0.7921965550 0.0126567769 2510.0799 + 5 -263.5289907253 0.128E-02 0.7889563607 0.0125914005 2929.7581 + 6 -263.5294055909 0.113E-02 0.7943435267 0.0126164929 3277.6898 + 7 -263.5286722829 0.123E-02 0.7886425044 0.0125194631 3685.0540 + 8 -263.5284112180 0.109E-02 0.7892873042 0.0124436397 3880.6710 + 9 -263.5281490139 0.966E-03 0.7869597189 0.0124159520 4326.6601 + 10 -263.5279228090 0.858E-03 0.7854782908 0.0123796766 4448.0548 + 11 -263.5275148408 0.880E-03 0.7808693768 0.0123451567 4485.6445 + 12 -263.5275102788 0.801E-03 0.7807208428 0.0123433460 5004.1996 + 13 -263.5274831181 0.736E-03 0.7809993721 0.0123362639 5108.1777 + 14 -263.5273450104 0.695E-03 0.7798684998 0.0123173166 5520.7075 + 15 -263.5272975489 0.647E-03 0.7794561755 0.0123113384 5605.2829 + 16 -263.5270509865 0.654E-03 0.7771235258 0.0122846932 5772.6859 + 18 -263.5269905878 0.580E-03 0.7761624659 0.0122815824 6089.4658 + 19 -263.5271290569 0.581E-03 0.7782111816 0.0122882464 6292.0248 + 20 -263.5271282375 0.550E-03 0.7784133687 0.0122840320 6855.2420 + 22 -263.5270414677 0.505E-03 0.7772096274 0.0122808505 6933.5759 + 24 -263.5269406731 0.467E-03 0.7762851055 0.0122715468 7312.7249 + 27 -263.5274257489 0.534E-03 0.7808068450 0.0123274256 7660.1599 + 28 -263.5272640755 0.540E-03 0.7793792399 0.0123073286 7904.0758 + 29 -263.5271118008 0.543E-03 0.7780106564 0.0122891663 8352.8598 + 30 -263.5273176638 0.541E-03 0.7796708380 0.0123165338 8542.8728 + 32 -263.5273602761 0.517E-03 0.7802675296 0.0123190377 9072.6917 + 33 -263.5273740820 0.499E-03 0.7803510789 0.0123210305 9101.1909 + 34 -263.5274169730 0.485E-03 0.7806291565 0.0123271236 9400.0860 + 35 -263.5274740231 0.475E-03 0.7810511071 0.0123345968 9652.5959 + 37 -263.5274694076 0.449E-03 0.7809384814 0.0123341781 9727.2941 + 40 -263.5275085281 0.417E-03 0.7814782907 0.0123343336 9992.5919 + 41 -263.5274684875 0.416E-03 0.7812031663 0.0123284812 10150.1909 + 42 -263.5274241176 0.409E-03 0.7805635959 0.0123268636 10422.7889 + 43 -263.5274348903 0.399E-03 0.7808532792 0.0123256894 10756.8531 + 45 -263.5274478792 0.400E-03 0.7808082145 0.0123293015 10889.9909 + 47 -263.5275183707 0.420E-03 0.7814846124 0.0123368322 11245.3548 + 49 -263.5275785093 0.405E-03 0.7819294678 0.0123448574 11405.6189 + 50 -263.5274977045 0.366E-03 0.7809917684 0.0123385259 11700.2449 + 52 -263.5275624745 0.358E-03 0.7818168136 0.0123423730 11873.1718 + 54 -263.5275600643 0.337E-03 0.7818412564 0.0123421939 12095.6129 + 56 -263.5275658457 0.331E-03 0.7821714842 0.0123393716 12213.8688 + 58 -263.5276264344 0.304E-03 0.7825917506 0.0123486922 12412.9388 + 60 -263.5275703976 0.297E-03 0.7820216148 0.0123430078 12535.4619 + 63 -263.5275954076 0.292E-03 0.7821944814 0.0123470743 12816.6569 + 64 -263.5276145986 0.288E-03 0.7825503438 0.0123473014 12871.9009 + 67 -263.5275828861 0.280E-03 0.7820206194 0.0123466560 13022.9327 + 70 -263.5276068774 0.273E-03 0.7824194047 0.0123467624 13211.2688 + 71 -263.5276204433 0.270E-03 0.7826046313 0.0123476447 13459.8929 + 74 -263.5276948169 0.265E-03 0.7830629084 0.0123585724 13548.8489 + 75 -263.5276502501 0.252E-03 0.7827004916 0.0123530052 13794.4218 + 79 -263.5275545582 0.247E-03 0.7820599082 0.0123394467 13905.6178 + 80 -263.5275104260 0.248E-03 0.7816399302 0.0123345864 14055.1869 + 81 -263.5275617781 0.251E-03 0.7821593024 0.0123394623 14141.7178 + 83 -263.5275056350 0.240E-03 0.7815578838 0.0123345737 14378.2968 + 86 -263.5275681737 0.250E-03 0.7822996917 0.0123393035 14464.9828 + 87 -263.5275894734 0.248E-03 0.7825277106 0.0123412141 14484.8121 + 88 -263.5276048650 0.246E-03 0.7826688741 0.0123427678 14696.6769 + 90 -263.5276085839 0.233E-03 0.7827327162 0.0123429060 14917.8499 + 91 -263.5276021676 0.231E-03 0.7827679405 0.0123409843 15002.4139 + 93 -263.5275243224 0.233E-03 0.7821443013 0.0123310308 15129.6978 + 96 -263.5275705971 0.230E-03 0.7825596229 0.0123363243 15447.0497 + 100 -263.5275947027 0.227E-03 0.7825407364 0.0123422559 15675.0520 + 104 -263.5275525771 0.223E-03 0.7820342731 0.0123393140 15699.7749 + 105 -263.5275436191 0.221E-03 0.7819086584 0.0123389249 15788.2238 + 106 -263.5275215496 0.220E-03 0.7817155025 0.0123362940 15995.2818 + 108 -263.5275366524 0.217E-03 0.7818967428 0.0123375802 16018.9199 + 109 -263.5275309279 0.215E-03 0.7818634201 0.0123365650 16056.8499 + 110 -263.5274966880 0.212E-03 0.7814260398 0.0123349428 16197.0360 + 112 -263.5274566718 0.210E-03 0.7810205579 0.0123308231 16295.1478 + 114 -263.5274642357 0.209E-03 0.7810914837 0.0123314063 16352.6018 + 115 -263.5274789981 0.207E-03 0.7811783180 0.0123336692 16572.0860 + 118 -263.5275122527 0.204E-03 0.7816359395 0.0123355790 16665.4999 + 120 -263.5275785735 0.199E-03 0.7820479982 0.0123457648 16678.1168 + 121 -263.5275646078 0.197E-03 0.7819089826 0.0123441502 16700.7468 + 122 -263.5275889598 0.197E-03 0.7821098840 0.0123473810 16748.9468 + 123 -263.5275889924 0.196E-03 0.7820803618 0.0123476560 16882.1888 + 124 -263.5275958923 0.194E-03 0.7821330070 0.0123485021 16994.0477 + 125 -263.5275752837 0.194E-03 0.7819028143 0.0123466839 17027.2667 + 126 -263.5275353051 0.196E-03 0.7815600790 0.0123417997 17121.1664 + 127 -263.5275289689 0.195E-03 0.7815479343 0.0123404585 17130.8866 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.726833 GB ] [ VIRT MEM : 42.618336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56577.891280 s ] [ CPU TIME: 3888675.137774 s ] <<<<< .. + +* Number of generators 10483487 + +.. >>>>> [ RES MEM : 22.726833 GB ] [ VIRT MEM : 42.618336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56577.913204 s ] [ CPU TIME: 3888675.159585 s ] <<<<< .. + +* Number of selectors 10483487 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8835358993592032 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.43045672 +# PT2 -0.09707225 0.00019488 +# rPT2 -0.09588894 0.00019251 +# +# E+PT2 -263.52752897 0.00019488 +# E+rPT2 -263.52634566 0.00019251 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 2.853729347081338E-003 + E = -263.430456718915 + Variance = 0.781547934341082 + PT norm = 0.111087616239235 + PT2 = -9.707225002587287E-002 + rPT2 = -9.588893658508874E-002 + E+PT2 = -263.527528968941 +/- 1.948841660752166E-004 + E+rPT2 = -263.526345655500 +/- 1.925085226441501E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1032.08277460803 + Vee = 296.464002722056 + Vecp = 0.000000000000000E+000 + T = 263.106270898108 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0971 -263.61676869 + -0.0984 -263.60820885 + -0.0999 -263.59904232 + -0.1034 -263.59141033 + -0.1087 -263.60212161 + -0.1193 -263.60308927 + -0.1361 -263.60156370 + =========== =================== + +* Number of unique beta determinants 2049657 +* Number of unique alpha determinants 2050431 + +.. >>>>> [ RES MEM : 24.273064 GB ] [ VIRT MEM : 45.972958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60971.733932 s ] [ CPU TIME: 4186674.245256 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 72 +* Memory(Gb) 33.86991599202156 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4304567196 0.002854 0.360E-03 + 2 -263.4335950924 0.003628 0.261E-04 + 3 -263.4336705078 0.003699 0.608E-05 + 4 -263.4336794040 0.003716 0.254E-06 + 5 -263.4336805427 0.003716 0.292E-07 + 6 -263.4336807500 0.003716 0.871E-08 + 7 -263.4336808068 0.003717 0.231E-08 + 8 -263.4336808210 0.003717 0.528E-09 + 9 -263.4336808243 0.003717 0.133E-09 + 10 -263.4336808250 0.003716 0.301E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 44.536343 GB ] [ VIRT MEM : 69.980267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104338.286944 s ] [ CPU TIME: 7128410.003468 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.067699 GB ] [ VIRT MEM : 45.759056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104340.478459 s ] [ CPU TIME: 7128417.824308 s ] <<<<< .. + +* Energy of state 1 -263.4336808250047 +* S^2 of state 1 0.3716492668665825E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.001629 GB ] [ VIRT MEM : 41.583736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104616.699796 s ] [ CPU TIME: 7131737.582945 s ] <<<<< .. + +* Number of generators 20966548 + +.. >>>>> [ RES MEM : 23.001629 GB ] [ VIRT MEM : 41.583736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104616.745337 s ] [ CPU TIME: 7131740.855317 s ] <<<<< .. + +* Number of selectors 20966548 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4336808250047 + +.. >>>>> [ RES MEM : 26.125797 GB ] [ VIRT MEM : 44.239998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104633.393291 s ] [ CPU TIME: 7132405.855222 s ] <<<<< .. + +* Number of generators 20966548 + +.. >>>>> [ RES MEM : 26.125797 GB ] [ VIRT MEM : 44.239998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104633.436734 s ] [ CPU TIME: 7132405.898502 s ] <<<<< .. + +* Number of selectors 20966548 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 22126646 +* Number of fragmented tasks 22029 +* Number of threads for PT2 72 +* Memory (Gb) 34.76286409780383 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5280841250 0.197E-02 0.7653411062 0.0119243036 2961.6703 + 4 -263.5272195209 0.181E-02 0.7597172289 0.0117895773 3954.2050 + 5 -263.5277219234 0.147E-02 0.7629348751 0.0118651086 4582.4529 + 6 -263.5282978904 0.133E-02 0.7671877312 0.0119443117 4903.2071 + 7 -263.5284053428 0.111E-02 0.7672276805 0.0119681171 5763.2734 + 8 -263.5285913462 0.977E-03 0.7678683988 0.0120132398 6061.6899 + 9 -263.5283330330 0.103E-02 0.7643033031 0.0120012614 6670.5425 + 10 -263.5278451666 0.103E-02 0.7591175634 0.0119558881 6754.9190 + 11 -263.5278733999 0.934E-03 0.7596471838 0.0119546986 7093.5129 + 12 -263.5280667013 0.873E-03 0.7612163577 0.0119809155 7445.1384 + 13 -263.5281533807 0.742E-03 0.7615725228 0.0119982898 8009.1008 + 14 -263.5284392871 0.745E-03 0.7627505356 0.0120510679 8242.9469 + 15 -263.5286046140 0.713E-03 0.7631374622 0.0120850969 8612.0349 + 16 -263.5283997427 0.698E-03 0.7610571594 0.0120656611 8924.7640 + 18 -263.5287606398 0.636E-03 0.7639021762 0.0121127505 9252.1491 + 19 -263.5287204572 0.602E-03 0.7647291695 0.0120930752 9689.0887 + 20 -263.5285799018 0.588E-03 0.7633868601 0.0120796467 10412.3380 + 21 -263.5287169182 0.576E-03 0.7645410946 0.0120966515 10461.2221 + 22 -263.5288956804 0.578E-03 0.7663624324 0.0121153576 10580.5569 + 23 -263.5288182042 0.583E-03 0.7655517780 0.0121074422 10976.0521 + 24 -263.5288220213 0.558E-03 0.7657665599 0.0121043434 11061.4830 + 25 -263.5288251735 0.535E-03 0.7652806128 0.0121124186 11213.7841 + 26 -263.5287918561 0.515E-03 0.7651201148 0.0121051853 11350.9479 + 27 -263.5290143198 0.544E-03 0.7674397120 0.0121248887 11900.5609 + 28 -263.5290310779 0.524E-03 0.7674949288 0.0121278922 12374.6748 + 29 -263.5291202515 0.494E-03 0.7683648734 0.0121370517 12927.4271 + 30 -263.5291081884 0.477E-03 0.7686509694 0.0121298005 13337.2555 + 31 -263.5290524109 0.465E-03 0.7686048848 0.0121169863 13388.5120 + 32 -263.5290668127 0.450E-03 0.7688890661 0.0121166076 14054.1682 + 33 -263.5290409954 0.423E-03 0.7682126528 0.0121201936 14136.1052 + 34 -263.5288804895 0.441E-03 0.7669780252 0.0120997680 14604.9989 + 35 -263.5289147926 0.430E-03 0.7671690962 0.0121052671 15085.7018 + 36 -263.5287931764 0.468E-03 0.7663500841 0.0120866448 15181.9519 + 38 -263.5288669543 0.446E-03 0.7670524331 0.0120947024 15204.2699 + 39 -263.5289441803 0.441E-03 0.7675515579 0.0121060640 15610.8039 + 41 -263.5289259254 0.430E-03 0.7674843268 0.0121011377 15931.1596 + 42 -263.5288475479 0.427E-03 0.7666241078 0.0120943634 16728.8982 + 43 -263.5287896912 0.421E-03 0.7660960151 0.0120875525 17066.6079 + 46 -263.5287475882 0.406E-03 0.7657783453 0.0120812485 17419.3540 + 47 -263.5287775794 0.399E-03 0.7658508182 0.0120873997 17510.2990 + 48 -263.5286842783 0.410E-03 0.7648326154 0.0120798775 18028.7430 + 50 -263.5287473104 0.396E-03 0.7657163738 0.0120823633 18041.9270 + 51 -263.5288495260 0.394E-03 0.7663081454 0.0120991390 18171.9439 + 52 -263.5288328402 0.387E-03 0.7662846710 0.0120952197 18694.5869 + 54 -263.5287582224 0.387E-03 0.7656510883 0.0120860966 18989.1299 + 56 -263.5286391628 0.383E-03 0.7646806044 0.0120717370 19336.1810 + 59 -263.5286085327 0.337E-03 0.7644810308 0.0120667729 19452.5029 + 60 -263.5286426296 0.333E-03 0.7646773704 0.0120719127 19639.0850 + 62 -263.5286451329 0.337E-03 0.7646441268 0.0120728949 19722.0159 + 63 -263.5286654661 0.332E-03 0.7646049694 0.0120780038 19979.5916 + 64 -263.5286310136 0.329E-03 0.7644598270 0.0120718798 20317.3162 + 65 -263.5285628816 0.331E-03 0.7639938222 0.0120621027 20488.4559 + 67 -263.5286708123 0.303E-03 0.7645631636 0.0120799997 20505.6040 + 69 -263.5287035757 0.296E-03 0.7649406822 0.0120827269 20563.3630 + 70 -263.5287559814 0.296E-03 0.7653641110 0.0120891766 20938.1161 + 72 -263.5287810859 0.290E-03 0.7655726456 0.0120929481 21351.0611 + 75 -263.5287870036 0.282E-03 0.7655864410 0.0120941031 21600.5360 + 76 -263.5287792487 0.279E-03 0.7655534615 0.0120929484 21821.6871 + 78 -263.5287588689 0.275E-03 0.7652485433 0.0120918425 21888.5001 + 79 -263.5287769861 0.272E-03 0.7654026336 0.0120944251 22150.1960 + 80 -263.5287716426 0.268E-03 0.7653798985 0.0120932540 22236.4401 + 81 -263.5287233505 0.269E-03 0.7650108354 0.0120868984 22487.4789 + 83 -263.5287762120 0.255E-03 0.7655047117 0.0120928822 22577.0749 + 84 -263.5287856994 0.252E-03 0.7654067049 0.0120964240 22647.8170 + 85 -263.5287929931 0.249E-03 0.7655721305 0.0120960203 22966.8440 + 87 -263.5287620448 0.245E-03 0.7653770521 0.0120912762 23384.7709 + 90 -263.5287769549 0.241E-03 0.7658005697 0.0120891390 23637.0987 + 92 -263.5286644210 0.227E-03 0.7648163868 0.0120760403 23681.0400 + 93 -263.5286554683 0.225E-03 0.7646408258 0.0120763234 23789.5510 + 94 -263.5286739675 0.223E-03 0.7648334459 0.0120778310 24253.0529 + 95 -263.5286993264 0.222E-03 0.7651386264 0.0120795020 24391.0680 + 98 -263.5286855428 0.220E-03 0.7649422538 0.0120787977 24617.8520 + 101 -263.5286917672 0.210E-03 0.7650710158 0.0120779394 24785.4929 + 103 -263.5287087738 0.211E-03 0.7652477585 0.0120795443 24839.9731 + 104 -263.5286914757 0.210E-03 0.7651206809 0.0120771023 25015.5768 + 105 -263.5286981676 0.208E-03 0.7650944521 0.0120789608 25178.5995 + 106 -263.5287203570 0.207E-03 0.7652875169 0.0120816734 25486.7569 + 108 -263.5287126824 0.199E-03 0.7653102048 0.0120792328 25496.2748 + 110 -263.5287084637 0.197E-03 0.7652276012 0.0120796688 25569.8800 + 111 -263.5287300360 0.196E-03 0.7654989807 0.0120811336 25681.5089 + 112 -263.5287195352 0.195E-03 0.7653660454 0.0120803314 25940.4969 + 114 -263.5287152014 0.191E-03 0.7653085112 0.0120799347 26036.4010 + 115 -263.5287403006 0.191E-03 0.7654911008 0.0120833302 26329.0499 + 117 -263.5288077284 0.194E-03 0.7661717734 0.0120903122 26420.4560 + 120 -263.5287738770 0.191E-03 0.7658413501 0.0120865759 26563.9780 + 121 -263.5287897672 0.190E-03 0.7659512842 0.0120888264 26615.2562 + 122 -263.5287655288 0.190E-03 0.7657345462 0.0120859438 26708.7400 + 123 -263.5287679703 0.189E-03 0.7657467780 0.0120862349 26873.1049 + 124 -263.5287369979 0.190E-03 0.7654895627 0.0120824094 26965.3426 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 29.944103 GB ] [ VIRT MEM : 47.789742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131681.867803 s ] [ CPU TIME: 9061667.539661 s ] <<<<< .. + +* Number of generators 20966548 + +.. >>>>> [ RES MEM : 29.944103 GB ] [ VIRT MEM : 47.789742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131681.911312 s ] [ CPU TIME: 9061667.583008 s ] <<<<< .. + +* Number of selectors 20966548 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8860994758035715 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.43368083 +# PT2 -0.09505617 0.00018970 +# rPT2 -0.09392138 0.00018744 +# +# E+PT2 -263.52873700 0.00018970 +# E+rPT2 -263.52760220 0.00018744 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 3.716492668665825E-003 + E = -263.433680825005 + Variance = 0.765489562712641 + PT norm = 0.109920013428349 + PT2 = -9.505617286246561E-002 + rPT2 = -9.392137634653522E-002 + E+PT2 = -263.528736997867 +/- 1.897049725617014E-004 + E+rPT2 = -263.527602201351 +/- 1.874402428189085E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044268954 + Ven = -1032.08424825325 + Vee = 296.456184206890 + Vecp = 0.000000000000000E+000 + T = 263.112338952399 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0959 -263.58758335 + -0.0971 -263.59735318 + -0.0984 -263.59980998 + -0.0999 -263.59730526 + -0.1034 -263.59258879 + -0.1087 -263.60088456 + -0.1193 -263.60241283 + =========== =================== + +* Number of unique beta determinants 3356865 +* Number of unique alpha determinants 3358355 + +.. >>>>> [ RES MEM : 33.080818 GB ] [ VIRT MEM : 53.344631 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148240.782475 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 72 +* Memory(Gb) 65.54622648656368 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -263.4336808255 0.003716 0.607E-03 + 2 -263.4389397454 0.004865 0.639E-04 + 3 -263.4390894870 0.004995 0.126E-04 + 4 -263.4391107098 0.005037 0.605E-06 + 5 -263.4391136043 0.005038 0.898E-07 + 6 -263.4391142104 0.005038 0.253E-07 + 7 -263.4391143715 0.005038 0.651E-08 + 8 -263.4391144130 0.005038 0.168E-08 + 9 -263.4391144233 0.005038 0.430E-09 + 10 -263.4391144258 0.005038 0.976E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 73.644718 GB ] [ VIRT MEM : 101.401844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311795.633323 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 32.707222 GB ] [ VIRT MEM : 52.961884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311799.587871 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -263.4391144257710 +* S^2 of state 1 0.5038138648793020E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 30.682209 GB ] [ VIRT MEM : 45.885063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312360.012105 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41931914 + +.. >>>>> [ RES MEM : 30.682209 GB ] [ VIRT MEM : 45.885063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312360.105900 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41931914 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4391144257710 + +.. >>>>> [ RES MEM : 37.249660 GB ] [ VIRT MEM : 51.514305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312394.838240 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41931914 + +.. >>>>> [ RES MEM : 37.249660 GB ] [ VIRT MEM : 51.514305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312394.928707 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41931914 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 43109207 +* Number of fragmented tasks 22553 +* Number of threads for PT2 72 +* Memory (Gb) 36.89316617988050 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -263.5298422826 0.114E-02 0.7321668278 0.0115275759 5196.3249 + 4 -263.5301431963 0.907E-03 0.7369992782 0.0115229234 6423.8508 + 5 -263.5292906123 0.109E-02 0.7296964289 0.0114107494 7534.1612 + 6 -263.5298768501 0.110E-02 0.7362583661 0.0114623024 8623.9606 + 7 -263.5304178919 0.110E-02 0.7425616285 0.0115052062 9663.4881 + 8 -263.5303302444 0.947E-03 0.7408567550 0.0115077644 10737.2308 + 9 -263.5305062447 0.803E-03 0.7424601316 0.0115283411 11725.0012 + 10 -263.5308375404 0.825E-03 0.7467982382 0.0115506449 12002.4147 + 11 -263.5307959382 0.745E-03 0.7469273836 0.0115418493 12329.2230 + 12 -263.5307675988 0.679E-03 0.7453517549 0.0115565456 13256.0997 + 13 -263.5311367520 0.731E-03 0.7486121323 0.0116021108 13786.6734 + 14 -263.5311604781 0.676E-03 0.7484348217 0.0116090188 14525.3408 + 15 -263.5311298147 0.629E-03 0.7479641522 0.0116075069 15329.7280 + 16 -263.5310426960 0.594E-03 0.7469902729 0.0115978615 15603.1521 + 17 -263.5310625955 0.563E-03 0.7463703683 0.0116107986 15641.3778 + 18 -263.5310791681 0.530E-03 0.7468714307 0.0116073123 16361.9438 + 19 -263.5309212095 0.526E-03 0.7452535290 0.0115912218 17225.2427 + 20 -263.5309903447 0.507E-03 0.7454380086 0.0116052996 18145.2178 + 21 -263.5312398575 0.544E-03 0.7482964410 0.0116257471 18699.4459 + 22 -263.5311866589 0.521E-03 0.7473572261 0.0116260439 18756.9434 + 23 -263.5310763504 0.510E-03 0.7463207287 0.0116136286 19151.9020 + 24 -263.5312908423 0.534E-03 0.7478181449 0.0116431363 19718.5276 + 25 -263.5311726101 0.526E-03 0.7469952169 0.0116261302 19982.3993 + 26 -263.5310923197 0.508E-03 0.7467789356 0.0116086270 20310.9440 + 27 -263.5311062004 0.488E-03 0.7469519636 0.0116094158 21179.1357 + 28 -263.5312369304 0.489E-03 0.7478375799 0.0116278466 21992.4748 + 29 -263.5312775279 0.473E-03 0.7482660309 0.0116314176 22706.4894 + 30 -263.5313479900 0.462E-03 0.7487936295 0.0116405721 23571.0625 + 31 -263.5312718402 0.458E-03 0.7477796320 0.0116377867 23753.9418 + 32 -263.5313702609 0.455E-03 0.7486156950 0.0116494149 24467.1798 + 33 -263.5314301497 0.445E-03 0.7490018720 0.0116580314 24756.1722 + 34 -263.5314739152 0.450E-03 0.7491862364 0.0116674248 25589.9747 + 35 -263.5316691300 0.479E-03 0.7511675005 0.0116869563 26230.5736 + 36 -263.5316777396 0.465E-03 0.7510606614 0.0116903239 26445.0568 + 37 -263.5316129244 0.457E-03 0.7502879845 0.0116854349 26728.1788 + 38 -263.5315522613 0.449E-03 0.7495916862 0.0116801813 26867.5866 + 39 -263.5316703577 0.428E-03 0.7507155130 0.0116933071 27195.5538 + 40 -263.5317351908 0.422E-03 0.7512637472 0.0117017049 27456.0316 + 41 -263.5317501175 0.412E-03 0.7513279387 0.0117046194 28138.6759 + 42 -263.5317166180 0.403E-03 0.7510921925 0.0116997094 28727.2741 + 43 -263.5316152989 0.383E-03 0.7505014350 0.0116828091 29420.6419 + 44 -263.5316948910 0.383E-03 0.7509824541 0.0116951652 29854.8163 + 46 -263.5316651399 0.379E-03 0.7508459834 0.0116910782 30295.6929 + 47 -263.5315831105 0.379E-03 0.7501314014 0.0116810780 30608.8863 + 48 -263.5317922048 0.427E-03 0.7517494437 0.0117088094 30939.6588 + 49 -263.5317565184 0.408E-03 0.7513243175 0.0117057119 31230.6798 + 50 -263.5318615179 0.413E-03 0.7523763832 0.0117169064 31589.0619 + 51 -263.5319747597 0.421E-03 0.7536517021 0.0117263424 31853.3697 + 52 -263.5319352411 0.436E-03 0.7534664810 0.0117196306 32234.6634 + 53 -263.5318885857 0.431E-03 0.7530849748 0.0117136025 32447.0767 + 54 -263.5319424129 0.426E-03 0.7535486848 0.0117200784 32836.9409 + 55 -263.5319540236 0.418E-03 0.7535851704 0.0117223457 33054.6792 + 56 -263.5318963660 0.415E-03 0.7530683928 0.0117152254 33497.1540 + 58 -263.5319318238 0.402E-03 0.7530612243 0.0117236045 33648.9041 + 59 -263.5318897923 0.397E-03 0.7527580325 0.0117181027 33912.3798 + 60 -263.5319012814 0.391E-03 0.7528985409 0.0117189050 33963.2435 + 61 -263.5319558480 0.388E-03 0.7532423294 0.0117272096 34295.0153 + 62 -263.5320005938 0.384E-03 0.7534877596 0.0117342564 34608.6808 diff --git a/pyrazine/cc-pvdz/slurm-504433.out b/pyrazine/cc-pvdz/slurm-504433.out index 6fec46c..eba2f4a 100644 --- a/pyrazine/cc-pvdz/slurm-504433.out +++ b/pyrazine/cc-pvdz/slurm-504433.out @@ -29888,4 +29888,20677 @@ Virtual orbitals after localization : Average : 3.55989302966; Median : 2.96203 ++ qp_run fci pyrazine.localized 0.02 % in 1 seconds 50.00 % in 10 seconds - \ No newline at end of file + 16.67 % in 7 seconds + 9.09 % in 8 seconds + 4.76 % in 7 seconds + 2.44 % in 7 seconds + 1.23 % in 7 seconds + 0.62 % in 7 seconds + 0.31 % in 7 seconds + 0.16 % in 6 seconds + 0.08 % in 7 seconds + 0.04 % in 7 seconds + 0.02 % in 7 seconds +16.38 % in 17 seconds + 0.01 % in 7 seconds + 7.91 % in 17 seconds + 0.00 % in 7 seconds + 3.80 % in 17 seconds + 7.81 % in 27 seconds + 0.00 % in 7 seconds + 1.72 % in 17 seconds + 3.65 % in 27 seconds + 0.00 % in 6 seconds + 0.68 % in 16 seconds + 1.78 % in 26 seconds + 2.88 % in 36 seconds + 3.87 % in 46 seconds + 4.87 % in 56 seconds + 5.93 % in 66 seconds + 6.98 % in 76 seconds + 8.04 % in 86 seconds + 9.01 % in 96 seconds +10.04 % in 106 seconds +11.03 % in 116 seconds +12.03 % in 126 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 6 seconds + 16.67 % in 9 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 7 seconds + 16.67 % in 6 seconds + 0.00 % in 8 seconds + 0.35 % in 18 seconds + 0.76 % in 28 seconds + 1.32 % in 38 seconds + 1.92 % in 48 seconds + 2.44 % in 58 seconds + 2.89 % in 68 seconds + 3.42 % in 78 seconds + 3.91 % in 88 seconds + 4.40 % in 98 seconds + 4.86 % in 108 seconds + 5.41 % in 118 seconds + 5.89 % in 128 seconds + 6.38 % in 138 seconds + 6.79 % in 148 seconds + 7.28 % in 158 seconds + 7.75 % in 168 seconds + 8.15 % in 178 seconds + 8.61 % in 188 seconds + 9.04 % in 198 seconds + 9.46 % in 208 seconds + 9.91 % in 218 seconds +10.35 % in 228 seconds +10.76 % in 238 seconds +10.92 % in 248 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 8 seconds + 10.00 % in 7 seconds + 10.00 % in 11 seconds + 10.00 % in 9 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 7 seconds + 10.00 % in 8 seconds + 0.00 % in 8 seconds + 0.10 % in 18 seconds + 0.39 % in 28 seconds + 0.61 % in 38 seconds + 0.98 % in 52 seconds + 1.29 % in 62 seconds + 1.53 % in 72 seconds + 1.82 % in 82 seconds + 2.12 % in 92 seconds + 2.35 % in 103 seconds + 2.59 % in 113 seconds + 2.84 % in 123 seconds + 3.07 % in 133 seconds + 3.26 % in 143 seconds + 3.53 % in 153 seconds + 3.78 % in 163 seconds + 3.93 % in 173 seconds + 4.12 % in 183 seconds + 4.40 % in 193 seconds + 4.70 % in 203 seconds + 4.88 % in 213 seconds + 5.10 % in 223 seconds + 5.38 % in 233 seconds + 5.55 % in 243 seconds + 5.75 % in 253 seconds + 6.01 % in 263 seconds + 6.20 % in 273 seconds + 6.43 % in 283 seconds + 6.66 % in 293 seconds + 6.78 % in 303 seconds + 6.97 % in 313 seconds + 7.16 % in 323 seconds + 7.38 % in 333 seconds + 7.55 % in 343 seconds + 7.71 % in 353 seconds + 7.91 % in 363 seconds + 8.11 % in 373 seconds + 8.26 % in 383 seconds + 8.46 % in 393 seconds + 8.62 % in 405 seconds + 8.79 % in 415 seconds + 9.00 % in 425 seconds + 9.20 % in 435 seconds + 9.38 % in 445 seconds + 9.52 % in 455 seconds + 9.67 % in 465 seconds + 9.71 % in 477 seconds + 5.56 % in 7 seconds +22.22 % in 17 seconds +61.11 % in 27 seconds + 5.56 % in 7 seconds +22.22 % in 17 seconds +61.11 % in 27 seconds + 5.56 % in 8 seconds +22.22 % in 18 seconds +61.11 % in 28 seconds + 5.56 % in 7 seconds +22.22 % in 17 seconds +61.11 % in 27 seconds + 5.56 % in 7 seconds +22.22 % in 17 seconds +61.11 % in 27 seconds + 5.56 % in 7 seconds +22.22 % in 17 seconds +61.11 % in 27 seconds + 5.56 % in 7 seconds +22.22 % in 17 seconds +61.11 % in 27 seconds + 5.56 % in 8 seconds +22.22 % in 18 seconds +61.11 % in 28 seconds + 5.56 % in 10 seconds +22.22 % in 20 seconds +61.11 % in 30 seconds + 5.56 % in 9 seconds +22.22 % in 19 seconds +61.11 % in 29 seconds + 5.56 % in 7 seconds +22.22 % in 17 seconds +61.11 % in 27 seconds + 5.56 % in 7 seconds +22.22 % in 17 seconds +61.11 % in 27 seconds + 0.00 % in 10 seconds + 0.01 % in 20 seconds + 0.12 % in 30 seconds + 0.26 % in 40 seconds + 0.35 % in 50 seconds + 0.50 % in 66 seconds + 0.68 % in 76 seconds + 0.90 % in 86 seconds + 0.99 % in 96 seconds + 1.15 % in 106 seconds + 1.27 % in 116 seconds + 1.39 % in 126 seconds + 1.51 % in 137 seconds + 1.70 % in 147 seconds + 1.80 % in 157 seconds + 1.94 % in 167 seconds + 2.11 % in 177 seconds + 2.21 % in 187 seconds + 2.29 % in 198 seconds + 2.42 % in 209 seconds + 2.54 % in 219 seconds + 2.67 % in 229 seconds + 2.78 % in 239 seconds + 2.89 % in 249 seconds + 2.99 % in 259 seconds + 3.09 % in 269 seconds + 3.22 % in 279 seconds + 3.35 % in 289 seconds + 3.47 % in 299 seconds + 3.58 % in 309 seconds + 3.63 % in 319 seconds + 3.75 % in 329 seconds + 3.81 % in 339 seconds + 3.89 % in 349 seconds + 4.02 % in 359 seconds + 4.13 % in 369 seconds + 4.29 % in 379 seconds + 4.43 % in 389 seconds + 4.54 % in 400 seconds + 4.67 % in 410 seconds + 4.76 % in 420 seconds + 4.85 % in 430 seconds + 4.96 % in 440 seconds + 5.03 % in 450 seconds + 5.13 % in 460 seconds + 5.21 % in 470 seconds + 5.31 % in 480 seconds + 5.43 % in 490 seconds + 5.53 % in 500 seconds + 5.67 % in 510 seconds + 5.76 % in 520 seconds + 5.86 % in 530 seconds + 5.94 % in 540 seconds + 6.02 % in 550 seconds + 6.13 % in 560 seconds + 6.19 % in 570 seconds + 6.29 % in 580 seconds + 6.39 % in 590 seconds + 6.45 % in 600 seconds + 6.55 % in 610 seconds + 6.62 % in 620 seconds + 6.71 % in 630 seconds + 6.77 % in 640 seconds + 6.88 % in 650 seconds + 6.99 % in 662 seconds + 7.07 % in 672 seconds + 7.13 % in 682 seconds + 7.22 % in 692 seconds + 7.35 % in 702 seconds + 7.42 % in 712 seconds + 7.47 % in 722 seconds + 7.57 % in 732 seconds + 7.65 % in 742 seconds + 7.72 % in 752 seconds + 7.79 % in 762 seconds + 7.88 % in 772 seconds + 7.95 % in 782 seconds + 8.03 % in 792 seconds + 8.16 % in 803 seconds + 8.25 % in 813 seconds + 8.31 % in 823 seconds + 8.37 % in 833 seconds + 8.45 % in 843 seconds + 8.51 % in 853 seconds + 8.56 % in 863 seconds + 8.65 % in 873 seconds + 8.73 % in 883 seconds + 8.80 % in 893 seconds + 8.90 % in 903 seconds + 8.96 % in 914 seconds + 9.03 % in 925 seconds + 9.09 % in 936 seconds + 9.16 % in 946 seconds + 9.24 % in 956 seconds + 9.31 % in 966 seconds + 9.37 % in 976 seconds + 9.43 % in 986 seconds + 9.49 % in 996 seconds + 9.58 % in 1006 seconds + 9.63 % in 1016 seconds + 9.68 % in 1026 seconds + 9.70 % in 1036 seconds + 9.71 % in 1046 seconds + 9.72 % in 1066 seconds + 9.72 % in 1084 seconds + 2.94 % in 9 seconds +11.76 % in 21 seconds +17.65 % in 33 seconds +26.47 % in 44 seconds +41.18 % in 56 seconds +55.88 % in 66 seconds +70.59 % in 76 seconds +88.24 % in 86 seconds + 2.94 % in 9 seconds +11.76 % in 21 seconds +17.65 % in 32 seconds +26.47 % in 43 seconds +38.24 % in 53 seconds +52.94 % in 63 seconds +67.65 % in 73 seconds +85.29 % in 84 seconds + 2.94 % in 8 seconds +11.76 % in 21 seconds +17.65 % in 32 seconds +26.47 % in 43 seconds +38.24 % in 53 seconds +52.94 % in 63 seconds +67.65 % in 73 seconds +85.29 % in 83 seconds + 2.94 % in 9 seconds +11.76 % in 21 seconds +17.65 % in 32 seconds +26.47 % in 43 seconds +41.18 % in 55 seconds +55.88 % in 65 seconds +70.59 % in 75 seconds +88.24 % in 85 seconds + 2.94 % in 8 seconds +11.76 % in 21 seconds +17.65 % in 32 seconds +26.47 % in 43 seconds +41.18 % in 55 seconds +55.88 % in 65 seconds +70.59 % in 75 seconds +88.24 % in 85 seconds + 2.94 % in 9 seconds +11.76 % in 21 seconds +17.65 % in 33 seconds +26.47 % in 44 seconds +41.18 % in 56 seconds +55.88 % in 66 seconds +70.59 % in 76 seconds +88.24 % in 87 seconds + 2.94 % in 9 seconds +11.76 % in 22 seconds +17.65 % in 33 seconds +26.47 % in 46 seconds +38.24 % in 56 seconds +52.94 % in 67 seconds +67.65 % in 77 seconds +85.29 % in 88 seconds + 2.94 % in 10 seconds +11.76 % in 24 seconds +17.65 % in 35 seconds +26.47 % in 46 seconds +38.24 % in 56 seconds +52.94 % in 67 seconds +67.65 % in 77 seconds +85.29 % in 87 seconds + 2.94 % in 12 seconds +11.76 % in 25 seconds +17.65 % in 36 seconds +26.47 % in 47 seconds +38.24 % in 57 seconds +52.94 % in 68 seconds +67.65 % in 78 seconds +85.29 % in 89 seconds + 2.94 % in 10 seconds +11.76 % in 23 seconds +17.65 % in 34 seconds +26.47 % in 45 seconds +38.24 % in 55 seconds +52.94 % in 66 seconds +67.65 % in 76 seconds +85.29 % in 86 seconds + 2.94 % in 8 seconds +11.76 % in 21 seconds +17.65 % in 33 seconds +26.47 % in 43 seconds +38.24 % in 53 seconds +52.94 % in 64 seconds +67.65 % in 74 seconds +85.29 % in 85 seconds + 0.00 % in 20 seconds + 0.01 % in 30 seconds + 0.04 % in 40 seconds + 0.08 % in 50 seconds + 0.14 % in 60 seconds + 0.19 % in 70 seconds + 0.28 % in 80 seconds + 0.28 % in 92 seconds + 0.40 % in 102 seconds + 0.51 % in 113 seconds + 0.51 % in 125 seconds + 0.63 % in 135 seconds + 0.73 % in 145 seconds + 0.74 % in 158 seconds + 0.83 % in 168 seconds + 0.93 % in 178 seconds + 0.97 % in 192 seconds + 1.06 % in 202 seconds + 1.13 % in 212 seconds + 1.18 % in 222 seconds + 1.20 % in 232 seconds + 1.29 % in 242 seconds + 1.38 % in 254 seconds + 1.41 % in 264 seconds + 1.48 % in 274 seconds + 1.60 % in 284 seconds + 1.64 % in 296 seconds + 1.68 % in 306 seconds + 1.77 % in 316 seconds + 1.83 % in 327 seconds + 1.85 % in 338 seconds + 1.91 % in 348 seconds + 2.01 % in 358 seconds + 2.05 % in 368 seconds + 2.07 % in 378 seconds + 2.19 % in 388 seconds + 2.24 % in 401 seconds + 2.27 % in 411 seconds + 2.35 % in 421 seconds + 2.42 % in 431 seconds + 2.46 % in 442 seconds + 2.52 % in 452 seconds + 2.55 % in 463 seconds + 2.58 % in 473 seconds + 2.62 % in 483 seconds + 2.70 % in 493 seconds + 2.73 % in 503 seconds + 2.75 % in 513 seconds + 2.81 % in 523 seconds + 2.87 % in 533 seconds + 2.90 % in 544 seconds + 2.95 % in 554 seconds + 3.03 % in 564 seconds + 3.07 % in 574 seconds + 3.12 % in 584 seconds + 3.18 % in 595 seconds + 3.26 % in 605 seconds + 3.28 % in 615 seconds + 3.32 % in 625 seconds + 3.42 % in 635 seconds + 3.44 % in 647 seconds + 3.49 % in 657 seconds + 3.53 % in 667 seconds + 3.57 % in 677 seconds + 3.58 % in 687 seconds + 3.61 % in 697 seconds + 3.64 % in 707 seconds + 3.68 % in 717 seconds + 3.72 % in 727 seconds + 3.76 % in 737 seconds + 3.83 % in 747 seconds + 3.87 % in 757 seconds + 3.92 % in 767 seconds + 3.98 % in 777 seconds + 4.02 % in 787 seconds + 4.08 % in 797 seconds + 4.13 % in 807 seconds + 4.18 % in 817 seconds + 4.24 % in 827 seconds + 4.30 % in 837 seconds + 4.36 % in 847 seconds + 4.39 % in 858 seconds + 4.43 % in 868 seconds + 4.49 % in 878 seconds + 4.54 % in 888 seconds + 4.58 % in 900 seconds + 4.63 % in 910 seconds + 4.66 % in 920 seconds + 4.72 % in 932 seconds + 4.75 % in 943 seconds + 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in 1089 seconds + 2.74 % in 1099 seconds + 2.76 % in 1109 seconds + 2.78 % in 1119 seconds + 2.82 % in 1129 seconds + 2.84 % in 1139 seconds + 2.85 % in 1149 seconds + 2.87 % in 1159 seconds + 2.88 % in 1169 seconds + 2.89 % in 1179 seconds + 2.90 % in 1189 seconds + 2.92 % in 1199 seconds + 2.95 % in 1209 seconds + 2.97 % in 1220 seconds + 2.99 % in 1230 seconds + 3.03 % in 1242 seconds + 3.05 % in 1252 seconds + 3.06 % in 1262 seconds + 3.09 % in 1272 seconds + 3.12 % in 1282 seconds + 3.14 % in 1292 seconds + 3.18 % in 1302 seconds + 3.21 % in 1312 seconds + 3.22 % in 1322 seconds + 3.23 % in 1332 seconds + 3.26 % in 1342 seconds + 3.30 % in 1352 seconds + 3.32 % in 1364 seconds + 3.36 % in 1374 seconds + 3.38 % in 1386 seconds + 3.40 % in 1397 seconds + 3.41 % in 1407 seconds + 3.44 % in 1418 seconds + 3.47 % in 1428 seconds + 3.49 % in 1438 seconds + 3.50 % in 1449 seconds + 3.51 % in 1459 seconds + 3.54 % in 1469 seconds + 3.55 % in 1479 seconds + 3.55 % in 1489 seconds + 3.58 % in 1499 seconds + 3.60 % in 1509 seconds + 3.61 % in 1519 seconds + 3.63 % in 1529 seconds + 3.65 % in 1540 seconds + 3.66 % in 1551 seconds + 3.68 % in 1561 seconds + 3.69 % in 1571 seconds + 3.70 % in 1581 seconds + 3.72 % in 1591 seconds + 3.74 % in 1601 seconds + 3.76 % in 1611 seconds + 3.79 % in 1621 seconds + 3.81 % in 1631 seconds + 3.84 % in 1641 seconds + 3.87 % in 1651 seconds + 3.89 % in 1661 seconds + 3.91 % in 1671 seconds + 3.93 % in 1681 seconds + 3.97 % in 1691 seconds + 4.00 % in 1701 seconds + 4.02 % in 1712 seconds + 4.05 % in 1722 seconds + 4.06 % in 1732 seconds + 4.08 % in 1742 seconds + 4.11 % in 1752 seconds + 4.14 % in 1763 seconds + 4.17 % in 1774 seconds + 4.20 % in 1786 seconds + 4.22 % in 1796 seconds + 4.24 % in 1807 seconds + 4.27 % in 1817 seconds + 4.29 % in 1827 seconds + 4.32 % in 1837 seconds + 4.34 % in 1850 seconds + 4.35 % in 1860 seconds + 4.37 % in 1870 seconds + 4.39 % in 1880 seconds + 4.41 % in 1890 seconds + 4.42 % in 1901 seconds + 4.46 % in 1911 seconds + 4.47 % in 1921 seconds + 4.49 % in 1931 seconds + 4.50 % in 1942 seconds + 4.52 % in 1952 seconds + 4.54 % in 1962 seconds + 4.56 % in 1972 seconds + 4.58 % in 1982 seconds + 4.60 % in 1992 seconds + 4.63 % in 2003 seconds + 4.65 % in 2013 seconds + 4.68 % in 2023 seconds + 4.70 % in 2033 seconds + 4.71 % in 2043 seconds + 4.74 % in 2053 seconds + 4.75 % in 2064 seconds + 4.77 % in 2074 seconds + 4.79 % in 2084 seconds + 4.81 % in 2094 seconds + 4.82 % in 2106 seconds + 4.83 % in 2119 seconds + 4.84 % in 2129 seconds + 4.86 % in 2139 seconds + 4.87 % in 2149 seconds + 4.89 % in 2159 seconds + 4.90 % in 2169 seconds + 4.92 % in 2181 seconds + 4.93 % in 2191 seconds + 4.95 % in 2201 seconds + 4.96 % in 2211 seconds + 4.99 % in 2221 seconds + 5.02 % in 2231 seconds + 5.04 % in 2241 seconds + 5.06 % in 2251 seconds + 5.08 % in 2261 seconds + 5.10 % in 2271 seconds + 5.13 % in 2282 seconds + 5.17 % in 2293 seconds + 5.18 % in 2303 seconds + 5.20 % in 2313 seconds + 5.22 % in 2323 seconds + 5.24 % in 2333 seconds + 5.27 % in 2344 seconds + 5.28 % in 2354 seconds + 5.31 % in 2364 seconds + 5.32 % in 2374 seconds + 5.33 % in 2384 seconds + 5.35 % in 2394 seconds + 5.37 % in 2404 seconds + 5.38 % in 2414 seconds + 5.39 % in 2424 seconds + 5.40 % in 2434 seconds + 5.41 % in 2444 seconds + 5.43 % in 2454 seconds + 5.45 % in 2464 seconds + 5.48 % in 2474 seconds + 5.51 % in 2484 seconds + 5.53 % in 2494 seconds + 5.54 % in 2504 seconds + 5.57 % in 2515 seconds + 5.59 % in 2525 seconds + 5.60 % in 2536 seconds + 5.61 % in 2546 seconds + 5.63 % in 2557 seconds + 5.65 % in 2567 seconds + 5.66 % in 2577 seconds + 5.66 % in 2587 seconds + 5.68 % in 2599 seconds + 5.69 % in 2609 seconds + 5.71 % in 2620 seconds + 5.73 % in 2630 seconds + 5.75 % in 2640 seconds + 5.75 % in 2650 seconds + 5.76 % in 2662 seconds + 5.78 % in 2672 seconds + 5.80 % in 2682 seconds + 5.82 % in 2694 seconds + 5.83 % in 2704 seconds + 5.85 % in 2714 seconds + 5.86 % in 2724 seconds + 5.87 % in 2734 seconds + 5.89 % in 2744 seconds + 5.91 % in 2754 seconds + 5.92 % in 2764 seconds + 5.93 % in 2774 seconds + 5.95 % in 2785 seconds + 5.97 % in 2795 seconds + 5.99 % in 2805 seconds + 6.00 % in 2815 seconds + 6.02 % in 2825 seconds + 6.03 % in 2835 seconds + 6.05 % in 2846 seconds + 6.06 % in 2856 seconds + 6.08 % in 2866 seconds + 6.09 % in 2876 seconds + 6.11 % in 2886 seconds + 6.13 % in 2896 seconds + 6.14 % in 2906 seconds + 6.15 % in 2916 seconds + 6.16 % in 2927 seconds + 6.17 % in 2937 seconds + 6.19 % in 2948 seconds + 6.20 % in 2958 seconds + 6.21 % in 2968 seconds + 6.23 % in 2978 seconds + 6.24 % in 2988 seconds + 6.26 % in 2998 seconds + 6.27 % in 3008 seconds + 6.28 % in 3018 seconds + 6.30 % in 3028 seconds + 6.31 % in 3039 seconds + 6.33 % in 3049 seconds + 6.35 % in 3060 seconds + 6.36 % in 3070 seconds + 6.37 % in 3080 seconds + 6.38 % in 3092 seconds + 6.40 % in 3102 seconds + 6.42 % in 3112 seconds + 6.45 % in 3123 seconds + 6.46 % in 3133 seconds + 6.47 % in 3143 seconds + 6.48 % in 3153 seconds + 6.49 % in 3163 seconds + 6.50 % in 3174 seconds + 6.52 % in 3184 seconds + 6.53 % in 3194 seconds + 6.55 % in 3204 seconds + 6.56 % in 3215 seconds + 6.57 % in 3227 seconds + 6.58 % in 3237 seconds + 6.60 % in 3247 seconds + 6.61 % in 3257 seconds + 6.64 % in 3271 seconds + 6.65 % in 3281 seconds + 6.67 % in 3292 seconds + 6.69 % in 3302 seconds + 6.70 % in 3312 seconds + 6.71 % in 3322 seconds + 6.72 % in 3332 seconds + 6.73 % in 3343 seconds + 6.74 % in 3354 seconds + 6.76 % in 3365 seconds + 6.77 % in 3375 seconds + 6.78 % in 3385 seconds + 6.79 % in 3396 seconds + 6.81 % in 3406 seconds + 6.83 % in 3416 seconds + 6.84 % in 3426 seconds + 6.85 % in 3436 seconds + 6.86 % in 3446 seconds + 6.88 % in 3456 seconds + 6.89 % in 3466 seconds + 6.89 % in 3476 seconds + 6.92 % in 3486 seconds + 6.93 % in 3496 seconds + 6.94 % in 3506 seconds + 6.96 % in 3516 seconds + 6.98 % in 3526 seconds + 6.99 % in 3536 seconds + 7.01 % in 3548 seconds + 7.02 % in 3558 seconds + 7.03 % in 3568 seconds + 7.05 % in 3579 seconds + 7.06 % in 3589 seconds + 7.08 % in 3600 seconds + 7.08 % in 3610 seconds + 7.09 % in 3621 seconds + 7.10 % in 3631 seconds + 7.11 % in 3642 seconds + 7.12 % in 3652 seconds + 7.14 % in 3662 seconds + 7.16 % in 3673 seconds + 7.17 % in 3684 seconds + 7.18 % in 3694 seconds + 7.20 % in 3705 seconds + 7.21 % in 3715 seconds + 7.23 % in 3725 seconds + 7.24 % in 3736 seconds + 7.25 % in 3746 seconds + 7.27 % in 3756 seconds + 7.28 % in 3766 seconds + 7.30 % in 3777 seconds + 7.32 % in 3787 seconds + 7.33 % in 3797 seconds + 7.34 % in 3808 seconds + 7.35 % in 3818 seconds + 7.36 % in 3828 seconds + 7.37 % in 3838 seconds + 7.38 % in 3848 seconds + 7.40 % in 3858 seconds + 7.41 % in 3868 seconds + 7.42 % in 3878 seconds + 7.44 % in 3888 seconds + 7.44 % in 3898 seconds + 7.45 % in 3908 seconds + 7.46 % in 3918 seconds + 7.48 % in 3928 seconds + 7.49 % in 3938 seconds + 7.50 % in 3949 seconds + 7.52 % in 3959 seconds + 7.53 % in 3969 seconds + 7.55 % in 3979 seconds + 7.56 % in 3989 seconds + 7.57 % in 4000 seconds + 7.58 % in 4011 seconds + 7.59 % in 4021 seconds + 7.61 % in 4031 seconds + 7.62 % in 4041 seconds + 7.63 % in 4053 seconds + 7.65 % in 4064 seconds + 7.67 % in 4074 seconds + 7.68 % in 4084 seconds + 7.70 % in 4095 seconds + 7.71 % in 4105 seconds + 7.73 % in 4115 seconds + 7.73 % in 4126 seconds + 7.74 % in 4136 seconds + 7.75 % in 4146 seconds + 7.76 % in 4157 seconds + 7.77 % in 4167 seconds + 7.77 % in 4177 seconds + 7.78 % in 4187 seconds + 7.79 % in 4197 seconds + 7.80 % in 4208 seconds + 7.81 % in 4218 seconds + 7.82 % in 4228 seconds + 7.84 % in 4238 seconds + 7.85 % in 4248 seconds + 7.85 % in 4258 seconds + 7.86 % in 4268 seconds + 7.87 % in 4279 seconds + 7.88 % in 4289 seconds + 7.89 % in 4299 seconds + 7.90 % in 4317 seconds + 7.92 % in 4327 seconds + 7.93 % in 4337 seconds + 7.93 % in 4349 seconds + 7.94 % in 4363 seconds + 7.94 % in 4377 seconds + 7.94 % in 4388 seconds + 7.94 % in 4398 seconds + 7.94 % in 4414 seconds + 0.75 % in 10 seconds + 2.26 % in 22 seconds + 4.51 % in 34 seconds + 6.02 % in 44 seconds + 8.27 % in 58 seconds + 9.77 % in 69 seconds +10.53 % in 79 seconds +11.28 % in 94 seconds +12.03 % in 110 seconds +12.78 % in 125 seconds +13.53 % in 140 seconds +14.29 % in 155 seconds +15.04 % in 169 seconds +15.79 % in 180 seconds +18.05 % in 193 seconds +21.05 % in 206 seconds +23.31 % in 218 seconds +25.56 % in 229 seconds +27.82 % in 240 seconds +30.83 % in 253 seconds +33.08 % in 264 seconds +36.09 % in 276 seconds +39.10 % in 287 seconds +42.11 % in 297 seconds +44.36 % in 307 seconds +48.12 % in 317 seconds +51.13 % in 329 seconds +55.64 % in 341 seconds +58.65 % in 351 seconds +60.90 % in 362 seconds +63.91 % in 373 seconds +67.67 % in 384 seconds +70.68 % in 395 seconds +74.44 % in 407 seconds +78.20 % in 417 seconds +81.95 % in 427 seconds +84.96 % in 437 seconds +87.97 % in 448 seconds +90.98 % in 459 seconds +94.74 % in 469 seconds +98.50 % in 479 seconds + 0.75 % in 11 seconds + 2.26 % in 24 seconds + 4.51 % in 37 seconds + 6.02 % in 47 seconds + 8.27 % in 61 seconds + 9.77 % in 72 seconds +10.53 % in 82 seconds +11.28 % in 97 seconds +12.03 % in 112 seconds +12.78 % in 127 seconds +13.53 % in 141 seconds +14.29 % in 156 seconds +15.04 % in 171 seconds +15.79 % in 182 seconds +18.05 % in 195 seconds +20.30 % in 205 seconds +22.56 % in 216 seconds +24.81 % in 227 seconds +27.07 % in 237 seconds +29.32 % in 248 seconds +31.58 % in 258 seconds +33.83 % in 270 seconds +36.84 % in 283 seconds +39.85 % in 295 seconds +43.61 % in 307 seconds +47.37 % in 319 seconds +51.13 % in 331 seconds +55.64 % in 343 seconds +58.65 % in 354 seconds +60.90 % in 364 seconds +63.91 % in 375 seconds +67.67 % in 385 seconds +70.68 % in 397 seconds +74.44 % in 409 seconds +78.20 % in 419 seconds +82.71 % in 431 seconds +85.71 % in 441 seconds +89.47 % in 453 seconds +93.23 % in 464 seconds +96.24 % in 474 seconds + 0.75 % in 10 seconds + 1.50 % in 20 seconds + 3.76 % in 31 seconds + 5.26 % in 42 seconds + 7.52 % in 55 seconds + 9.02 % in 66 seconds +10.53 % in 81 seconds +11.28 % in 96 seconds +12.03 % in 111 seconds +12.78 % in 125 seconds +13.53 % in 140 seconds +14.29 % in 154 seconds +15.04 % in 168 seconds +15.79 % in 179 seconds +18.05 % in 192 seconds +20.30 % in 202 seconds +22.56 % in 213 seconds +24.81 % in 224 seconds +27.07 % in 234 seconds +29.32 % in 247 seconds +32.33 % in 260 seconds +34.59 % in 270 seconds +37.59 % in 281 seconds +39.85 % in 291 seconds +43.61 % in 304 seconds +47.37 % in 317 seconds +51.13 % in 329 seconds +55.64 % in 341 seconds +58.65 % in 351 seconds +60.90 % in 361 seconds +63.91 % in 372 seconds +67.67 % in 383 seconds +70.68 % in 394 seconds +74.44 % in 406 seconds +78.20 % in 416 seconds +81.95 % in 426 seconds +84.96 % in 436 seconds +87.97 % in 447 seconds +90.98 % in 457 seconds +94.74 % in 467 seconds + 0.75 % in 11 seconds + 1.50 % in 21 seconds + 3.76 % in 33 seconds + 5.26 % in 43 seconds + 7.52 % in 56 seconds + 9.02 % in 66 seconds +10.53 % in 82 seconds +11.28 % in 98 seconds +12.03 % in 113 seconds +12.78 % in 128 seconds +13.53 % in 143 seconds +14.29 % in 158 seconds +15.04 % in 172 seconds +15.79 % in 183 seconds +18.05 % in 196 seconds +20.30 % in 206 seconds +22.56 % in 216 seconds +24.81 % in 228 seconds +27.07 % in 238 seconds +29.32 % in 250 seconds +31.58 % in 260 seconds +33.83 % in 270 seconds +36.84 % in 283 seconds +39.85 % in 295 seconds +43.61 % in 307 seconds +47.37 % in 319 seconds +51.13 % in 332 seconds +55.64 % in 344 seconds +58.65 % in 354 seconds +60.90 % in 364 seconds +63.91 % in 375 seconds +67.67 % in 385 seconds +70.68 % in 396 seconds +74.44 % in 409 seconds +78.20 % in 419 seconds +82.71 % in 432 seconds +86.47 % in 444 seconds +89.47 % in 454 seconds +93.23 % in 465 seconds +96.24 % in 475 seconds + 0.75 % in 12 seconds + 2.26 % in 25 seconds + 4.51 % in 37 seconds + 6.02 % in 48 seconds + 8.27 % in 62 seconds + 9.77 % in 73 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