From bfbbb68667c1448bd271f44cf16c0e2ef42a8c4b Mon Sep 17 00:00:00 2001 From: 2487 Date: Thu, 5 Nov 2020 10:29:28 +0100 Subject: [PATCH] loc furan --- benzene/cc-pvdz/slurm-490111.out | 4407 ++++++++++++ benzene/cc-pvtz/benzene.fci.out | 105 + benzene/cc-pvtz/slurm-490112.out | 5967 ++++++++++++++++ furan/cc-pvdz/furan.ang | 11 + furan/cc-pvdz/furan.localized.nofci.out | 3536 ++++++++++ furan/cc-pvdz/furan.mo | 8552 +++++++++++++++++++++++ furan/cc-pvdz/localize.sh | 1 - furan/cc-pvdz/run_loc.sh | 10 +- furan/cc-pvtz/furan.nofci.out | 56 + furan/cc-pvtz/slurm-485509.out | 3610 ++++++++++ 10 files changed, 26253 insertions(+), 2 deletions(-) create mode 100644 furan/cc-pvdz/furan.ang create mode 100644 furan/cc-pvdz/furan.localized.nofci.out create mode 100644 furan/cc-pvdz/furan.mo diff --git a/benzene/cc-pvdz/slurm-490111.out b/benzene/cc-pvdz/slurm-490111.out index 5243311..a01ac51 100644 --- a/benzene/cc-pvdz/slurm-490111.out +++ b/benzene/cc-pvdz/slurm-490111.out @@ -8179,3 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301 seconds + 2.00 % in 318 seconds + 2.10 % in 332 seconds + 2.19 % in 346 seconds + 2.29 % in 362 seconds + 2.38 % in 375 seconds + 2.48 % in 391 seconds + 2.57 % in 405 seconds + 2.67 % in 422 seconds + 2.76 % in 437 seconds + 2.86 % in 454 seconds + 2.96 % in 470 seconds + 3.05 % in 487 seconds + 3.15 % in 503 seconds + 3.24 % in 518 seconds + 3.34 % in 578 seconds + 3.43 % in 700 seconds + 3.53 % in 821 seconds + 3.62 % in 941 seconds + 3.72 % in 1063 seconds + 3.81 % in 1184 seconds + 3.91 % in 1305 seconds + 4.00 % in 1425 seconds + 4.10 % in 1546 seconds + 4.19 % in 1666 seconds + 4.29 % in 1788 seconds diff --git a/benzene/cc-pvtz/benzene.fci.out b/benzene/cc-pvtz/benzene.fci.out index 284b217..a6cac0d 100644 --- a/benzene/cc-pvtz/benzene.fci.out +++ b/benzene/cc-pvtz/benzene.fci.out @@ -3610,3 +3610,108 @@ Iter Energy S^2 Residual 6 -231.5824950286 0.003821 0.886E-06 7 -231.5824969971 0.003772 0.104E-06 8 -231.5824973702 0.003758 0.253E-07 + 9 -231.5824974287 0.003756 0.230E-08 + 10 -231.5824974356 0.003756 0.186E-09 + 11 -231.5824974361 0.003756 0.136E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.280945 GB ] [ VIRT MEM : 40.388885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93503.897669 s ] [ CPU TIME: 6478947.273454 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.968487 GB ] [ VIRT MEM : 34.371292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93504.490783 s ] [ CPU TIME: 6478953.976377 s ] <<<<< .. + +* Energy of state 1 -231.5824974360692 +* S^2 of state 1 0.3756349102618121E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 27.634964 GB ] [ VIRT MEM : 32.167370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93603.084011 s ] [ CPU TIME: 6480191.025373 s ] <<<<< .. + +* Number of generators 5242754 + +.. >>>>> [ RES MEM : 27.634964 GB ] [ VIRT MEM : 32.167370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93603.096180 s ] [ CPU TIME: 6480191.899109 s ] <<<<< .. + +* Number of selectors 5242754 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -231.5824974360692 + +.. >>>>> [ RES MEM : 29.443840 GB ] [ VIRT MEM : 33.974819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93607.870066 s ] [ CPU TIME: 6480373.048648 s ] <<<<< .. + +* Number of generators 5242754 + +.. >>>>> [ RES MEM : 29.443840 GB ] [ VIRT MEM : 33.974819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93607.881768 s ] [ CPU TIME: 6480373.060263 s ] <<<<< .. + +* Number of selectors 5242754 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 8806631 +* Number of fragmented tasks 94474 +* Number of threads for PT2 72 +* Memory (Gb) 124.8080620675534 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.7437239074 0.118E-02 1.1410724705 0.0260850643 7809.1221 + 4 -231.7436689593 0.846E-03 1.1411130081 0.0259976869 8303.3092 + 5 -231.7441528745 0.823E-03 1.1477693652 0.0260693206 9096.2233 + 6 -231.7450946598 0.119E-02 1.1525997345 0.0262410241 9674.2741 + 7 -231.7458761827 0.129E-02 1.1553682301 0.0264066592 10457.5501 + 8 -231.7453945632 0.121E-02 1.1531851081 0.0263326985 15367.7809 + 14 -231.7464719682 0.986E-03 1.1670831821 0.0263956620 15482.0500 + 15 -231.7465635790 0.922E-03 1.1679466418 0.0264053181 16231.4780 + 17 -231.7463882106 0.837E-03 1.1664204168 0.0263861483 17668.1403 + 18 -231.7462232776 0.806E-03 1.1665654821 0.0263396511 19078.0032 + 19 -231.7463746761 0.777E-03 1.1684996857 0.0263354386 19441.6439 + 20 -231.7460724569 0.797E-03 1.1668044371 0.0262672155 20023.6021 + 22 -231.7456516135 0.792E-03 1.1646281474 0.0261750384 20706.8631 + 23 -231.7455762988 0.760E-03 1.1647626026 0.0261503753 21711.9994 + 24 -231.7451824637 0.829E-03 1.1616095075 0.0260932431 25386.5687 + 28 -231.7450182659 0.716E-03 1.1604799511 0.0260581400 26875.0348 + 32 -231.7452814936 0.645E-03 1.1612555067 0.0261159758 27196.4004 + 33 -231.7453395968 0.628E-03 1.1621304938 0.0261154108 27629.7400 + 34 -231.7452498882 0.612E-03 1.1620430044 0.0260957594 29374.9969 + 36 -231.7452770786 0.583E-03 1.1607822991 0.0261248527 30887.2059 + 38 -231.7451580120 0.558E-03 1.1595560329 0.0261152678 30892.9991 + 39 -231.7452881022 0.559E-03 1.1601687846 0.0261402598 32198.7927 + 41 -231.7456067803 0.595E-03 1.1625658877 0.0261904439 35013.7969 + 43 -231.7457590012 0.577E-03 1.1634081196 0.0262185375 35189.1223 + 47 -231.7457054407 0.531E-03 1.1636820438 0.0261978552 35792.0430 + 48 -231.7456935060 0.520E-03 1.1633896546 0.0261987849 36231.1611 + 49 -231.7458428759 0.531E-03 1.1643670038 0.0262255938 37663.1626 + 51 -231.7459727897 0.523E-03 1.1646878176 0.0262581225 39006.6690 + 53 -231.7459347879 0.504E-03 1.1648269254 0.0262490977 39011.6110 + 54 -231.7458944624 0.496E-03 1.1645630887 0.0262450011 40352.3230 + 55 -231.7458772829 0.487E-03 1.1646587718 0.0262367988 44815.4739 + 68 -231.7459021600 0.432E-03 1.1645108295 0.0262402639 45782.5941 + 69 -231.7458837011 0.426E-03 1.1641696943 0.0262429701 46178.6919 + 71 -231.7457801544 0.422E-03 1.1636739661 0.0262222060 46334.9131 + 73 -231.7458678883 0.415E-03 1.1641861970 0.0262363810 46600.4851 + 74 -231.7458117639 0.413E-03 1.1637767062 0.0262291301 48151.0834 + 76 -231.7458596325 0.405E-03 1.1641625669 0.0262350046 48301.1150 + 77 -231.7458712289 0.400E-03 1.1643216257 0.0262351185 48681.2262 + 78 -231.7459547346 0.403E-03 1.1648328287 0.0262500726 49718.9329 + 80 -231.7459949325 0.402E-03 1.1657405916 0.0262442204 50693.4721 + 82 -231.7459583211 0.393E-03 1.1657125388 0.0262333291 52022.3209 + 84 -231.7459438228 0.386E-03 1.1652884033 0.0262388012 52133.2841 + 85 -231.7459671953 0.382E-03 1.1655824476 0.0262387764 52459.1991 + 86 -231.7459430894 0.379E-03 1.1656046617 0.0262326233 54261.8139 + 89 -231.7458837022 0.377E-03 1.1656184966 0.0262155253 54412.3000 + 91 -231.7458272805 0.371E-03 1.1651390845 0.0262073768 55776.1313 + 93 -231.7457654353 0.365E-03 1.1642642264 0.0262076366 57457.5600 + 97 -231.7456803360 0.345E-03 1.1634368910 0.0262041838 59858.4490 + 103 -231.7458093259 0.333E-03 1.1643143047 0.0262204575 60544.1921 + 104 -231.7458671594 0.334E-03 1.1647826970 0.0262302372 61086.6744 + 105 -231.7458859201 0.332E-03 1.1650616683 0.0262309213 61214.4031 + 107 -231.7459294853 0.327E-03 1.1655029212 0.0262352383 61277.2484 + 108 -231.7458802110 0.328E-03 1.1650662969 0.0262292776 61338.0661 diff --git a/benzene/cc-pvtz/slurm-490112.out b/benzene/cc-pvtz/slurm-490112.out index 0d9f962..5ed2110 100644 --- a/benzene/cc-pvtz/slurm-490112.out +++ b/benzene/cc-pvtz/slurm-490112.out @@ -6641,3 +6641,5970 @@ 94.74 % in 2283 seconds 95.49 % in 2300 seconds 96.24 % in 2311 seconds +96.99 % in 2331 seconds +97.74 % in 2342 seconds + 0.75 % in 26 seconds + 1.50 % in 48 seconds + 2.26 % in 69 seconds + 3.01 % in 94 seconds + 3.76 % in 117 seconds + 4.51 % in 138 seconds + 5.26 % in 160 seconds + 6.02 % in 184 seconds + 6.77 % in 206 seconds + 7.52 % in 226 seconds + 8.27 % in 248 seconds + 9.02 % in 269 seconds + 9.77 % in 291 seconds +10.53 % in 331 seconds +11.28 % in 397 seconds +12.03 % in 460 seconds +12.78 % in 521 seconds +13.53 % in 581 seconds +14.29 % in 643 seconds +15.04 % in 705 seconds +15.79 % in 764 seconds +16.54 % in 827 seconds +17.29 % in 857 seconds +18.05 % in 886 seconds +19.55 % in 896 seconds +20.30 % in 926 seconds +21.05 % in 951 seconds +21.80 % in 967 seconds +22.56 % in 988 seconds +24.06 % in 1002 seconds +25.56 % in 1025 seconds +26.32 % in 1057 seconds +27.07 % in 1083 seconds +27.82 % in 1093 seconds +28.57 % in 1112 seconds +29.32 % in 1132 seconds +30.83 % in 1149 seconds +31.58 % in 1169 seconds +32.33 % in 1179 seconds +33.08 % in 1196 seconds +33.83 % in 1212 seconds +34.59 % in 1224 seconds +35.34 % in 1242 seconds +36.09 % in 1252 seconds +36.84 % in 1274 seconds +37.59 % in 1285 seconds +38.35 % in 1299 seconds +39.10 % in 1314 seconds +39.85 % in 1326 seconds +40.60 % in 1345 seconds +42.11 % in 1361 seconds +42.86 % in 1377 seconds +43.61 % in 1391 seconds +44.36 % in 1404 seconds +45.11 % in 1420 seconds +45.86 % in 1431 seconds +46.62 % in 1450 seconds +48.12 % in 1474 seconds +48.87 % in 1485 seconds +49.62 % in 1498 seconds +50.38 % in 1511 seconds +51.13 % in 1523 seconds +51.88 % in 1539 seconds +52.63 % in 1549 seconds +53.38 % in 1567 seconds +54.89 % in 1596 seconds +56.39 % in 1623 seconds +57.89 % in 1646 seconds +58.65 % in 1656 seconds +59.40 % in 1669 seconds +60.15 % in 1684 seconds +60.90 % in 1696 seconds +61.65 % in 1708 seconds +62.41 % in 1719 seconds +63.16 % in 1738 seconds +64.66 % in 1758 seconds +65.41 % in 1771 seconds +66.92 % in 1799 seconds +68.42 % in 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mode 100644 index 0000000..750eb21 --- /dev/null +++ b/furan/cc-pvdz/furan.localized.nofci.out @@ -0,0 +1,3536 @@ +Date: 05/11/2020 09:04:03 +=============== +Quantum Package +=============== + +Git Commit: Fixed NaN bug in DIIS +Git Date : Wed Sep 2 18:48:45 2020 +0200 +Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 +EZFIO Dir : furan.localized + + +Task server running : tcp://172.28.1.111:41279 +* mo_num 90 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037607 s ] [ CPU TIME: 4.149611 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039386 s ] [ CPU TIME: 4.245029 s ] <<<<< .. + +* N_int 2 + MO map initialized: 8386560 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051197 s ] [ CPU TIME: 4.886654 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060062 s ] [ CPU TIME: 5.402099 s ] <<<<< .. + + AO map initialized : 10399080 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019722 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.075722 s ] [ CPU TIME: 6.347797 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019756 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.079001 s ] [ CPU TIME: 6.559345 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019802 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083791 s ] [ CPU TIME: 6.852736 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019840 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135533 s ] [ CPU TIME: 10.416248 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020031 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.139734 s ] [ CPU TIME: 10.705188 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020031 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.140950 s ] [ CPU TIME: 10.790763 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021496 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.314069 s ] [ CPU TIME: 21.766651 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021637 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.317631 s ] [ CPU TIME: 21.991786 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021664 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.322758 s ] [ CPU TIME: 22.317857 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021675 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.325618 s ] [ CPU TIME: 22.501187 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.092041 -0.317778 +C 6.000000 0.000000 -1.092041 -0.317778 +C 6.000000 0.000000 0.716234 0.986050 +C 6.000000 0.000000 -0.716234 0.986050 +O 8.000000 0.000000 0.000000 -1.132150 +H 1.000000 0.000000 2.044409 -0.813693 +H 1.000000 0.000000 -2.044409 -0.813693 +H 1.000000 0.000000 1.371462 1.837134 +H 1.000000 0.000000 -1.371462 1.837134 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 64.4195499420166 MB + Number of AO integrals : 5464954 + cpu time : 233.352707000000 s + wall time : 3.71752405166626 s ( x 62.7710012785007 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.095184 GB ] [ VIRT MEM : 5.200661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.879550 s ] [ CPU TIME: 244.459291 s ] <<<<< .. + + Buffers : 25.31765 MB / core + 28.42105 % in 2.68202280998230 s 5.05679321289062 MB + 95.78947 % in 4.22597098350525 s 123.165199279785 MB + Molecular integrals provided: + Size of MO map 122.694675445557 MB + Number of MO integrals: 6371874 + cpu time : 318.243007000000 s + wall time : 4.87675619125366 s ( x 65.2571083153102 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.827808 GB ] [ VIRT MEM : 6.006111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.738031 s ] [ CPU TIME: 562.567517 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.827808 GB ] [ VIRT MEM : 6.006111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.748687 s ] [ CPU TIME: 563.312397 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.452671 GB ] [ VIRT MEM : 6.631603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.231671 s ] [ CPU TIME: 576.099238 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.452671 GB ] [ VIRT MEM : 6.631603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.232364 s ] [ CPU TIME: 576.099700 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.952747 GB ] [ VIRT MEM : 9.132095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.980950 s ] [ CPU TIME: 578.830102 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.952957 GB ] [ VIRT MEM : 9.132095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.009705 s ] [ CPU TIME: 579.973595 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 3.952957 GB ] [ VIRT MEM : 9.132095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.010515 s ] [ CPU TIME: 580.030370 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.952957 GB ] [ VIRT MEM : 11.632587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.011685 s ] [ CPU TIME: 580.112047 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 3.970222 GB ] [ VIRT MEM : 11.650200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.015298 s ] [ CPU TIME: 580.353092 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.970222 GB ] [ VIRT MEM : 11.650200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.016090 s ] [ CPU TIME: 580.409051 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.970222 GB ] [ VIRT MEM : 11.650200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.017665 s ] [ CPU TIME: 580.519473 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.970222 GB ] [ VIRT MEM : 11.650200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.018426 s ] [ CPU TIME: 580.573244 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 4.597912 GB ] [ VIRT MEM : 13.536072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.531920 s ] [ CPU TIME: 608.667283 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 4.597912 GB ] [ VIRT MEM : 13.536072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.839670 s ] [ CPU TIME: 608.830596 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.601383 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.888668 s ] [ CPU TIME: 612.093719 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.601383 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.889925 s ] [ CPU TIME: 612.182286 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 4.601620 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.974051 s ] [ CPU TIME: 618.050696 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 4.601620 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.003108 s ] [ CPU TIME: 620.079423 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.069225 s ] [ CPU TIME: 624.756042 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.070075 s ] [ CPU TIME: 624.816095 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.223914 s ] [ CPU TIME: 635.711428 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.276420 s ] [ CPU TIME: 638.076679 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.276703 s ] [ CPU TIME: 638.076907 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082298389516 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.290721 s ] [ CPU TIME: 638.077491 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.289322 GB ] [ VIRT MEM : 18.292252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.081264 s ] [ CPU TIME: 655.080103 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 9.289322 GB ] [ VIRT MEM : 18.292252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.082055 s ] [ CPU TIME: 655.080648 s ] <<<<< .. + +* Target maximum memory (GB) 170 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 9.289322 GB ] [ VIRT MEM : 18.292252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.163864 s ] [ CPU TIME: 655.081583 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.289520 GB ] [ VIRT MEM : 18.292252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.341125 s ] [ CPU TIME: 655.121375 s ] <<<<< .. + +* Energy of state 1 -228.6415303935705 +* 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 : 9.289810 GB ] [ VIRT MEM : 23.294472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.454598 s ] [ CPU TIME: 671.877906 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 9.289810 GB ] [ VIRT MEM : 23.294472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.455525 s ] [ CPU TIME: 671.944058 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 9.289810 GB ] [ VIRT MEM : 26.420456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.456532 s ] [ CPU TIME: 672.015383 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.289810 GB ] [ VIRT MEM : 26.420456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.456929 s ] [ CPU TIME: 672.045148 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 9.289810 GB ] [ VIRT MEM : 26.420456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.457321 s ] [ CPU TIME: 672.073399 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6415303935705 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 85 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 9.292080 GB ] [ VIRT MEM : 33.298016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.921594 s ] [ CPU TIME: 690.282196 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 9.291645 GB ] [ VIRT MEM : 33.298016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.385208 s ] [ CPU TIME: 702.905365 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.291645 GB ] [ VIRT MEM : 33.298016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.451101 s ] [ CPU TIME: 732.765174 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 : 9.291672 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.489354 s ] [ CPU TIME: 734.092349 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.3251816322189166E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.64153039 +# PT2 -0.64991943 0.00000000 +# rPT2 -0.54983874 0.00000000 +# +# E+PT2 -229.29144982 0.00000000 +# E+rPT2 -229.19136913 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.641530393570 + Variance = 2.49325306107387 + PT norm = 0.426635986892198 + PT2 = -0.649919427769477 + rPT2 = -0.549838735020066 + E+PT2 = -229.291449821340 +/- 0.000000000000000E+000 + E+rPT2 = -229.191369128591 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 9.291672 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.491135 s ] [ CPU TIME: 734.220027 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 = 161.108229838952 + Ven = -857.906954274985 + Vee = 239.572950881132 + Vecp = 0.000000000000000E+000 + T = 228.584243161331 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.291710 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.538544 s ] [ CPU TIME: 737.573183 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.291710 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.563367 s ] [ CPU TIME: 739.323923 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.291710 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.567132 s ] [ CPU TIME: 739.584014 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.291950 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.638097 s ] [ CPU TIME: 784.255705 s ] <<<<< .. + +* Energy of state 1 -228.6729234330966 +* 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 : 9.292118 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.083946 s ] [ CPU TIME: 802.444538 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 9.292118 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.084333 s ] [ CPU TIME: 802.472772 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6729234330966 + +.. >>>>> [ RES MEM : 12.729530 GB ] [ VIRT MEM : 36.736996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.230087 s ] [ CPU TIME: 833.404148 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 12.729530 GB ] [ VIRT MEM : 36.736996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.230403 s ] [ CPU TIME: 833.404412 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) 0.4436166398227215E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -229.2844228079 0.00 2.3898502122 0.1686770172 0.3280 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.729706 GB ] [ VIRT MEM : 36.736996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.460261 s ] [ CPU TIME: 879.552709 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 12.729706 GB ] [ VIRT MEM : 36.736996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.460562 s ] [ CPU TIME: 879.552959 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 0.5356023689637448E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.67292343 +# PT2 -0.61149937 0.00000000 +# rPT2 -0.52324070 0.00000000 +# +# E+PT2 -229.28442281 0.00000000 +# E+rPT2 -229.19616413 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.672923433097 + Variance = 2.38985021220623 + PT norm = 0.410703076651984 + PT2 = -0.611499374775047 + rPT2 = -0.523240695068243 + E+PT2 = -229.284422807872 +/- 0.000000000000000E+000 + E+rPT2 = -229.196164128165 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -857.939474541909 + Vee = 239.523245749627 + Vecp = 0.000000000000000E+000 + T = 228.635075520234 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5498 -229.29049209 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.729713 GB ] [ VIRT MEM : 36.736996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.611508 s ] [ CPU TIME: 926.297551 s ] <<<<< .. + +* Energy of state 1 -228.7055063801045 +* 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 : 12.729893 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.744501 s ] [ CPU TIME: 943.708822 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.729893 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.744892 s ] [ CPU TIME: 943.737717 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7055063801045 + +.. >>>>> [ RES MEM : 12.729893 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.836789 s ] [ CPU TIME: 972.607439 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.729893 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.837077 s ] [ CPU TIME: 972.607679 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) 0.4490318521857261E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -229.2819963314 0.00 2.2853436999 0.1573438334 0.3154 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.729912 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.427579 s ] [ CPU TIME: 1019.677012 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.729912 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.427869 s ] [ CPU TIME: 1019.677251 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 0.1109992243232703 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.70550638 +# PT2 -0.57648995 0.00000000 +# rPT2 -0.49811468 0.00000000 +# +# E+PT2 -229.28199633 0.00000000 +# E+rPT2 -229.20362106 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.705506380104 + Variance = 2.28534369989124 + PT norm = 0.396665896439840 + PT2 = -0.576489951248313 + rPT2 = -0.498114678293580 + E+PT2 = -229.281996331353 +/- 0.000000000000000E+000 + E+rPT2 = -229.203621058398 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -857.983953011754 + Vee = 239.481379281627 + Vecp = 0.000000000000000E+000 + T = 228.688837511071 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5232 -229.35145215 + -0.5498 -229.32081912 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.729912 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.637813 s ] [ CPU TIME: 1069.448973 s ] <<<<< .. + +* Energy of state 1 -228.7386477618527 +* S^2 of state 1 0.8544660692314202E-02 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 16 +* Number of unique alpha determinants 16 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.730019 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.477104 s ] [ CPU TIME: 1099.126413 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 12.730019 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.477529 s ] [ CPU TIME: 1099.156861 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7386477618527 + +.. >>>>> [ RES MEM : 12.730019 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.575971 s ] [ CPU TIME: 1128.042270 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 12.730019 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.576258 s ] [ CPU TIME: 1128.042505 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) 0.4598622769117355E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -229.2775516142 0.00 2.1956001391 0.1422927218 0.3476 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.730057 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.178923 s ] [ CPU TIME: 1176.145562 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 12.730057 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.179214 s ] [ CPU TIME: 1176.145801 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 0.1681073302523923 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.73864776 +# PT2 -0.53890385 0.00000000 +# rPT2 -0.47177386 0.00000000 +# +# E+PT2 -229.27755161 0.00000000 +# E+rPT2 -229.21042163 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 8.544660692314202E-003 + E = -228.738647761853 + Variance = 2.19560013914959 + PT norm = 0.377217075234113 + PT2 = -0.538903852306763 + rPT2 = -0.471773864964175 + E+PT2 = -229.277551614159 +/- 0.000000000000000E+000 + E+rPT2 = -229.210421626817 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.003760119202 + Vee = 239.430071760039 + Vecp = 0.000000000000000E+000 + T = 228.726810758359 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4981 -229.33222236 + -0.5232 -229.34120382 + -0.5498 -229.32755301 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.730404 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.393405 s ] [ CPU TIME: 1236.841026 s ] <<<<< .. + +* Energy of state 1 -228.7707796385509 +* S^2 of state 1 0.1165872335396737E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 30 +* Number of unique alpha determinants 30 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.730511 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.551538 s ] [ CPU TIME: 1262.569592 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 12.730511 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.551933 s ] [ CPU TIME: 1262.598354 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7707796385509 + +.. >>>>> [ RES MEM : 12.730511 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.682630 s ] [ CPU TIME: 1298.258403 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 12.730511 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.682919 s ] [ CPU TIME: 1298.258639 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) 0.4815231263637543E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -229.2762778753 0.00 2.0832508591 0.1324030960 0.5001 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.730770 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.583390 s ] [ CPU TIME: 1363.628126 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 12.730770 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.583682 s ] [ CPU TIME: 1363.628368 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 0.2221217235888965 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.77077964 +# PT2 -0.50549824 0.00000000 +# rPT2 -0.44639426 0.00000000 +# +# E+PT2 -229.27627788 0.00000000 +# E+rPT2 -229.21717389 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.165872335396737E-002 + E = -228.770779638551 + Variance = 2.08325085906776 + PT norm = 0.363872362293641 + PT2 = -0.505498236753683 + rPT2 = -0.446394255297331 + E+PT2 = -229.276277875305 +/- 0.000000000000000E+000 + E+rPT2 = -229.217173893848 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -857.963788314359 + Vee = 239.344775694096 + Vecp = 0.000000000000000E+000 + T = 228.740003142760 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4718 -229.33593747 + -0.4981 -229.33410174 + -0.5232 -229.33862800 + -0.5498 -229.33062022 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.731880 GB ] [ VIRT MEM : 36.749020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.658418 s ] [ CPU TIME: 1437.181434 s ] <<<<< .. + +* Energy of state 1 -228.8089454216766 +* S^2 of state 1 0.6458585930311921E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 47 +* Number of unique alpha determinants 46 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.732132 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.464877 s ] [ CPU TIME: 1468.714690 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 12.732132 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.465263 s ] [ CPU TIME: 1468.743000 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8089454216766 + +.. >>>>> [ RES MEM : 12.732132 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.592293 s ] [ CPU TIME: 1504.541526 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 12.732132 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.592595 s ] [ CPU TIME: 1504.541775 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) 0.5248448252677918E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 76 -229.2766478795 0.00 1.9685094511 0.1199359474 0.7279 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.733204 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.583647 s ] [ CPU TIME: 1589.526411 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 12.733204 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.583936 s ] [ CPU TIME: 1589.526650 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 0.2839834659065160 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.80894542 +# PT2 -0.46770246 0.00000000 +# rPT2 -0.41761536 0.00000000 +# +# E+PT2 -229.27664788 0.00000000 +# E+rPT2 -229.22656079 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 6.458585930311921E-003 + E = -228.808945421677 + Variance = 1.96850945112550 + PT norm = 0.346317697212397 + PT2 = -0.467702457869671 + rPT2 = -0.417615363587916 + E+PT2 = -229.276647879546 +/- 0.000000000000000E+000 + E+rPT2 = -229.226560785265 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -857.989997925573 + Vee = 239.291401817004 + Vecp = 0.000000000000000E+000 + T = 228.781420847940 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4464 -229.36277555 + -0.4718 -229.35101788 + -0.4981 -229.34445941 + -0.5232 -229.34417204 + -0.5498 -229.33736161 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.734264 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.788017 s ] [ CPU TIME: 1650.246349 s ] <<<<< .. + +* Energy of state 1 -228.8534920535729 +* S^2 of state 1 0.7878553758968067E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 87 +* Number of unique alpha determinants 88 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.734440 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.240581 s ] [ CPU TIME: 1675.247351 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 12.734440 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.240968 s ] [ CPU TIME: 1675.275655 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8534920535729 + +.. >>>>> [ RES MEM : 12.734440 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.377460 s ] [ CPU TIME: 1711.134853 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 12.734440 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.377761 s ] [ CPU TIME: 1711.135102 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) 0.6114882230758667E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 140 -229.2698586444 0.368E-02 1.7882261128 0.1051307381 1.0190 + 154 -229.2747793588 0.00 1.8091739812 0.1060004686 1.1433 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.734787 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 136.291823 s ] [ CPU TIME: 1833.736132 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 12.734787 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 136.292117 s ] [ CPU TIME: 1833.736375 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 0.3555794397175895 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.85349205 +# PT2 -0.42128731 0.00000000 +# rPT2 -0.38091060 0.00000000 +# +# E+PT2 -229.27477936 0.00000000 +# E+rPT2 -229.23440266 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 7.878553758968067E-003 + E = -228.853492053573 + Variance = 1.80917398117032 + PT norm = 0.325577131501532 + PT2 = -0.421287305230911 + rPT2 = -0.380910602850516 + E+PT2 = -229.274779358804 +/- 0.000000000000000E+000 + E+rPT2 = -229.234402656423 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -857.992602304682 + Vee = 239.219552029497 + Vecp = 0.000000000000000E+000 + T = 228.811328382661 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4176 -229.31578316 + -0.4464 -229.33430171 + -0.4718 -229.33732312 + -0.4981 -229.33736649 + -0.5232 -229.33884099 + -0.5498 -229.33546057 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.742996 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.477233 s ] [ CPU TIME: 1910.174805 s ] <<<<< .. + +* Energy of state 1 -228.9016550014650 +* S^2 of state 1 0.1534311319640694E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 138 +* Number of unique alpha determinants 138 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.743179 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.029181 s ] [ CPU TIME: 1944.771954 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 12.743179 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.029570 s ] [ CPU TIME: 1944.799967 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.9016550014650 + +.. >>>>> [ RES MEM : 12.743179 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.559304 s ] [ CPU TIME: 1986.897028 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 12.743179 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.559610 s ] [ CPU TIME: 1986.897281 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) 0.7847750186920166E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 136 -229.2702349153 0.395E-02 1.6220613160 0.0905573360 1.0099 + 313 -229.2756160041 0.00 1.6605108570 0.0911708641 1.8282 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.743351 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.553419 s ] [ CPU TIME: 2153.488556 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 12.743351 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.553754 s ] [ CPU TIME: 2153.488840 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 0.4298129707610339 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.90165500 +# PT2 -0.37396100 0.00000000 +# rPT2 -0.34271535 0.00000000 +# +# E+PT2 -229.27561600 0.00000000 +# E+rPT2 -229.24437035 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.534311319640694E-002 + E = -228.901655001465 + Variance = 1.66051085702921 + PT norm = 0.301945134336928 + PT2 = -0.373961002596852 + rPT2 = -0.342715348148750 + E+PT2 = -229.275616004062 +/- 0.000000000000000E+000 + E+rPT2 = -229.244370349614 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.021490734235 + Vee = 239.158254869068 + Vecp = 0.000000000000000E+000 + T = 228.853351024751 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3809 -229.33380768 + -0.4176 -229.32562490 + -0.4464 -229.33230751 + -0.4718 -229.33450101 + -0.4981 -229.33511821 + -0.5232 -229.33648810 + -0.5498 -229.33459113 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.755398 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.909002 s ] [ CPU TIME: 2223.310404 s ] <<<<< .. + +* Energy of state 1 -228.9597874422432 +* S^2 of state 1 0.1613169387755102E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 200 +* Number of unique alpha determinants 200 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.755402 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.435450 s ] [ CPU TIME: 2247.028378 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 12.755402 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.435851 s ] [ CPU TIME: 2247.056933 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.9597874422432 + +.. >>>>> [ RES MEM : 12.755402 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166.555638 s ] [ CPU TIME: 2282.425386 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 12.755402 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166.555929 s ] [ CPU TIME: 2282.425625 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) 0.1131348609924316E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.1924480867 0.835E-01 1.1571720793 0.0538311709 1.0964 + 361 -229.2778768444 0.396E-02 1.4839817130 0.0749924506 2.1270 + 594 -229.2793091080 0.325E-02 1.4812565884 0.0753944945 3.1570 + 630 -229.2793985213 0.00 1.4741215221 0.0756100288 3.3328 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.753002 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178.533685 s ] [ CPU TIME: 2556.195782 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 12.753002 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178.533982 s ] [ CPU TIME: 2556.196026 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 0.5157515179837435 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.95978744 +# PT2 -0.31961108 0.00000000 +# rPT2 -0.29714401 0.00000000 +# +# E+PT2 -229.27939852 0.00000000 +# E+rPT2 -229.25693145 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.613169387755102E-002 + E = -228.959787442243 + Variance = 1.47412152214635 + PT norm = 0.274972778206137 + PT2 = -0.319611079007427 + rPT2 = -0.297144011735879 + E+PT2 = -229.279398521251 +/- 0.000000000000000E+000 + E+rPT2 = -229.256931453979 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.031988589638 + Vee = 239.077001512746 + Vecp = 0.000000000000000E+000 + T = 228.886969795697 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3427 -229.33883506 + -0.3809 -229.33681842 + -0.4176 -229.33175795 + -0.4464 -229.33405760 + -0.4718 -229.33504323 + -0.4981 -229.33534159 + -0.5232 -229.33620767 + =========== =================== + +* Number of unique alpha determinants 338 +* Number of unique beta determinants 337 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 12.753578 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.599654 s ] [ CPU TIME: 2629.206865 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 12.753578 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.600742 s ] [ CPU TIME: 2629.271486 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 12.753578 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.601913 s ] [ CPU TIME: 2629.355221 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 12.753578 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.602696 s ] [ CPU TIME: 2629.411170 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.753578 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.603057 s ] [ CPU TIME: 2629.437175 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) 0.2820622175931931E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -228.9600063077 0.016195 0.142E-01 + 2 -229.0177865780 0.016311 0.217E-03 + 3 -229.0186258531 0.016556 0.971E-05 + 4 -229.0186676277 0.016636 0.521E-06 + 5 -229.0186691873 0.016627 0.248E-07 + 6 -229.0186692851 0.016623 0.129E-08 + 7 -229.0186692905 0.016621 0.699E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.755035 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.643687 s ] [ CPU TIME: 2632.336267 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.755035 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.644085 s ] [ CPU TIME: 2632.365165 s ] <<<<< .. + +* Energy of state 1 -229.0186692904880 +* S^2 of state 1 0.1662144714138146E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.755058 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.537067 s ] [ CPU TIME: 2685.589344 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 12.755058 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.537421 s ] [ CPU TIME: 2685.616035 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -229.0186692904880 + +.. >>>>> [ RES MEM : 12.755058 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.043706 s ] [ CPU TIME: 2727.679107 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 12.755058 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.044001 s ] [ CPU TIME: 2727.679349 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1824638843536377E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.2857858383 0.524E-04 1.2865201453 0.0610780331 1.8163 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.753696 GB ] [ VIRT MEM : 36.887226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.192156 s ] [ CPU TIME: 2927.537093 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 12.753696 GB ] [ VIRT MEM : 36.887226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.192454 s ] [ CPU TIME: 2927.537341 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 49 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5984369529775269 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.01866929 +# PT2 -0.26725657 0.00015368 +# rPT2 -0.25187179 0.00014483 +# +# E+PT2 -229.28592587 0.00015368 +# E+rPT2 -229.27054108 0.00014483 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.662144714138146E-002 + E = -229.018669290488 + Variance = 1.28868186447769 + PT norm = 0.247147335638685 + PT2 = -0.267256574962223 + rPT2 = -0.251871791197981 + E+PT2 = -229.285925865450 +/- 1.536800570760004E-004 + E+rPT2 = -229.270541081686 +/- 1.448333731456806E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.025932512953 + Vee = 238.984465747354 + Vecp = 0.000000000000000E+000 + T = 228.914567636159 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2971 -229.34625818 + -0.3427 -229.34290856 + -0.3809 -229.34060878 + -0.4176 -229.33676538 + -0.4464 -229.33725307 + -0.4718 -229.33741122 + -0.4981 -229.33729637 + =========== =================== + +* Number of unique alpha determinants 604 +* Number of unique beta determinants 603 + +.. >>>>> [ RES MEM : 12.753815 GB ] [ VIRT MEM : 36.887226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.240521 s ] [ CPU TIME: 3004.773721 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) 0.5303967744112015E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.0187305253 0.016591 0.139E-01 + 2 -229.0720511476 0.015246 0.267E-03 + 3 -229.0730697091 0.015574 0.265E-04 + 4 -229.0731368967 0.015457 0.515E-05 + 5 -229.0731434883 0.015456 0.175E-06 + 6 -229.0731440217 0.015452 0.790E-08 + 7 -229.0731440535 0.015449 0.588E-09 + 8 -229.0731440559 0.015448 0.462E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.756516 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.304858 s ] [ CPU TIME: 3009.373812 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.756516 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.305231 s ] [ CPU TIME: 3009.401759 s ] <<<<< .. + +* Energy of state 1 -229.0731440559406 +* S^2 of state 1 0.1544819923848323E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.756565 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.536444 s ] [ CPU TIME: 3055.752351 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 12.756565 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.536847 s ] [ CPU TIME: 3055.781571 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -229.0731440559406 + +.. >>>>> [ RES MEM : 12.756565 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.065441 s ] [ CPU TIME: 3097.875400 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 12.756565 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.065754 s ] [ CPU TIME: 3097.875658 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3210974931716919E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.2967622272 0.470E-03 1.1510609130 0.0483121387 3.3618 + 14 -229.2968329728 0.115E-03 1.1503505170 0.0483441928 4.3671 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.783127 GB ] [ VIRT MEM : 36.914600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 223.372864 s ] [ CPU TIME: 3473.684723 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 12.783127 GB ] [ VIRT MEM : 36.914600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 223.373161 s ] [ CPU TIME: 3473.684968 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 63 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6682326277733430 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.07314406 +# PT2 -0.22372221 0.00006704 +# rPT2 -0.21340482 0.00006395 +# +# E+PT2 -229.29686626 0.00006704 +# E+rPT2 -229.28654887 0.00006395 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.544819923848323E-002 + E = -229.073144055941 + Variance = 1.15074041222953 + PT norm = 0.219878537589419 + PT2 = -0.223722208215719 + rPT2 = -0.213404817015714 + E+PT2 = -229.296866264156 +/- 6.704338944128543E-005 + E+rPT2 = -229.286548872956 +/- 6.395155121138090E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.041211984131 + Vee = 238.916260872673 + Vecp = 0.000000000000000E+000 + T = 228.943577216566 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2519 -229.37535596 + -0.2971 -229.36083225 + -0.3427 -229.35364521 + -0.3809 -229.34951876 + -0.4176 -229.34521917 + -0.4464 -229.34426124 + -0.4718 -229.34351043 + =========== =================== + +* Number of unique alpha determinants 1070 +* Number of unique beta determinants 1070 + +.. >>>>> [ RES MEM : 12.783398 GB ] [ VIRT MEM : 36.914600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 227.640780 s ] [ CPU TIME: 3539.275549 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) 0.1007568463683128E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.0731660585 0.015457 0.133E-01 + 2 -229.1268256635 0.012878 0.317E-03 + 3 -229.1279404563 0.013159 0.497E-04 + 4 -229.1280166735 0.013024 0.851E-05 + 5 -229.1280279755 0.013037 0.442E-06 + 6 -229.1280294735 0.013042 0.502E-07 + 7 -229.1280296554 0.013046 0.554E-08 + 8 -229.1280296766 0.013046 0.602E-09 + 9 -229.1280296789 0.013046 0.589E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.791294 GB ] [ VIRT MEM : 37.104549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 227.731120 s ] [ CPU TIME: 3545.749646 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.789841 GB ] [ VIRT MEM : 37.102249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 227.731803 s ] [ CPU TIME: 3545.798910 s ] <<<<< .. + +* Energy of state 1 -229.1280296788918 +* S^2 of state 1 0.1304622467099120E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.790798 GB ] [ VIRT MEM : 37.106644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.256664 s ] [ CPU TIME: 3573.610061 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 12.790798 GB ] [ VIRT MEM : 37.106644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.257067 s ] [ CPU TIME: 3573.639551 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 78 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -229.1280296788918 + +.. >>>>> [ RES MEM : 12.791283 GB ] [ VIRT MEM : 37.106644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 233.401881 s ] [ CPU TIME: 3609.431657 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 12.791283 GB ] [ VIRT MEM : 37.106644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 233.402184 s ] [ CPU TIME: 3609.431907 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 78 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5983608365058899E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3101577726 0.582E-03 1.0183638026 0.0363958471 6.4578 + 20 -229.3103000008 0.149E-03 1.0185719591 0.0364220647 7.5799 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.852234 GB ] [ VIRT MEM : 37.159214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.198521 s ] [ CPU TIME: 4228.125491 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 12.852234 GB ] [ VIRT MEM : 37.159214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.198828 s ] [ CPU TIME: 4228.125745 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 78 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7339619089021255 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.12802968 +# PT2 -0.18209091 0.00015656 +# rPT2 -0.17569469 0.00015106 +# +# E+PT2 -229.31012059 0.00015656 +# E+rPT2 -229.30372437 0.00015106 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.304622467099120E-002 + E = -229.128029678892 + Variance = 1.01674970587454 + PT norm = 0.190801653489438 + PT2 = -0.182090907831368 + rPT2 = -0.175694694856374 + E+PT2 = -229.310120586723 +/- 1.565618692810340E-004 + E+rPT2 = -229.303724373748 +/- 1.510624016161684E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.165117342065 + Vee = 238.918974708652 + Vecp = 0.000000000000000E+000 + T = 229.009883115569 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2134 -229.38374651 + -0.2519 -229.37999477 + -0.2971 -229.37010273 + -0.3427 -229.36288929 + -0.3809 -229.35819213 + -0.4176 -229.35375083 + -0.4464 -229.35195912 + =========== =================== + +* Number of unique alpha determinants 2027 +* Number of unique beta determinants 2027 + +.. >>>>> [ RES MEM : 12.852871 GB ] [ VIRT MEM : 37.159214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.616324 s ] [ CPU TIME: 4316.586402 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) 0.1969297230243683E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.1280342924 0.013054 0.108E-01 + 2 -229.1737771897 0.010408 0.259E-03 + 3 -229.1747858226 0.010769 0.344E-04 + 4 -229.1748571238 0.010783 0.671E-05 + 5 -229.1748676922 0.010846 0.984E-06 + 6 -229.1748699675 0.010872 0.850E-07 + 7 -229.1748703167 0.010880 0.122E-07 + 8 -229.1748703682 0.010879 0.179E-08 + 9 -229.1748703753 0.010879 0.217E-09 + 10 -229.1748703761 0.010878 0.196E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.868633 GB ] [ VIRT MEM : 37.394993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.838698 s ] [ CPU TIME: 4332.539817 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.865437 GB ] [ VIRT MEM : 37.390404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.839575 s ] [ CPU TIME: 4332.603035 s ] <<<<< .. + +* Energy of state 1 -229.1748703760869 +* S^2 of state 1 0.1087820117689722E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.866432 GB ] [ VIRT MEM : 37.388580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.306093 s ] [ CPU TIME: 4367.068650 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 12.866432 GB ] [ VIRT MEM : 37.388580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.306519 s ] [ CPU TIME: 4367.099081 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 90 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -229.1748703760869 + +.. >>>>> [ RES MEM : 12.865898 GB ] [ VIRT MEM : 37.387352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 263.436535 s ] [ CPU TIME: 4403.008263 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 12.865898 GB ] [ VIRT MEM : 37.387352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 263.436850 s ] [ CPU TIME: 4403.008525 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 90 +* pt2_n_tasks_max 2 +* Number of tasks 10523 +* Number of fragmented tasks 283 +* Number of threads for PT2 72 +* Memory (Gb) 0.1153249919414520 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3218613265 0.128E-02 0.8927819582 0.0270929925 6.4677 + 9 -229.3223072832 0.412E-03 0.8975029664 0.0271255279 7.9034 + 14 -229.3221715859 0.392E-03 0.8956353491 0.0271204690 9.2744 + 19 -229.3223717820 0.316E-03 0.8985590389 0.0271262797 10.3369 + 22 -229.3225742374 0.299E-03 0.9001489582 0.0271518102 11.7459 + 28 -229.3224443703 0.210E-03 0.8987676800 0.0271401828 12.8706 + 30 -229.3224767374 0.179E-03 0.8989663340 0.0271453546 13.9518 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.014889 GB ] [ VIRT MEM : 37.525009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.285335 s ] [ CPU TIME: 5430.006925 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.014889 GB ] [ VIRT MEM : 37.525009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.285640 s ] [ CPU TIME: 5430.007199 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 90 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7871860628385002 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.17487038 +# PT2 -0.14760636 0.00017874 +# rPT2 -0.14370543 0.00017401 +# +# E+PT2 -229.32247674 0.00017874 +# E+rPT2 -229.31857580 0.00017401 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.087820117689722E-002 + E = -229.174870376087 + Variance = 0.898966334043991 + PT norm = 0.164758473509065 + PT2 = -0.147606361319605 + rPT2 = -0.143705426558724 + E+PT2 = -229.322476737406 +/- 1.787376373058297E-004 + E+rPT2 = -229.318575802646 +/- 1.740139664815471E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.116458657773 + Vee = 238.824705638303 + Vecp = 0.000000000000000E+000 + T = 229.008652804432 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1757 -229.38529289 + -0.2134 -229.38453660 + -0.2519 -229.38212108 + -0.2971 -229.37520780 + -0.3427 -229.36907118 + -0.3809 -229.36463186 + -0.4176 -229.36046180 + =========== =================== + +* Number of unique alpha determinants 3882 +* Number of unique beta determinants 3882 + +.. >>>>> [ RES MEM : 13.015301 GB ] [ VIRT MEM : 37.525009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 289.534758 s ] [ CPU TIME: 5494.691076 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) 0.3875325247645378E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.1748730881 0.010872 0.848E-02 + 2 -229.2122726594 0.006790 0.298E-03 + 3 -229.2132564668 0.006836 0.613E-04 + 4 -229.2133481364 0.006739 0.953E-05 + 5 -229.2133655668 0.006702 0.792E-06 + 6 -229.2133684330 0.006673 0.895E-07 + 7 -229.2133688116 0.006662 0.114E-07 + 8 -229.2133688621 0.006659 0.158E-08 + 9 -229.2133688689 0.006658 0.219E-09 + 10 -229.2133688698 0.006658 0.262E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.042599 GB ] [ VIRT MEM : 37.858395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 290.102479 s ] [ CPU TIME: 5535.453788 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.032558 GB ] [ VIRT MEM : 37.844524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 290.104192 s ] [ CPU TIME: 5535.577236 s ] <<<<< .. + +* Energy of state 1 -229.2133688698277 +* S^2 of state 1 0.6657801233684976E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.030899 GB ] [ VIRT MEM : 37.839153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 296.485651 s ] [ CPU TIME: 5585.827834 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.030899 GB ] [ VIRT MEM : 37.839153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 296.486042 s ] [ CPU TIME: 5585.855623 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -229.2133688698277 + +.. >>>>> [ RES MEM : 13.030140 GB ] [ VIRT MEM : 37.835243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 298.616098 s ] [ CPU TIME: 5621.535314 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.030140 GB ] [ VIRT MEM : 37.835243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 298.616440 s ] [ CPU TIME: 5621.535601 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21152 +* Number of fragmented tasks 336 +* Number of threads for PT2 72 +* Memory (Gb) 0.2262656152248383 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3337154369 0.220E-03 0.7959783336 0.0202217527 8.3403 + 6 -229.3336123829 0.308E-03 0.7946402030 0.0202130439 9.7329 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.292824 GB ] [ VIRT MEM : 38.063602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 318.639364 s ] [ CPU TIME: 6486.906600 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.292824 GB ] [ VIRT MEM : 38.063602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 318.639734 s ] [ CPU TIME: 6486.906913 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 0.8284417788962408 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.21336887 +# PT2 -0.12043904 0.00030985 +# rPT2 -0.11805035 0.00030370 +# +# E+PT2 -229.33380791 0.00030985 +# E+rPT2 -229.33141922 0.00030370 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 6.657801233684976E-003 + E = -229.213368869828 + Variance = 0.796586659191533 + PT norm = 0.142247801769098 + PT2 = -0.120439035202375 + rPT2 = -0.118050352763782 + E+PT2 = -229.333807905030 +/- 3.098497836059084E-004 + E+rPT2 = -229.331419222592 +/- 3.037044941201742E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.094329756983 + Vee = 238.756560710685 + Vecp = 0.000000000000000E+000 + T = 229.016170337519 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1437 -229.39051748 + -0.1757 -229.38786768 + -0.2134 -229.38640227 + -0.2519 -229.38427501 + -0.2971 -229.37892303 + -0.3427 -229.37369646 + -0.3809 -229.36965332 + =========== =================== + +* Number of unique alpha determinants 7483 +* Number of unique beta determinants 7486 + +.. >>>>> [ RES MEM : 13.295197 GB ] [ VIRT MEM : 38.063602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 326.516293 s ] [ CPU TIME: 6585.538883 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) 0.7656067237257957E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2133696087 0.006658 0.590E-02 + 2 -229.2411445284 0.004506 0.281E-03 + 3 -229.2418550578 0.004612 0.674E-04 + 4 -229.2419423543 0.004612 0.558E-05 + 5 -229.2419569493 0.004610 0.393E-06 + 6 -229.2419586742 0.004609 0.478E-07 + 7 -229.2419588860 0.004608 0.681E-08 + 8 -229.2419589163 0.004608 0.107E-08 + 9 -229.2419589211 0.004607 0.158E-09 + 10 -229.2419589218 0.004607 0.201E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.338512 GB ] [ VIRT MEM : 38.108463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 328.153982 s ] [ CPU TIME: 6703.093717 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.318459 GB ] [ VIRT MEM : 38.080624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 328.156847 s ] [ CPU TIME: 6703.299811 s ] <<<<< .. + +* Energy of state 1 -229.2419589218215 +* S^2 of state 1 0.4606838240856809E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.305202 GB ] [ VIRT MEM : 38.065887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 332.036956 s ] [ CPU TIME: 6763.180230 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 13.305202 GB ] [ VIRT MEM : 38.065887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 332.037464 s ] [ CPU TIME: 6763.216611 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -229.2419589218215 + +.. >>>>> [ RES MEM : 13.306454 GB ] [ VIRT MEM : 38.065887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 334.558717 s ] [ CPU TIME: 6805.822487 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 13.306454 GB ] [ VIRT MEM : 38.065887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 334.559116 s ] [ CPU TIME: 6805.822827 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 46668 +* Number of fragmented tasks 4712 +* Number of threads for PT2 72 +* Memory (Gb) 0.4481462657451630 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3441935446 0.134E-02 0.7235614046 0.0157690115 9.4407 + 5 -229.3435471224 0.805E-03 0.7208716023 0.0156444875 11.5729 + 6 -229.3438064203 0.793E-03 0.7244302316 0.0156663228 13.2003 + 7 -229.3441770205 0.720E-03 0.7285072080 0.0156995348 14.3860 + 8 -229.3439467958 0.687E-03 0.7270368696 0.0156599451 16.0251 + 11 -229.3439574282 0.489E-03 0.7284851556 0.0156425360 17.0311 + 12 -229.3442003789 0.485E-03 0.7300724001 0.0156809353 19.0631 + 14 -229.3441194239 0.496E-03 0.7283074490 0.0156881434 20.3881 + 15 -229.3441460372 0.462E-03 0.7279141109 0.0157002309 21.6083 + 19 -229.3440390223 0.317E-03 0.7269286030 0.0156857604 24.1759 + 24 -229.3440337981 0.240E-03 0.7270269691 0.0156821364 26.0111 + 27 -229.3439019262 0.243E-03 0.7252136687 0.0156758370 28.0221 + 28 -229.3439238375 0.235E-03 0.7250185392 0.0156843954 29.0894 + 29 -229.3439934795 0.227E-03 0.7256858190 0.0156924116 30.3521 + 32 -229.3440213824 0.198E-03 0.7259958610 0.0156953737 32.2254 + 34 -229.3440146339 0.190E-03 0.7257200180 0.0156974542 34.1274 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.599361 GB ] [ VIRT MEM : 38.307198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 377.781677 s ] [ CPU TIME: 9317.831680 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 13.599361 GB ] [ VIRT MEM : 38.307198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 377.782079 s ] [ CPU TIME: 9317.832024 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 0.8561643004584674 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.24195892 +# PT2 -0.10215269 0.00017332 +# rPT2 -0.10057265 0.00017064 +# +# E+PT2 -229.34411161 0.00017332 +# E+rPT2 -229.34253158 0.00017064 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 4.606838240856809E-003 + E = -229.241958921822 + Variance = 0.726502164365699 + PT norm = 0.125340919753832 + PT2 = -0.102152685717857 + rPT2 = -0.100572654500940 + E+PT2 = -229.344111607539 +/- 1.733165137812393E-004 + E+rPT2 = -229.342531576323 +/- 1.706357668164673E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.101057511767 + Vee = 238.715671260538 + Vecp = 0.000000000000000E+000 + T = 229.035197490456 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1181 -229.40647586 + -0.1437 -229.39742934 + -0.1757 -229.39275388 + -0.2134 -229.39008809 + -0.2519 -229.38759567 + -0.2971 -229.38282187 + -0.3427 -229.37806436 + =========== =================== + +* Number of unique alpha determinants 14262 +* Number of unique beta determinants 14255 + +.. >>>>> [ RES MEM : 13.604408 GB ] [ VIRT MEM : 38.307198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.334971 s ] [ CPU TIME: 9426.953625 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) 0.1508993171155453 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2419594559 0.004607 0.401E-02 + 2 -229.2623937198 0.003289 0.246E-03 + 3 -229.2629694655 0.003378 0.551E-04 + 4 -229.2630479351 0.003388 0.507E-05 + 5 -229.2630623214 0.003384 0.458E-06 + 6 -229.2630645267 0.003384 0.785E-07 + 7 -229.2630649178 0.003385 0.147E-07 + 8 -229.2630649892 0.003385 0.233E-08 + 9 -229.2630650000 0.003385 0.314E-09 + 10 -229.2630650014 0.003385 0.417E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.687298 GB ] [ VIRT MEM : 38.405926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.037109 s ] [ CPU TIME: 9764.666420 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.647163 GB ] [ VIRT MEM : 38.350254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.042640 s ] [ CPU TIME: 9765.064681 s ] <<<<< .. + +* Energy of state 1 -229.2630650013845 +* S^2 of state 1 0.3384535264101048E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.616505 GB ] [ VIRT MEM : 38.315056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 391.026478 s ] [ CPU TIME: 9833.754645 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 13.616505 GB ] [ VIRT MEM : 38.315056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 391.027076 s ] [ CPU TIME: 9833.797380 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -229.2630650013845 + +.. >>>>> [ RES MEM : 13.626175 GB ] [ VIRT MEM : 38.324844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 393.591537 s ] [ CPU TIME: 9877.231557 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 13.626175 GB ] [ VIRT MEM : 38.324844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 393.592036 s ] [ CPU TIME: 9877.231996 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 95604 +* Number of fragmented tasks 5783 +* Number of threads for PT2 72 +* Memory (Gb) 0.8919075667858124 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3516657978 0.145E-02 0.6617450303 0.0127068974 15.5675 + 4 -229.3513098458 0.125E-02 0.6597678315 0.0126605983 16.9895 + 5 -229.3517160682 0.105E-02 0.6659909062 0.0126703016 20.0105 + 6 -229.3517431902 0.734E-03 0.6673061390 0.0126522873 21.7535 + 7 -229.3519039401 0.637E-03 0.6680030883 0.0126886631 23.5785 + 8 -229.3513562102 0.771E-03 0.6631648341 0.0126228823 25.7845 + 9 -229.3512009691 0.696E-03 0.6604476227 0.0126254263 27.2055 + 10 -229.3512713396 0.602E-03 0.6602527913 0.0126479065 28.2654 + 12 -229.3514908176 0.513E-03 0.6640452021 0.0126452348 29.4345 + 14 -229.3515165839 0.430E-03 0.6635147528 0.0126582959 32.4117 + 17 -229.3516979095 0.373E-03 0.6653012766 0.0126747910 34.0670 + 19 -229.3514651473 0.389E-03 0.6632259538 0.0126478753 37.4427 + 20 -229.3514652979 0.354E-03 0.6639010805 0.0126387002 39.2346 + 24 -229.3512565766 0.313E-03 0.6619893580 0.0126153423 41.3480 + 27 -229.3514122456 0.320E-03 0.6632879190 0.0126356558 43.2525 + 28 -229.3514027591 0.321E-03 0.6628577645 0.0126388551 46.3334 + 30 -229.3514773253 0.296E-03 0.6635269736 0.0126470094 48.1155 + 32 -229.3515453331 0.274E-03 0.6637785796 0.0126598212 50.4457 + 34 -229.3515579732 0.273E-03 0.6636988472 0.0126639486 52.4616 + 37 -229.3516692232 0.258E-03 0.6650141187 0.0126726273 54.0935 + 39 -229.3516770874 0.244E-03 0.6652231820 0.0126720198 55.6565 + 40 -229.3517267946 0.243E-03 0.6659345835 0.0126743936 56.7025 + 42 -229.3517271789 0.234E-03 0.6658551347 0.0126760286 57.8745 + 43 -229.3517025090 0.230E-03 0.6656408284 0.0126730087 59.4157 + 45 -229.3517153077 0.213E-03 0.6660389938 0.0126707267 60.4975 + 47 -229.3516225361 0.210E-03 0.6651752912 0.0126607090 62.1655 + 50 -229.3517033468 0.207E-03 0.6659590836 0.0126689715 64.7306 + 51 -229.3517070344 0.203E-03 0.6659495395 0.0126699028 65.7385 + 55 -229.3516717928 0.188E-03 0.6652635803 0.0126712107 67.1853 + 58 -229.3516567118 0.171E-03 0.6650385344 0.0126703987 68.4125 + 60 -229.3516814070 0.163E-03 0.6652661321 0.0126739319 69.6338 + 63 -229.3517612472 0.163E-03 0.6660627768 0.0126819141 71.2565 + 67 -229.3518012319 0.150E-03 0.6666736194 0.0126834262 72.2879 + 69 -229.3518051782 0.144E-03 0.6667151048 0.0126843066 73.6220 + 70 -229.3517953804 0.143E-03 0.6665980408 0.0126835474 75.4197 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.304726 GB ] [ VIRT MEM : 38.896481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 477.341494 s ] [ CPU TIME: 15305.254365 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 14.304726 GB ] [ VIRT MEM : 38.896481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 477.341972 s ] [ CPU TIME: 15305.254801 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 0.8761217853863088 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.26306500 +# PT2 -0.08874065 0.00014074 +# rPT2 -0.08762917 0.00013898 +# +# E+PT2 -229.35180566 0.00014074 +# E+rPT2 -229.35069417 0.00013898 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 3.384535264101048E-003 + E = -229.263065001384 + Variance = 0.666754278110814 + PT norm = 0.112623097638764 + PT2 = -8.874065447227689E-002 + rPT2 = -8.762916940676108E-002 + E+PT2 = -229.351805655857 +/- 1.407406515311864E-004 + E+rPT2 = -229.350694170791 +/- 1.389778615989040E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.079186805631 + Vee = 238.659271512301 + Vecp = 0.000000000000000E+000 + T = 229.048620452994 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1006 -229.40595605 + -0.1181 -229.40624179 + -0.1437 -229.40032193 + -0.1757 -229.39583830 + -0.2134 -229.39288567 + -0.2519 -229.39029528 + -0.2971 -229.38594817 + =========== =================== + +* Number of unique beta determinants 26716 +* Number of unique alpha determinants 26713 + +.. >>>>> [ RES MEM : 14.319447 GB ] [ VIRT MEM : 38.899448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 489.799983 s ] [ CPU TIME: 15506.359730 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) 0.2963329441845417 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2630651130 0.003385 0.260E-02 + 2 -229.2772229330 0.002457 0.185E-03 + 3 -229.2776571388 0.002503 0.416E-04 + 4 -229.2777221541 0.002504 0.460E-05 + 5 -229.2777358043 0.002490 0.460E-06 + 6 -229.2777381335 0.002489 0.892E-07 + 7 -229.2777386006 0.002490 0.191E-07 + 8 -229.2777386976 0.002490 0.331E-08 + 9 -229.2777387126 0.002490 0.460E-09 + 10 -229.2777387147 0.002490 0.678E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.510902 GB ] [ VIRT MEM : 39.123116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 574.002612 s ] [ CPU TIME: 16663.600774 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.430473 GB ] [ VIRT MEM : 39.012268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 574.013624 s ] [ CPU TIME: 16664.391977 s ] <<<<< .. + +* Energy of state 1 -229.2777387146714 +* S^2 of state 1 0.2489882762096689E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.332066 GB ] [ VIRT MEM : 38.910156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 577.039126 s ] [ CPU TIME: 16743.554847 s ] <<<<< .. + +* Number of generators 163832 + +.. >>>>> [ RES MEM : 14.332066 GB ] [ VIRT MEM : 38.910156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 577.039932 s ] [ CPU TIME: 16743.613016 s ] <<<<< .. + +* Number of selectors 163832 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -229.2777387146714 + +.. >>>>> [ RES MEM : 14.355225 GB ] [ VIRT MEM : 38.930183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.217775 s ] [ CPU TIME: 16782.521719 s ] <<<<< .. + +* Number of generators 163832 + +.. >>>>> [ RES MEM : 14.355225 GB ] [ VIRT MEM : 38.930183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.218438 s ] [ CPU TIME: 16782.522323 s ] <<<<< .. + +* Number of selectors 163832 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 188704 +* Number of fragmented tasks 6696 +* Number of threads for PT2 72 +* Memory (Gb) 1.779429952204227 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3586578008 0.177E-02 0.6315164732 0.0109475327 28.2497 + 4 -229.3582623122 0.132E-02 0.6329271541 0.0108397057 30.2082 + 5 -229.3578033441 0.119E-02 0.6272292077 0.0108062592 32.4784 + 6 -229.3576669582 0.918E-03 0.6279412588 0.0107605276 36.0472 + 7 -229.3581365900 0.914E-03 0.6331524927 0.0108026441 40.1710 + 8 -229.3579482236 0.761E-03 0.6291741896 0.0108136707 43.7966 + 9 -229.3576757545 0.749E-03 0.6259362878 0.0107949571 46.2192 + 11 -229.3578164983 0.673E-03 0.6276318768 0.0108072343 49.7462 + 12 -229.3577432835 0.624E-03 0.6264299627 0.0108079770 52.1112 + 15 -229.3573941404 0.510E-03 0.6224713549 0.0107743645 57.0962 + 17 -229.3575840169 0.508E-03 0.6247077130 0.0107877000 58.9768 + 18 -229.3576031352 0.479E-03 0.6247666915 0.0107908175 60.9052 + 19 -229.3575669678 0.472E-03 0.6239731665 0.0107936207 64.0282 + 20 -229.3575276919 0.440E-03 0.6230558398 0.0107974839 67.7142 + 24 -229.3575274382 0.416E-03 0.6232730785 0.0107939748 69.2525 + 26 -229.3575084201 0.385E-03 0.6235527399 0.0107865372 71.1062 + 27 -229.3575514062 0.377E-03 0.6239288582 0.0107917413 76.0392 + 29 -229.3576419087 0.351E-03 0.6244834809 0.0108048526 78.2572 + 30 -229.3576180253 0.338E-03 0.6242233705 0.0108016272 81.1095 + 31 -229.3575979254 0.321E-03 0.6242017213 0.0107973541 83.6003 + 34 -229.3575659798 0.288E-03 0.6236390976 0.0107972110 88.3362 + 36 -229.3576140283 0.288E-03 0.6238899029 0.0108046372 89.9515 + 39 -229.3577193683 0.289E-03 0.6254257104 0.0108085040 91.6932 + 41 -229.3578052292 0.274E-03 0.6263881587 0.0108157313 95.8982 + 43 -229.3577855303 0.247E-03 0.6261002957 0.0108151252 99.5292 + 46 -229.3577539735 0.223E-03 0.6259582520 0.0108091656 101.7762 + 47 -229.3577738750 0.219E-03 0.6259249896 0.0108142376 105.5682 + 51 -229.3578085637 0.225E-03 0.6263188261 0.0108168429 107.3411 + 53 -229.3579047588 0.213E-03 0.6270926807 0.0108291650 108.6052 + 54 -229.3578692688 0.212E-03 0.6267580344 0.0108251749 109.9592 + 55 -229.3578378629 0.210E-03 0.6264061777 0.0108224831 111.4959 + 58 -229.3579279496 0.210E-03 0.6272122209 0.0108327795 113.3457 + 60 -229.3579278020 0.189E-03 0.6270408343 0.0108350105 116.0562 + 63 -229.3579351256 0.181E-03 0.6271712189 0.0108350702 119.8676 + 68 -229.3579006596 0.172E-03 0.6268139098 0.0108310998 121.1044 + 74 -229.3578783540 0.162E-03 0.6266213606 0.0108277241 126.8634 + 77 -229.3578847651 0.157E-03 0.6266331325 0.0108289172 129.4322 + 80 -229.3578900634 0.145E-03 0.6266321750 0.0108300421 131.5502 + 82 -229.3578722080 0.142E-03 0.6264688660 0.0108280386 134.6944 + 89 -229.3579627672 0.148E-03 0.6272144991 0.0108395838 138.6008 + 91 -229.3579199007 0.148E-03 0.6267566106 0.0108355063 140.9630 + 96 -229.3579171775 0.142E-03 0.6268182436 0.0108342524 143.5231 + 97 -229.3579277160 0.141E-03 0.6269275484 0.0108350844 146.4097 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.891956 GB ] [ VIRT MEM : 39.196873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 734.961858 s ] [ CPU TIME: 27311.873547 s ] <<<<< .. + +* Number of generators 163832 + +.. >>>>> [ RES MEM : 14.891956 GB ] [ VIRT MEM : 39.196873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 734.962545 s ] [ CPU TIME: 27311.874177 s ] <<<<< .. + +* Number of selectors 163832 +* 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 0.8888249446363922 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.27773871 +# PT2 -0.08021462 0.00013737 +# rPT2 -0.07935462 0.00013590 +# +# E+PT2 -229.35795333 0.00013737 +# E+rPT2 -229.35709333 0.00013590 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 2.489882762096689E-003 + E = -229.277738714671 + Variance = 0.627218321144305 + PT norm = 0.104103022950395 + PT2 = -8.021461601212342E-002 + rPT2 = -7.935461517999889E-002 + E+PT2 = -229.357953330684 +/- 1.373713461986701E-004 + E+rPT2 = -229.357093329851 +/- 1.358985538583931E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.064677721720 + Vee = 238.621066334537 + Vecp = 0.000000000000000E+000 + T = 229.057642833560 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0876 -229.41846253 + -0.1006 -229.41087642 + -0.1181 -229.40872309 + -0.1437 -229.40320325 + -0.1757 -229.39867324 + -0.2134 -229.39549905 + -0.2519 -229.39281156 + =========== =================== + +* Number of unique beta determinants 50556 +* Number of unique alpha determinants 50630 + +.. >>>>> [ RES MEM : 14.946117 GB ] [ VIRT MEM : 39.227646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 749.739463 s ] [ CPU TIME: 27696.433502 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) 0.5842637680470943 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2777387791 0.002490 0.154E-02 + 2 -229.2867408374 0.002142 0.117E-03 + 3 -229.2870339808 0.002204 0.277E-04 + 4 -229.2870797491 0.002213 0.372E-05 + 5 -229.2870908986 0.002200 0.402E-06 + 6 -229.2870930871 0.002200 0.899E-07 + 7 -229.2870935869 0.002202 0.207E-07 + 8 -229.2870936915 0.002202 0.373E-08 + 9 -229.2870937087 0.002202 0.602E-09 + 10 -229.2870937114 0.002202 0.103E-09 + 11 -229.2870937119 0.002202 0.184E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.994991 GB ] [ VIRT MEM : 39.321129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 866.379362 s ] [ CPU TIME: 30993.748017 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.672901 GB ] [ VIRT MEM : 38.953442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 866.446378 s ] [ CPU TIME: 30998.561658 s ] <<<<< .. + +* Energy of state 1 -229.2870937118987 +* S^2 of state 1 0.2202284642649343E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.617393 GB ] [ VIRT MEM : 38.891895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 873.855171 s ] [ CPU TIME: 31106.299810 s ] <<<<< .. + +* Number of generators 327664 + +.. >>>>> [ RES MEM : 14.617393 GB ] [ VIRT MEM : 38.891895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 873.856383 s ] [ CPU TIME: 31106.387179 s ] <<<<< .. + +* Number of selectors 327664 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -229.2870937118987 + +.. >>>>> [ RES MEM : 14.673534 GB ] [ VIRT MEM : 38.941235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 876.516026 s ] [ CPU TIME: 31153.082921 s ] <<<<< .. + +* Number of generators 327664 + +.. >>>>> [ RES MEM : 14.673534 GB ] [ VIRT MEM : 38.941235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 876.517093 s ] [ CPU TIME: 31153.083927 s ] <<<<< .. + +* Number of selectors 327664 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 368132 +* Number of fragmented tasks 7450 +* Number of threads for PT2 72 +* Memory (Gb) 3.554474939703941 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3605917453 0.834E-03 0.5845847890 0.0096553097 56.7171 + 4 -229.3606245408 0.554E-03 0.5855518470 0.0096454513 60.1719 + 5 -229.3609863498 0.612E-03 0.5897842092 0.0096757617 61.7950 + 6 -229.3614024865 0.640E-03 0.5963194030 0.0096845530 72.6530 + 7 -229.3614367715 0.538E-03 0.5959854545 0.0096941330 78.4780 + 8 -229.3609988307 0.676E-03 0.5917905054 0.0096432348 81.3029 + 10 -229.3614451716 0.667E-03 0.5956863239 0.0096935148 82.8610 + 11 -229.3614491202 0.568E-03 0.5958270022 0.0096870910 90.9139 + 12 -229.3615872989 0.561E-03 0.5972683349 0.0097031945 96.2060 + 14 -229.3615410355 0.514E-03 0.5957474558 0.0097157738 105.0691 + 18 -229.3615935380 0.404E-03 0.5973204668 0.0097063043 109.0122 + 20 -229.3613662545 0.387E-03 0.5946150359 0.0096888936 122.3887 + 24 -229.3612836338 0.323E-03 0.5939274934 0.0096769719 124.2623 + 27 -229.3611701792 0.316E-03 0.5930351888 0.0096617675 139.3630 + 30 -229.3614795563 0.332E-03 0.5960329581 0.0096964570 147.8373 + 32 -229.3613902910 0.306E-03 0.5950120675 0.0096891091 151.1079 + 35 -229.3615404220 0.290E-03 0.5958998638 0.0097123569 152.2479 + 36 -229.3616219981 0.280E-03 0.5967558395 0.0097197705 159.8899 + 38 -229.3617417578 0.268E-03 0.5980365715 0.0097304989 161.6490 + 40 -229.3617903647 0.261E-03 0.5987328020 0.0097335352 164.1702 + 41 -229.3618378899 0.259E-03 0.5994697581 0.0097349859 169.6351 + 42 -229.3617999578 0.256E-03 0.5991676220 0.0097294850 175.0419 + 45 -229.3617675722 0.256E-03 0.5989182998 0.0097253629 178.0600 + 47 -229.3617141389 0.258E-03 0.5983825963 0.0097200735 183.2451 + 49 -229.3617981650 0.256E-03 0.5991276902 0.0097301608 185.6899 + 50 -229.3617589085 0.254E-03 0.5987213021 0.0097259890 189.5836 + 52 -229.3617566266 0.257E-03 0.5983474036 0.0097311250 192.7318 + 55 -229.3617935014 0.243E-03 0.5991345839 0.0097293740 194.7347 + 58 -229.3617356918 0.237E-03 0.5985514474 0.0097232674 206.2072 + 63 -229.3617585903 0.217E-03 0.5987383151 0.0097262852 207.7440 + 69 -229.3617563678 0.206E-03 0.5987040827 0.0097269394 218.2740 + 75 -229.3618142263 0.188E-03 0.5991690563 0.0097341185 220.5329 + 77 -229.3618214182 0.187E-03 0.5992705339 0.0097345097 226.3199 + 80 -229.3618794258 0.189E-03 0.6000430869 0.0097383481 228.8189 + 84 -229.3617769481 0.189E-03 0.5988016548 0.0097314244 233.5429 + 86 -229.3617853313 0.186E-03 0.5988974521 0.0097321091 237.3159 + 87 -229.3617608614 0.186E-03 0.5985945763 0.0097303245 243.7749 + 93 -229.3618026992 0.168E-03 0.5989140913 0.0097360078 244.9249 + 97 -229.3618044975 0.156E-03 0.5989409450 0.0097362511 247.6779 + 100 -229.3618018057 0.152E-03 0.5988269909 0.0097369392 250.2316 + 104 -229.3618337685 0.146E-03 0.5991054228 0.0097409993 256.5350 + 105 -229.3618365362 0.145E-03 0.5991501169 0.0097409501 260.8889 + 110 -229.3618312727 0.141E-03 0.5991275832 0.0097403896 263.8370 + 116 -229.3617901735 0.138E-03 0.5988022392 0.0097350307 265.7979 + 118 -229.3617939738 0.137E-03 0.5988509172 0.0097354785 271.6959 + 120 -229.3617953026 0.135E-03 0.5988546851 0.0097357059 280.5154 + 131 -229.3617648545 0.125E-03 0.5985128680 0.0097324906 283.4704 + 134 -229.3617480628 0.123E-03 0.5983687467 0.0097305105 287.2753 + 135 -229.3617402879 0.123E-03 0.5983045802 0.0097294879 289.3349 + 136 -229.3617319467 0.120E-03 0.5983002571 0.0097277094 293.9599 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.287552 GB ] [ VIRT MEM : 39.215004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1180.755449 s ] [ CPU TIME: 52287.937420 s ] <<<<< .. + +* Number of generators 327664 + +.. >>>>> [ RES MEM : 15.287552 GB ] [ VIRT MEM : 39.215004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1180.756506 s ] [ CPU TIME: 52287.938414 s ] <<<<< .. + +* Number of selectors 327664 +* 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 0.8970055194253134 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.28709371 +# PT2 -0.07463823 0.00012037 +# rPT2 -0.07391917 0.00011921 +# +# E+PT2 -229.36173195 0.00012037 +# E+rPT2 -229.36101288 0.00011921 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.202284642649343E-003 + E = -229.287093711899 + Variance = 0.598300257070011 + PT norm = 9.862915107500154E-002 + PT2 = -7.463823481742028E-002 + rPT2 = -7.391917060361132E-002 + E+PT2 = -229.361731946716 +/- 1.203720560018140E-004 + E+rPT2 = -229.361012882502 +/- 1.192123924858528E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.052012908396 + Vee = 238.593659007329 + Vecp = 0.000000000000000E+000 + T = 229.063030350217 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0794 -229.41431672 + -0.0876 -229.41684127 + -0.1006 -229.41222381 + -0.1181 -229.40996206 + -0.1437 -229.40497324 + -0.1757 -229.40061139 + -0.2134 -229.39741287 + =========== =================== + +* Number of unique beta determinants 96903 +* Number of unique alpha determinants 95183 + +.. >>>>> [ RES MEM : 15.440979 GB ] [ VIRT MEM : 39.320816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1207.458137 s ] [ CPU TIME: 53328.024022 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) 1.155531704425812 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2870938075 0.002202 0.788E-03 + 2 -229.2922439765 0.002220 0.613E-04 + 3 -229.2924187156 0.002277 0.147E-04 + 4 -229.2924443782 0.002282 0.240E-05 + 5 -229.2924511952 0.002269 0.256E-06 + 6 -229.2924526385 0.002266 0.635E-07 + 7 -229.2924529978 0.002268 0.170E-07 + 8 -229.2924530843 0.002269 0.351E-08 + 9 -229.2924531006 0.002269 0.630E-09 + 10 -229.2924531036 0.002269 0.116E-09 + 11 -229.2924531041 0.002269 0.241E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.055779 GB ] [ VIRT MEM : 40.022163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1410.678420 s ] [ CPU TIME: 63000.397733 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.411278 GB ] [ VIRT MEM : 39.288265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1410.790908 s ] [ CPU TIME: 63007.894575 s ] <<<<< .. + +* Energy of state 1 -229.2924531041270 +* S^2 of state 1 0.2269093869895099E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.290527 GB ] [ VIRT MEM : 39.162369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1419.389039 s ] [ CPU TIME: 63140.912722 s ] <<<<< .. + +* Number of generators 655322 + +.. >>>>> [ RES MEM : 15.290527 GB ] [ VIRT MEM : 39.162369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1419.390916 s ] [ CPU TIME: 63141.045817 s ] <<<<< .. + +* Number of selectors 655322 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -229.2924531041270 + +.. >>>>> [ RES MEM : 15.422199 GB ] [ VIRT MEM : 39.280563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1421.954045 s ] [ CPU TIME: 63202.231107 s ] <<<<< .. + +* Number of generators 655322 + +.. >>>>> [ RES MEM : 15.422199 GB ] [ VIRT MEM : 39.280563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1421.955772 s ] [ CPU TIME: 63202.232774 s ] <<<<< .. + +* Number of selectors 655322 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 733585 +* Number of fragmented tasks 7949 +* Number of threads for PT2 72 +* Memory (Gb) 7.104601528272033 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3636927940 0.460E-03 0.5755383845 0.0091885450 107.3503 + 4 -229.3633145296 0.638E-03 0.5706430696 0.0091570685 124.0412 + 5 -229.3631526412 0.433E-03 0.5696895421 0.0091253155 134.6263 + 6 -229.3629162749 0.465E-03 0.5668408469 0.0091045011 145.7751 + 7 -229.3635142864 0.736E-03 0.5724528855 0.0091738979 150.1540 + 8 -229.3635688894 0.614E-03 0.5740807945 0.0091589009 165.0243 + 9 -229.3635830087 0.551E-03 0.5739573261 0.0091621287 176.2037 + 11 -229.3637040136 0.513E-03 0.5756919301 0.0091678658 181.2133 + 12 -229.3636378220 0.431E-03 0.5749050432 0.0091628767 187.4483 + 15 -229.3636914044 0.434E-03 0.5755036359 0.0091671950 198.3807 + 19 -229.3639627463 0.374E-03 0.5790877789 0.0091782645 209.1852 + 20 -229.3639033263 0.364E-03 0.5783879474 0.0091738785 230.2803 + 21 -229.3638517629 0.350E-03 0.5781461877 0.0091634630 236.8963 + 26 -229.3637072698 0.301E-03 0.5773647996 0.0091394307 243.2663 + 27 -229.3636881694 0.277E-03 0.5775191309 0.0091323060 245.3433 + 28 -229.3637986182 0.289E-03 0.5782585141 0.0091485304 273.8304 + 31 -229.3636846734 0.287E-03 0.5772239656 0.0091358409 283.7144 + 35 -229.3638743165 0.291E-03 0.5789211826 0.0091569614 304.3534 + 39 -229.3637780011 0.266E-03 0.5783241694 0.0091419869 320.0028 + 43 -229.3637648691 0.251E-03 0.5779210081 0.0091439136 348.4963 + 48 -229.3636394389 0.232E-03 0.5767582876 0.0091293308 350.9480 + 49 -229.3635914105 0.233E-03 0.5761985088 0.0091253755 361.1062 + 51 -229.3636060882 0.220E-03 0.5765182733 0.0091246050 373.9673 + 56 -229.3637155557 0.204E-03 0.5776140172 0.0091370646 384.0413 + 67 -229.3638640926 0.174E-03 0.5786760069 0.0091576887 388.0394 + 68 -229.3638274663 0.175E-03 0.5782991295 0.0091540392 401.4483 + 74 -229.3639268523 0.169E-03 0.5793352853 0.0091635457 403.6273 + 77 -229.3639555015 0.167E-03 0.5795620232 0.0091671824 437.2473 + 84 -229.3638076420 0.163E-03 0.5778085572 0.0091558636 443.4839 + 92 -229.3637677795 0.148E-03 0.5774708079 0.0091509813 451.9220 + 93 -229.3637903449 0.148E-03 0.5776694328 0.0091536351 457.8643 + 95 -229.3637898205 0.145E-03 0.5777692583 0.0091515915 465.4943 + 96 -229.3637923666 0.144E-03 0.5778177262 0.0091517342 466.5823 + 98 -229.3637836842 0.144E-03 0.5776781287 0.0091514549 471.4823 + 101 -229.3638293782 0.143E-03 0.5781606102 0.0091558677 473.5223 + 102 -229.3638196181 0.141E-03 0.5780636943 0.0091548268 476.0785 + 107 -229.3638394696 0.140E-03 0.5781056365 0.0091587513 507.3234 + 122 -229.3638854969 0.132E-03 0.5785586109 0.0091633427 514.3512 + 123 -229.3639022253 0.132E-03 0.5787102677 0.0091652013 527.2200 + 129 -229.3638602566 0.127E-03 0.5783204345 0.0091609587 531.0230 + 131 -229.3638700857 0.127E-03 0.5783688820 0.0091626108 536.3213 + 132 -229.3638819898 0.126E-03 0.5784723292 0.0091641397 543.4174 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.722771 GB ] [ VIRT MEM : 39.084385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1975.475936 s ] [ CPU TIME: 102246.431252 s ] <<<<< .. + +* Number of generators 655322 + +.. >>>>> [ RES MEM : 15.722771 GB ] [ VIRT MEM : 39.084385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1975.477653 s ] [ CPU TIME: 102246.432920 s ] <<<<< .. + +* Number of selectors 655322 +* 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 0.9016968742133259 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.29245310 +# PT2 -0.07141782 0.00012213 +# rPT2 -0.07076940 0.00012102 +# +# E+PT2 -229.36387092 0.00012213 +# E+rPT2 -229.36322250 0.00012102 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.269093869895099E-003 + E = -229.292453104127 + Variance = 0.578380933512635 + PT norm = 9.572082364442959E-002 + PT2 = -7.141781905326530E-002 + rPT2 = -7.076939615386832E-002 + E+PT2 = -229.363870923180 +/- 1.221254963416442E-004 + E+rPT2 = -229.363222500281 +/- 1.210166838705005E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.041535527265 + Vee = 238.574097624648 + Vecp = 0.000000000000000E+000 + T = 229.066754959539 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0739 -229.41286838 + -0.0794 -229.41381824 + -0.0876 -229.41598401 + -0.1006 -229.41266069 + -0.1181 -229.41057795 + -0.1437 -229.40604101 + -0.1757 -229.40189583 + =========== =================== + +* Number of unique beta determinants 181644 +* Number of unique alpha determinants 181692 + +.. >>>>> [ RES MEM : 15.793221 GB ] [ VIRT MEM : 39.142735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2024.930230 s ] [ CPU TIME: 104922.096434 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) 2.275152195245028 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2924531069 0.002269 0.383E-03 + 2 -229.2952861711 0.002516 0.276E-04 + 3 -229.2953748813 0.002582 0.628E-05 + 4 -229.2953856321 0.002595 0.985E-06 + 5 -229.2953883661 0.002594 0.997E-07 + 6 -229.2953889451 0.002595 0.243E-07 + 7 -229.2953890791 0.002597 0.681E-08 + 8 -229.2953891165 0.002597 0.170E-08 + 9 -229.2953891250 0.002597 0.339E-09 + 10 -229.2953891267 0.002597 0.705E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.640419 GB ] [ VIRT MEM : 40.227463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2444.387422 s ] [ CPU TIME: 129804.094360 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.410011 GB ] [ VIRT MEM : 38.761143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2444.547554 s ] [ CPU TIME: 129810.315494 s ] <<<<< .. + +* Energy of state 1 -229.2953891266760 +* S^2 of state 1 0.2597050136473251E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.092300 GB ] [ VIRT MEM : 38.435921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2459.730390 s ] [ CPU TIME: 130023.229150 s ] <<<<< .. + +* Number of generators 1310592 + +.. >>>>> [ RES MEM : 15.092300 GB ] [ VIRT MEM : 38.435921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2459.733698 s ] [ CPU TIME: 130023.466921 s ] <<<<< .. + +* Number of selectors 1310592 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -229.2953891266760 + +.. >>>>> [ RES MEM : 15.297176 GB ] [ VIRT MEM : 38.612209 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2462.515177 s ] [ CPU TIME: 130090.550361 s ] <<<<< .. + +* Number of generators 1310592 + +.. >>>>> [ RES MEM : 15.297176 GB ] [ VIRT MEM : 38.612209 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2462.518224 s ] [ CPU TIME: 130090.553344 s ] <<<<< .. + +* Number of selectors 1310592 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1440526 +* Number of fragmented tasks 8226 +* Number of threads for PT2 72 +* Memory (Gb) 14.20485345959663 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3646551221 0.101E-02 0.5708474690 0.0087498221 238.1452 + 5 -229.3650137502 0.510E-03 0.5714196749 0.0088338217 293.8435 + 6 -229.3648351950 0.431E-03 0.5685923828 0.0088224666 329.6652 + 8 -229.3651247715 0.436E-03 0.5707415805 0.0088611703 346.6053 + 12 -229.3642593352 0.485E-03 0.5652369982 0.0087240627 380.0422 + 14 -229.3646846916 0.567E-03 0.5693297484 0.0087690572 401.7053 + 15 -229.3648154565 0.544E-03 0.5706500043 0.0087823736 411.6663 + 18 -229.3649985132 0.504E-03 0.5715708313 0.0088127142 470.3093 + 20 -229.3649687440 0.473E-03 0.5702339021 0.0088245423 504.8240 + 28 -229.3649576467 0.368E-03 0.5684103530 0.0088436730 549.6632 + 29 -229.3650008508 0.359E-03 0.5687507547 0.0088483019 588.8632 + 31 -229.3649838687 0.342E-03 0.5678679084 0.0088558950 594.0893 + 35 -229.3650251107 0.299E-03 0.5678875616 0.0088647345 601.5828 + 37 -229.3649359096 0.295E-03 0.5672080413 0.0088523898 610.5142 + 38 -229.3649472702 0.293E-03 0.5673350538 0.0088530833 623.7512 + 39 -229.3649153402 0.287E-03 0.5667744404 0.0088532135 639.3902 + 42 -229.3649866352 0.286E-03 0.5675056651 0.0088607208 647.4222 + 43 -229.3650088601 0.280E-03 0.5678415337 0.0088615959 680.9093 + 44 -229.3649384924 0.283E-03 0.5672301881 0.0088527969 694.6342 + 47 -229.3649862074 0.265E-03 0.5675803061 0.0088593984 715.1582 + 52 -229.3651777599 0.266E-03 0.5692190100 0.0088825521 749.2552 + 68 -229.3653239852 0.213E-03 0.5706004797 0.0088997509 764.1542 + 69 -229.3653005728 0.211E-03 0.5704062287 0.0088968675 775.0132 + 71 -229.3652821283 0.204E-03 0.5703405837 0.0088929997 778.4426 + 76 -229.3653278314 0.202E-03 0.5707213467 0.0088988555 801.1903 + 77 -229.3653308467 0.199E-03 0.5706972490 0.0088998301 814.3365 + 80 -229.3653588742 0.192E-03 0.5710103688 0.0089024897 820.2682 + 82 -229.3653721124 0.191E-03 0.5710582283 0.0089050219 832.1102 + 84 -229.3654179971 0.185E-03 0.5715956536 0.0089091627 842.0367 + 87 -229.3653861676 0.181E-03 0.5713145750 0.0089052736 858.4992 + 92 -229.3654249919 0.168E-03 0.5716393076 0.0089100619 865.9953 + 95 -229.3654483866 0.166E-03 0.5719398043 0.0089116130 872.2785 + 96 -229.3654489438 0.163E-03 0.5719919751 0.0089108216 889.6004 + 97 -229.3654609620 0.161E-03 0.5720780678 0.0089124783 898.7182 + 101 -229.3654902484 0.161E-03 0.5724699538 0.0089143206 908.9112 + 104 -229.3654638431 0.157E-03 0.5722199964 0.0089111437 910.2844 + 105 -229.3654841014 0.157E-03 0.5723523976 0.0089140278 919.7134 + 107 -229.3654810215 0.154E-03 0.5723428630 0.0089134326 923.4142 + 109 -229.3654941458 0.149E-03 0.5724469261 0.0089149553 938.9402 + 114 -229.3654482186 0.145E-03 0.5719078608 0.0089111402 946.1672 + 118 -229.3653976707 0.143E-03 0.5713313138 0.0089067391 973.2393 + 120 -229.3654296074 0.144E-03 0.5716927995 0.0089095158 976.3821 + 123 -229.3654106655 0.141E-03 0.5714968012 0.0089075253 982.1262 + 125 -229.3654151461 0.139E-03 0.5715478181 0.0089078327 996.5702 + 126 -229.3654288089 0.139E-03 0.5717173519 0.0089089977 1002.0934 + 128 -229.3654347959 0.136E-03 0.5717796475 0.0089096659 1011.0302 + 131 -229.3654337533 0.134E-03 0.5717617366 0.0089096327 1015.7795 + 133 -229.3654171441 0.126E-03 0.5716714275 0.0089072860 1023.1782 + 134 -229.3654145862 0.125E-03 0.5716394309 0.0089071302 1050.2312 + 142 -229.3653734096 0.122E-03 0.5710160783 0.0089058361 1065.1962 + 143 -229.3653514264 0.123E-03 0.5707775406 0.0089038378 1069.6916 + 146 -229.3653290740 0.122E-03 0.5705346548 0.0089017919 1078.7779 + 149 -229.3653133238 0.117E-03 0.5704156306 0.0088999560 1081.8060 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.506477 GB ] [ VIRT MEM : 39.395573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3558.091628 s ] [ CPU TIME: 207595.594134 s ] <<<<< .. + +* Number of generators 1310592 + +.. >>>>> [ RES MEM : 16.506477 GB ] [ VIRT MEM : 39.395573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3558.094841 s ] [ CPU TIME: 207595.597278 s ] <<<<< .. + +* Number of selectors 1310592 +* 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 0.9039254791104918 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.29538913 +# PT2 -0.06992333 0.00011637 +# rPT2 -0.06930653 0.00011534 +# +# E+PT2 -229.36531245 0.00011637 +# E+rPT2 -229.36469566 0.00011534 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.597050136473251E-003 + E = -229.295389126676 + Variance = 0.570445061569813 + PT norm = 9.433694602890233E-002 + PT2 = -6.992332529077888E-002 + rPT2 = -6.930653460090952E-002 + E+PT2 = -229.365312451967 +/- 1.163704203769096E-004 + E+rPT2 = -229.364695661277 +/- 1.153439218291621E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.039761300880 + Vee = 238.564971735773 + Vecp = 0.000000000000000E+000 + T = 229.071170599479 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0708 -229.43449016 + -0.0739 -229.41882742 + -0.0794 -229.41596958 + -0.0876 -229.41670522 + -0.1006 -229.41346657 + -0.1181 -229.41130380 + -0.1437 -229.40696435 + =========== =================== + +* Number of unique beta determinants 349935 +* Number of unique alpha determinants 349250 + +.. >>>>> [ RES MEM : 15.797726 GB ] [ VIRT MEM : 38.837914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3663.689707 s ] [ CPU TIME: 214293.237855 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) 4.510449379682541 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.2953891281 0.002597 0.153E-03 + 2 -229.2966431016 0.002866 0.754E-05 + 3 -229.2966734772 0.002903 0.175E-05 + 4 -229.2966762030 0.002908 0.219E-06 + 5 -229.2966767774 0.002907 0.195E-07 + 6 -229.2966768935 0.002907 0.498E-08 + 7 -229.2966769207 0.002908 0.131E-08 + 8 -229.2966769280 0.002908 0.327E-09 + 9 -229.2966769297 0.002908 0.668E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.829449 GB ] [ VIRT MEM : 42.460320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4550.982295 s ] [ CPU TIME: 272523.461879 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.485706 GB ] [ VIRT MEM : 39.529156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4551.253346 s ] [ CPU TIME: 272529.859867 s ] <<<<< .. + +* Energy of state 1 -229.2966769297420 +* S^2 of state 1 0.2907797766965196E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.973198 GB ] [ VIRT MEM : 38.912022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4581.742324 s ] [ CPU TIME: 272914.090510 s ] <<<<< .. + +* Number of generators 2620967 + +.. >>>>> [ RES MEM : 15.973198 GB ] [ VIRT MEM : 38.912022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4581.748466 s ] [ CPU TIME: 272914.531662 s ] <<<<< .. + +* Number of selectors 2620967 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -229.2966769297420 + +.. >>>>> [ RES MEM : 16.395008 GB ] [ VIRT MEM : 39.277592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4585.457344 s ] [ CPU TIME: 273022.591950 s ] <<<<< .. + +* Number of generators 2620967 + +.. >>>>> [ RES MEM : 16.395008 GB ] [ VIRT MEM : 39.277592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4585.463093 s ] [ CPU TIME: 273022.597628 s ] <<<<< .. + +* Number of selectors 2620967 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 2842111 +* Number of fragmented tasks 8288 +* Number of threads for PT2 72 +* Memory (Gb) 18.30064078453928 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.3655684361 0.121E-02 0.5651236020 0.0087479562 417.4897 + 4 -229.3654071345 0.543E-03 0.5612513845 0.0087533794 462.3378 + 5 -229.3658762052 0.635E-03 0.5665017050 0.0087945445 491.5526 diff --git a/furan/cc-pvdz/furan.mo b/furan/cc-pvdz/furan.mo new file mode 100644 index 0000000..6848be3 --- /dev/null +++ b/furan/cc-pvdz/furan.mo @@ -0,0 +1,8552 @@ +[ +-1.012132318481447e-04, +-5.681253392565017e-04, +-2.525629495082130e-03, +4.200569906318441e-16, +3.416433486400938e-04, +3.088369064832708e-04, +1.427596740837335e-15, +1.583298165347966e-03, +-2.658767020650090e-04, +1.035348468076790e-04, +-3.023792938078307e-16, +-1.996634850237547e-16, +-5.122444515749389e-05, +3.427679756714658e-04, +-5.231040165017547e-05, +-1.012197790132678e-04, +-5.681254149684570e-04, +-2.525629330276254e-03, +4.525850029976516e-16, +-3.416433605669932e-04, +3.088369153511997e-04, 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+1.771737436442989e-01, +5.875006485736919e-13, +-6.673596190909779e-03, +1.486636493053912e-02, +4.427448393806290e-01, +3.118512959517711e-01, +1.001570604232404e-12, +-9.561862631165806e-02, +-2.378866853736259e-02, +-7.279392674965499e-02, +-1.355252553029031e-01, +8.804558431488564e-13, +1.286830668089799e-02, +4.099673674358676e-03, +] diff --git a/furan/cc-pvdz/localize.sh b/furan/cc-pvdz/localize.sh index b04b506..ea1ff3f 100755 --- a/furan/cc-pvdz/localize.sh +++ b/furan/cc-pvdz/localize.sh @@ -11,7 +11,6 @@ MULT=${5:-1} ./localize \ -b $BASIS \ -x $XYZ \ - -a \ -i $EZFIO \ -c $CHARGE \ -m $MULT \ diff --git a/furan/cc-pvdz/run_loc.sh b/furan/cc-pvdz/run_loc.sh index 5a7165e..f9b4918 100755 --- a/furan/cc-pvdz/run_loc.sh +++ b/furan/cc-pvdz/run_loc.sh @@ -6,4 +6,12 @@ INPUT=$1 source ~/tmpdir/qp2/quantum_package.rc -./localize.sh ${INPUT}.xyz ${QP_ROOT}/data/basis/cc-pvdz ${INPUT} +set -e + +./localize.sh ${INPUT}.ang ${QP_ROOT}/data/basis/cc-pvdz ${INPUT} +qp set_file ${INPUT}.localized +qp set determinants n_states 1 +qp set determinants read_wf False +qp set determinants s2_eig False +qp set determinants n_det_max 1e8 +qp run fci > ${INPUT}.localized.nofci.out diff --git a/furan/cc-pvtz/furan.nofci.out b/furan/cc-pvtz/furan.nofci.out index 714e871..a4801b8 100644 --- a/furan/cc-pvtz/furan.nofci.out +++ b/furan/cc-pvtz/furan.nofci.out @@ -4570,3 +4570,59 @@ Iter Energy S^2 Residual 8 -229.4979683151 0.012251 0.542E-08 9 -229.4979683387 0.012248 0.146E-08 10 -229.4979683452 0.012247 0.424E-09 + 11 -229.4979683470 0.012247 0.100E-09 + 12 -229.4979683474 0.012247 0.236E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 95.210629 GB ] [ VIRT MEM : 107.626274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 726612.846929 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 50.523113 GB ] [ VIRT MEM : 59.186314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 726617.660834 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -229.4979683474288 +* S^2 of state 1 0.1224694468933493E-01 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 47.860561 GB ] [ VIRT MEM : 51.955326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 727306.645515 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41930308 + +.. >>>>> [ RES MEM : 47.860561 GB ] [ VIRT MEM : 51.955326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 727306.736282 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41930308 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.4979683474288 + +.. >>>>> [ RES MEM : 60.359474 GB ] [ VIRT MEM : 64.455837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 727345.507599 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41930308 + +.. >>>>> [ RES MEM : 60.359474 GB ] [ VIRT MEM : 64.455837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 727345.593932 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41930308 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 42905979 +* Number of fragmented tasks 25047 +* Number of threads for PT2 33 +* Memory (Gb) 108.1419487340748 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -229.6155762261 0.364E-02 0.8982781275 0.0168944457 15069.7503 + 4 -229.6152830653 0.249E-02 0.8985162753 0.0168215982 18280.4679 + 5 -229.6159498045 0.196E-02 0.9021941125 0.0169687363 21357.9302 + 6 -229.6159745102 0.164E-02 0.9007570051 0.0170093137 24001.0980 + 7 -229.6171524266 0.187E-02 0.9077916116 0.0171994980 26206.2126 diff --git a/furan/cc-pvtz/slurm-485509.out b/furan/cc-pvtz/slurm-485509.out index 94c6d40..ab32bff 100644 --- a/furan/cc-pvtz/slurm-485509.out +++ b/furan/cc-pvtz/slurm-485509.out @@ -60010,3 +60010,3613 @@ 34.38 % in 15435 seconds 34.48 % in 15469 seconds 34.57 % in 15479 seconds +34.76 % in 15494 seconds +34.95 % in 15507 seconds +35.14 % in 15517 seconds +35.33 % in 15528 seconds +35.52 % in 15538 seconds +35.71 % in 15549 seconds +35.90 % in 15560 seconds +36.19 % in 15575 seconds +36.38 % in 15587 seconds +36.57 % in 15599 seconds +36.67 % in 15633 seconds +36.76 % in 15679 seconds +36.86 % in 15730 seconds +36.95 % in 15783 seconds +37.05 % in 15835 seconds +37.14 % in 15895 seconds +37.24 % in 15943 seconds +37.33 % in 15960 seconds +37.52 % in 15975 seconds +37.71 % in 15988 seconds +37.90 % in 15999 seconds +38.10 % in 16009 seconds +38.29 % in 16020 seconds +38.48 % in 16031 seconds +38.67 % in 16041 seconds +38.86 % in 16052 seconds +39.05 % in 16063 seconds +39.24 % in 16074 seconds +39.33 % in 16104 seconds +39.43 % in 16147 seconds +39.52 % in 16195 seconds +39.62 % in 16248 seconds +39.71 % in 16300 seconds +39.81 % in 16358 seconds +39.90 % in 16407 seconds +40.00 % in 16418 seconds +40.19 % in 16434 seconds +40.38 % in 16445 seconds +40.57 % in 16455 seconds +40.76 % in 16466 seconds +40.95 % in 16476 seconds +41.14 % in 16487 seconds +41.33 % in 16498 seconds +41.52 % in 16509 seconds +41.71 % in 16519 seconds +41.81 % in 16532 seconds +41.90 % in 16581 seconds +42.00 % in 16632 seconds +42.10 % in 16688 seconds +42.19 % in 16746 seconds +42.29 % in 16802 seconds +42.38 % in 16838 seconds +42.57 % in 16855 seconds +42.76 % in 16866 seconds +42.95 % in 16878 seconds +43.14 % in 16889 seconds +43.33 % in 16899 seconds +43.52 % in 16910 seconds +43.71 % in 16921 seconds +43.90 % in 16933 seconds +44.10 % in 16945 seconds +44.29 % in 16985 seconds +44.38 % in 17033 seconds +44.48 % in 17086 seconds +44.57 % in 17138 seconds +44.67 % in 17194 seconds +44.76 % in 17235 seconds +44.86 % in 17247 seconds +45.05 % in 17262 seconds +45.24 % in 17273 seconds +45.43 % in 17284 seconds +45.62 % in 17295 seconds +45.81 % in 17306 seconds +46.00 % in 17317 seconds +46.19 % in 17328 seconds +46.38 % in 17339 seconds +46.57 % in 17352 seconds +46.67 % in 17396 seconds +46.76 % in 17437 seconds +46.86 % in 17487 seconds +46.95 % in 17540 seconds +47.05 % in 17596 seconds +47.14 % in 17652 seconds +47.24 % in 17662 seconds +47.43 % in 17677 seconds +47.62 % in 17688 seconds +47.81 % in 17700 seconds +48.00 % in 17711 seconds +48.19 % in 17722 seconds +48.38 % in 17734 seconds +48.57 % in 17746 seconds +48.76 % in 17757 seconds +48.95 % in 17769 seconds +49.14 % in 17783 seconds +49.24 % in 17794 seconds +49.33 % in 17843 seconds +49.43 % in 17888 seconds +49.52 % in 17938 seconds +49.62 % in 17995 seconds +49.71 % in 18056 seconds +49.81 % in 18103 seconds +49.90 % in 18114 seconds +50.10 % in 18128 seconds +50.29 % in 18139 seconds +50.48 % in 18149 seconds +50.67 % in 18161 seconds +50.86 % in 18171 seconds +51.05 % in 18183 seconds +51.24 % in 18194 seconds +51.43 % in 18205 seconds +51.62 % in 18216 seconds +51.81 % in 18228 seconds +52.00 % in 18242 seconds +52.10 % in 18287 seconds +52.19 % in 18326 seconds +52.29 % in 18381 seconds +52.38 % in 18433 seconds +52.48 % in 18488 seconds +52.57 % in 18532 seconds +52.67 % in 18543 seconds +52.86 % in 18558 seconds +53.05 % in 18571 seconds +53.24 % in 18581 seconds +53.43 % in 18592 seconds +53.62 % in 18603 seconds 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