4569 lines
223 KiB
Plaintext
4569 lines
223 KiB
Plaintext
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Date: 27/10/2020 16:34:29
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===============
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Quantum Package
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===============
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Git Commit: Fixed NaN bug in DIIS
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Git Date : Wed Sep 2 18:48:45 2020 +0200
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Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
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EZFIO Dir : furan
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Task server running : tcp://172.28.1.65:41279
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* mo_num 206
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000990 s ] [ CPU TIME: 0.147188 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.003004 s ] [ CPU TIME: 0.266390 s ] <<<<< ..
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* N_int 4
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MO map initialized: 227303181
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020992 GB ] [ VIRT MEM : 4.927048 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.025873 s ] [ CPU TIME: 1.615725 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020992 GB ] [ VIRT MEM : 4.927048 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.050580 s ] [ CPU TIME: 3.070842 s ] <<<<< ..
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AO map initialized : 384490315
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024220 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.067173 s ] [ CPU TIME: 4.038930 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.070877 s ] [ CPU TIME: 4.263010 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024315 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077272 s ] [ CPU TIME: 4.586903 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024403 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.082930 s ] [ CPU TIME: 4.878062 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024635 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.087280 s ] [ CPU TIME: 5.147585 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024635 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.088613 s ] [ CPU TIME: 5.233334 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026108 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.215183 s ] [ CPU TIME: 12.785062 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026260 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.218910 s ] [ CPU TIME: 13.024423 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026291 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.236160 s ] [ CPU TIME: 14.126668 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026302 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.239227 s ] [ CPU TIME: 14.323670 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.092041 -0.317778
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C 6.000000 0.000000 -1.092041 -0.317778
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C 6.000000 0.000000 0.716234 0.986050
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C 6.000000 0.000000 -0.716234 0.986050
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O 8.000000 0.000000 0.000000 -1.132150
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H 1.000000 0.000000 2.044409 -0.813693
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H 1.000000 0.000000 -2.044409 -0.813693
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H 1.000000 0.000000 1.371462 1.837134
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H 1.000000 0.000000 -1.371462 1.837134
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 2246.25938415527 MB
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Number of AO integrals : 188930778
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cpu time : 2327.00046000000 s
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wall time : 38.3217859268188 s ( x 60.7226517168003 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.974586 GB ] [ VIRT MEM : 7.502449 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 38.508648 s ] [ CPU TIME: 2333.664590 s ] <<<<< ..
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Buffers : 364.4832 MB / core
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29.36170 % in 29.7232389450073 s 3048.31726837158 MB
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42.97872 % in 41.6294198036194 s 3179.16926193237 MB
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67.65958 % in 55.9997758865356 s 3135.88913726807 MB
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88.93617 % in 68.6770470142365 s 3158.65235137939 MB
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Molecular integrals provided:
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Size of MO map 3166.79978179932 MB
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Number of MO integrals: 162965666
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cpu time : 5289.13246300000 s
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wall time : 85.0493991374969 s ( x 62.1889456790778 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 6.649330 GB ] [ VIRT MEM : 12.218460 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 123.500003 s ] [ CPU TIME: 7624.181316 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 6.649330 GB ] [ VIRT MEM : 12.218460 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 123.501934 s ] [ CPU TIME: 7624.317861 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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Read psi_coef 1 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 6.649517 GB ] [ VIRT MEM : 12.218460 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 123.520616 s ] [ CPU TIME: 7625.639404 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 6.649517 GB ] [ VIRT MEM : 12.218460 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 123.521457 s ] [ CPU TIME: 7625.698989 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 6.655521 GB ] [ VIRT MEM : 12.224430 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 123.560949 s ] [ CPU TIME: 7628.494297 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.655594 GB ] [ VIRT MEM : 12.224430 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 123.595045 s ] [ CPU TIME: 7630.880158 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 6.655594 GB ] [ VIRT MEM : 12.224430 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 123.595892 s ] [ CPU TIME: 7630.940041 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 6.655594 GB ] [ VIRT MEM : 12.230400 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 123.596994 s ] [ CPU TIME: 7631.017754 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 6.671875 GB ] [ VIRT MEM : 12.253860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 123.600301 s ] [ CPU TIME: 7631.242825 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 6.671875 GB ] [ VIRT MEM : 12.253860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 123.601093 s ] [ CPU TIME: 7631.298683 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 6.671875 GB ] [ VIRT MEM : 12.253860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 123.616163 s ] [ CPU TIME: 7632.351556 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 6.671875 GB ] [ VIRT MEM : 12.253860 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 123.616965 s ] [ CPU TIME: 7632.408033 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 8.674786 GB ] [ VIRT MEM : 14.259727 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.840304 s ] [ CPU TIME: 7705.129443 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 8.674786 GB ] [ VIRT MEM : 14.259727 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.849535 s ] [ CPU TIME: 7705.130438 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 8.676453 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.885519 s ] [ CPU TIME: 7706.819276 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 8.676453 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.886416 s ] [ CPU TIME: 7706.881848 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 8.676453 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.899636 s ] [ CPU TIME: 7707.804852 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.914394 s ] [ CPU TIME: 7708.834606 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.977457 s ] [ CPU TIME: 7713.264356 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.978571 s ] [ CPU TIME: 7713.343080 s ] <<<<< ..
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.. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.979392 s ] [ CPU TIME: 7713.400597 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.980680 s ] [ CPU TIME: 7713.491308 s ] <<<<< ..
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.. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.981039 s ] [ CPU TIME: 7713.516963 s ] <<<<< ..
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* Nuclear repulsion energy 161.1082297787890
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.981929 s ] [ CPU TIME: 7713.579412 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 8.684780 GB ] [ VIRT MEM : 14.331917 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.992241 s ] [ CPU TIME: 7714.307147 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 8.684780 GB ] [ VIRT MEM : 14.331917 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.993024 s ] [ CPU TIME: 7714.362393 s ] <<<<< ..
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* Target maximum memory (GB) 170
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 8.684780 GB ] [ VIRT MEM : 14.331917 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.994531 s ] [ CPU TIME: 7714.468204 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ RES MEM : 8.685020 GB ] [ VIRT MEM : 14.331917 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.996702 s ] [ CPU TIME: 7714.613266 s ] <<<<< ..
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* Energy of state 1 -228.7049349645350
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* S^2 of state 1 0.000000000000000
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* Saved determinants 1
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--------------------------------------------------------------------------------
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* Number of unique beta determinants 1
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* Number of unique alpha determinants 1
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 8.685093 GB ] [ VIRT MEM : 14.344120 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 129.091014 s ] [ CPU TIME: 7721.258095 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 8.685093 GB ] [ VIRT MEM : 14.344120 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 129.091946 s ] [ CPU TIME: 7721.324092 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 8.685093 GB ] [ VIRT MEM : 14.350090 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 129.094159 s ] [ CPU TIME: 7721.480881 s ] <<<<< ..
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|
|
.. >>>>> [ RES MEM : 8.685093 GB ] [ VIRT MEM : 14.350090 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 129.094628 s ] [ CPU TIME: 7721.514054 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.685093 GB ] [ VIRT MEM : 14.350090 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 129.095017 s ] [ CPU TIME: 7721.542034 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* Number of core MOs 5
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -228.7049349645350
|
||
|
|
* Estimated memory/thread (Gb) 0.2384185791015625E-06
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of active MOs 201
|
||
|
|
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 91 92 93 94 95
|
||
|
|
96 97 98 99 100 101
|
||
|
|
102 103 104 105 106 107
|
||
|
|
108 109 110 111 112 113
|
||
|
|
114 115 116 117 118 119
|
||
|
|
120 121 122 123 124 125
|
||
|
|
126 127 128 129 130 131
|
||
|
|
132 133 134 135 136 137
|
||
|
|
138 139 140 141 142 143
|
||
|
|
144 145 146 147 148 149
|
||
|
|
150 151 152 153 154 155
|
||
|
|
156 157 158 159 160 161
|
||
|
|
162 163 164 165 166 167
|
||
|
|
168 169 170 171 172 173
|
||
|
|
174 175 176 177 178 179
|
||
|
|
180 181 182 183 184 185
|
||
|
|
186 187 188 189 190 191
|
||
|
|
192 193 194 195 196 197
|
||
|
|
198 199 200 201 202 203
|
||
|
|
204 205 206
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.686672 GB ] [ VIRT MEM : 14.366783 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 129.140552 s ] [ CPU TIME: 7724.064437 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.686913 GB ] [ VIRT MEM : 14.366783 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 136.949785 s ] [ CPU TIME: 7744.234028 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.687389 GB ] [ VIRT MEM : 14.366783 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 136.955979 s ] [ CPU TIME: 7744.653888 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 : 8.687397 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 136.999704 s ] [ CPU TIME: 7747.704436 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio -0.2642772445189763E-02
|
||
|
|
|
||
|
|
Summary at N_det = 5
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -228.70493496
|
||
|
|
# PT2 -1.18969291 0.00000000
|
||
|
|
# rPT2 -0.79729600 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -229.89462787 0.00000000
|
||
|
|
# E+rPT2 -229.50223096 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 5
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -228.704934964535
|
||
|
|
Variance = 3.94097846340409
|
||
|
|
PT norm = 0.701540906201389
|
||
|
|
PT2 = -1.18969290887493
|
||
|
|
rPT2 = -0.797295996039776
|
||
|
|
E+PT2 = -229.894627873410 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -229.502230960575 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.687397 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 137.001901 s ] [ CPU TIME: 7747.859772 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 = 161.108229778789
|
||
|
|
Ven = -858.266764137126
|
||
|
|
Vee = 239.783845933426
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 228.669753460375
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.687626 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 137.044655 s ] [ CPU TIME: 7750.856642 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.687626 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 137.048461 s ] [ CPU TIME: 7751.115046 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.687626 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 137.052075 s ] [ CPU TIME: 7751.360495 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.687862 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 137.077452 s ] [ CPU TIME: 7753.119452 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -228.7334168477461
|
||
|
|
* 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 : 8.688026 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 137.128542 s ] [ CPU TIME: 7756.697230 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.688026 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 137.128933 s ] [ CPU TIME: 7756.725497 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -228.7334168477461
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.694569 GB ] [ VIRT MEM : 14.372761 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 137.137135 s ] [ CPU TIME: 7757.305915 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.694569 GB ] [ VIRT MEM : 14.372761 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 137.137542 s ] [ CPU TIME: 7757.334763 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) 0.2289864551275968E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.7389426786 0.137 3.9185897182 0.3428888926 3.6880
|
||
|
|
4 -229.8531848587 0.00 3.8677674678 0.4266462800 3.6882
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.700115 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 140.854202 s ] [ CPU TIME: 7789.993807 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.700115 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 140.854610 s ] [ CPU TIME: 7790.022761 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 0.3251713951989021E-01
|
||
|
|
|
||
|
|
Summary at N_det = 5
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -228.73341685
|
||
|
|
# PT2 -1.11976801 0.00000000
|
||
|
|
# rPT2 -0.78489534 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -229.85318486 0.00000000
|
||
|
|
# E+rPT2 -229.51831218 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 5
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -228.733416847746
|
||
|
|
Variance = 3.86776746783035
|
||
|
|
PT norm = 0.653181659227952
|
||
|
|
PT2 = -1.11976801092552
|
||
|
|
rPT2 = -0.784895335768418
|
||
|
|
E+PT2 = -229.853184858672 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -229.518312183514 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.355547232896
|
||
|
|
Vee = 239.780961698066
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 228.732938908296
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.7973 -230.53616741
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.700314 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 140.910040 s ] [ CPU TIME: 7793.792304 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -228.7551465252178
|
||
|
|
* S^2 of state 1 0.3654049137933620E-01
|
||
|
|
* Saved determinants 10
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 7
|
||
|
|
* Number of unique alpha determinants 7
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.700489 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 140.961003 s ] [ CPU TIME: 7797.251202 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.700489 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 140.961404 s ] [ CPU TIME: 7797.279130 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -228.7551465252178
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.700489 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 140.965231 s ] [ CPU TIME: 7797.546515 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.700489 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 140.965614 s ] [ CPU TIME: 7797.573206 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) 0.2299601100385189E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.7081478119 0.139 3.7988965697 0.3078027421 3.8759
|
||
|
|
9 -229.8212555312 0.00 3.8106125223 0.3789987718 3.8761
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.701031 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 144.858387 s ] [ CPU TIME: 7849.260798 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.701031 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 144.858780 s ] [ CPU TIME: 7849.288353 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 0.5858407150153518E-01
|
||
|
|
|
||
|
|
Summary at N_det = 10
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -228.75514653
|
||
|
|
# PT2 -1.06610901 0.00000000
|
||
|
|
# rPT2 -0.77310367 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -229.82125553 0.00000000
|
||
|
|
# E+rPT2 -229.52825019 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 10
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.654049137933620E-002
|
||
|
|
E = -228.755146525218
|
||
|
|
Variance = 3.81061252232975
|
||
|
|
PT norm = 0.615628761319305
|
||
|
|
PT2 = -1.06610900594115
|
||
|
|
rPT2 = -0.773103666058929
|
||
|
|
E+PT2 = -229.821255531159 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -229.528250191277 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.420597310419
|
||
|
|
Vee = 239.774235426831
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 228.782985579581
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.7849 -230.17982121
|
||
|
|
-0.7973 -230.36214419
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.701069 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 144.908654 s ] [ CPU TIME: 7852.650318 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -228.7736826900622
|
||
|
|
* S^2 of state 1 0.4205370227240829E-01
|
||
|
|
* Saved determinants 20
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 12
|
||
|
|
* Number of unique alpha determinants 12
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 144.963436 s ] [ CPU TIME: 7856.437046 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 144.963829 s ] [ CPU TIME: 7856.465512 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -228.7736826900622
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 144.967625 s ] [ CPU TIME: 7856.733690 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 144.968006 s ] [ CPU TIME: 7856.761118 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) 0.2319074198603630E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6525722592 0.172 3.7529883329 0.2695714590 4.0944
|
||
|
|
19 -229.7965632430 0.00 3.7456665981 0.3506854415 4.0947
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 149.084246 s ] [ CPU TIME: 7947.277738 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 149.084601 s ] [ CPU TIME: 7947.302017 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 0.8088613009620557E-01
|
||
|
|
|
||
|
|
Summary at N_det = 20
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -228.77368269
|
||
|
|
# PT2 -1.02288055 0.00000000
|
||
|
|
# rPT2 -0.75730479 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -229.79656324 0.00000000
|
||
|
|
# E+rPT2 -229.53098748 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 20
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 4.205370227240829E-002
|
||
|
|
E = -228.773682690062
|
||
|
|
Variance = 3.74566659814474
|
||
|
|
PT norm = 0.592186998762511
|
||
|
|
PT2 = -1.02288055292685
|
||
|
|
rPT2 = -0.757304788736266
|
||
|
|
E+PT2 = -229.796563242989 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -229.530987478798 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.421127489723
|
||
|
|
Vee = 239.740306346793
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 228.798908674079
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.7731 -229.66219686
|
||
|
|
-0.7849 -229.86824684
|
||
|
|
-0.7973 -230.07519775
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.701817 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 149.134738 s ] [ CPU TIME: 7950.626254 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -228.7927824063258
|
||
|
|
* S^2 of state 1 0.5913828857592524E-01
|
||
|
|
* Saved determinants 40
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 18
|
||
|
|
* Number of unique alpha determinants 17
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.701866 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 149.185734 s ] [ CPU TIME: 7954.061950 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 40
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.701866 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 149.186121 s ] [ CPU TIME: 7954.089039 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 40
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -228.7927824063258
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.701866 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 149.189998 s ] [ CPU TIME: 7954.355122 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 40
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.701866 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 149.190387 s ] [ CPU TIME: 7954.381864 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) 0.2358020395040512E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6077982944 0.195 3.6544755139 0.2418223596 5.0587
|
||
|
|
38 -229.7742753722 0.00 3.6819034980 0.3248351004 5.0592
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.702389 GB ] [ VIRT MEM : 14.378151 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154.271251 s ] [ CPU TIME: 8144.748258 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 40
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.702389 GB ] [ VIRT MEM : 14.378151 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154.271577 s ] [ CPU TIME: 8144.768515 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 0.1037348380696177
|
||
|
|
|
||
|
|
Summary at N_det = 40
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -228.79278241
|
||
|
|
# PT2 -0.98149297 0.00000000
|
||
|
|
# rPT2 -0.74084161 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -229.77427537 0.00000000
|
||
|
|
# E+rPT2 -229.53362401 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 40
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 5.913828857592524E-002
|
||
|
|
E = -228.792782406326
|
||
|
|
Variance = 3.68190349799974
|
||
|
|
PT norm = 0.569943067678712
|
||
|
|
PT2 = -0.981492965866232
|
||
|
|
rPT2 = -0.740841607814877
|
||
|
|
E+PT2 = -229.774275372192 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -229.533624014141 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.428361346522
|
||
|
|
Vee = 239.710738572231
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 228.816610589176
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.7573 -229.65226786
|
||
|
|
-0.7731 -229.65702562
|
||
|
|
-0.7849 -229.77101328
|
||
|
|
-0.7973 -229.92267122
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.703808 GB ] [ VIRT MEM : 14.380062 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154.332868 s ] [ CPU TIME: 8148.520835 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -228.8198994088955
|
||
|
|
* S^2 of state 1 0.3711488752774673E-01
|
||
|
|
* Saved determinants 80
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 30
|
||
|
|
* Number of unique alpha determinants 31
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.704056 GB ] [ VIRT MEM : 14.380230 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154.388492 s ] [ CPU TIME: 8152.036237 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 80
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.704056 GB ] [ VIRT MEM : 14.380230 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154.388897 s ] [ CPU TIME: 8152.062903 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 80
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -228.8198994088955
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.704056 GB ] [ VIRT MEM : 14.380230 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154.393065 s ] [ CPU TIME: 8152.332489 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 80
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.704056 GB ] [ VIRT MEM : 14.380230 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 154.393480 s ] [ CPU TIME: 8152.359478 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) 0.2435912787914276E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.5983808388 0.174 3.5267046553 0.2225645364 7.2476
|
||
|
|
70 -229.7321291818 0.998E-02 3.5834457820 0.2862226551 8.7435
|
||
|
|
76 -229.7506493354 0.00 3.5963323488 0.2954526872 9.5784
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.711388 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 163.997939 s ] [ CPU TIME: 8634.465060 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 80
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.711388 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 163.998322 s ] [ CPU TIME: 8634.489573 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 0.1357606445556215
|
||
|
|
|
||
|
|
Summary at N_det = 80
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -228.81989941
|
||
|
|
# PT2 -0.93074993 0.00000000
|
||
|
|
# rPT2 -0.71847466 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -229.75064934 0.00000000
|
||
|
|
# E+rPT2 -229.53837407 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 80
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.711488752774673E-002
|
||
|
|
E = -228.819899408895
|
||
|
|
Variance = 3.59633234876446
|
||
|
|
PT norm = 0.543555597158984
|
||
|
|
PT2 = -0.930749926553985
|
||
|
|
rPT2 = -0.718474658124072
|
||
|
|
E+PT2 = -229.750649335449 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -229.538374067020 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.442892146420
|
||
|
|
Vee = 239.670732844008
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 228.844030114728
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.7408 -229.69095601
|
||
|
|
-0.7573 -229.67583103
|
||
|
|
-0.7731 -229.67036298
|
||
|
|
-0.7849 -229.73113300
|
||
|
|
-0.7973 -229.83194627
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.711582 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 164.060992 s ] [ CPU TIME: 8638.560178 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -228.8544512377611
|
||
|
|
* S^2 of state 1 0.1378582764711756E-01
|
||
|
|
* Saved determinants 160
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 58
|
||
|
|
* Number of unique alpha determinants 59
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.711880 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 164.118059 s ] [ CPU TIME: 8642.426540 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 160
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.711880 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 164.118466 s ] [ CPU TIME: 8642.455545 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 160
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -228.8544512377611
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.711880 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 164.122481 s ] [ CPU TIME: 8642.739362 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 160
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.711880 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 164.122867 s ] [ CPU TIME: 8642.767171 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) 0.2591697573661804E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.5704696984 0.171 3.3482625731 0.1960795147 9.2269
|
||
|
|
68 -229.7014795843 0.147E-01 3.4546067237 0.2523826110 11.3750
|
||
|
|
86 -229.7087804774 0.122E-01 3.4592812923 0.2560375293 12.4524
|
||
|
|
135 -229.7139998493 0.795E-02 3.4464978084 0.2596789241 13.6625
|
||
|
|
140 -229.7141646952 0.767E-02 3.4448977426 0.2598776185 15.1347
|
||
|
|
154 -229.7246415824 0.00 3.4848692229 0.2626194565 15.5890
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.712040 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 179.737808 s ] [ CPU TIME: 9587.041928 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 160
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.712040 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 179.738194 s ] [ CPU TIME: 9587.067300 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 0.1762050322733896
|
||
|
|
|
||
|
|
Summary at N_det = 160
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -228.85445124
|
||
|
|
# PT2 -0.87019034 0.00000000
|
||
|
|
# rPT2 -0.68919447 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -229.72464158 0.00000000
|
||
|
|
# E+rPT2 -229.54364571 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 160
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.378582764711756E-002
|
||
|
|
E = -228.854451237761
|
||
|
|
Variance = 3.48486922290769
|
||
|
|
PT norm = 0.512464102690972
|
||
|
|
PT2 = -0.870190344655737
|
||
|
|
rPT2 = -0.689194468011462
|
||
|
|
E+PT2 = -229.724641582417 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -229.543645705773 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.460271693621
|
||
|
|
Vee = 239.622985428415
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 228.874605248656
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.7185 -229.66772906
|
||
|
|
-0.7408 -229.67701047
|
||
|
|
-0.7573 -229.67374002
|
||
|
|
-0.7731 -229.67132525
|
||
|
|
-0.7849 -229.70626351
|
||
|
|
-0.7973 -229.77205506
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.721512 GB ] [ VIRT MEM : 14.389980 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 179.854960 s ] [ CPU TIME: 9594.957566 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -228.8917428312415
|
||
|
|
* S^2 of state 1 0.2187330368180108E-01
|
||
|
|
* Saved determinants 320
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 118
|
||
|
|
* Number of unique alpha determinants 118
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.721546 GB ] [ VIRT MEM : 14.389980 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 179.919084 s ] [ CPU TIME: 9599.126817 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 320
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.721546 GB ] [ VIRT MEM : 14.389980 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 179.919492 s ] [ CPU TIME: 9599.155612 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 320
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -228.8917428312415
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.721546 GB ] [ VIRT MEM : 14.389980 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 179.923806 s ] [ CPU TIME: 9599.456694 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 320
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.721546 GB ] [ VIRT MEM : 14.389980 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 179.924193 s ] [ CPU TIME: 9599.484262 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) 0.2903267145156860E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.5406764364 0.172 3.2473032491 0.1697923259 12.7296
|
||
|
|
108 -229.6812473579 0.759E-02 3.2875892291 0.2280439997 13.7645
|
||
|
|
133 -229.6851207629 0.661E-02 3.2932417927 0.2295987057 15.3045
|
||
|
|
139 -229.6853041472 0.633E-02 3.2910432760 0.2298240036 16.6705
|
||
|
|
147 -229.6867366660 0.611E-02 3.2986051401 0.2300223813 18.1377
|
||
|
|
169 -229.6913409281 0.616E-02 3.3097807933 0.2317185024 19.3713
|
||
|
|
195 -229.6932690524 0.636E-02 3.3187368443 0.2320884291 20.4262
|
||
|
|
211 -229.6955961127 0.627E-02 3.3390480092 0.2319763609 22.5798
|
||
|
|
225 -229.6933995532 0.616E-02 3.3295634962 0.2314071294 23.6975
|
||
|
|
250 -229.6939863566 0.563E-02 3.3266110809 0.2318934034 24.7315
|
||
|
|
268 -229.6974592444 0.577E-02 3.3383284165 0.2329983865 25.8996
|
||
|
|
284 -229.6974075713 0.563E-02 3.3428020139 0.2326796857 27.1077
|
||
|
|
296 -229.6972800177 0.594E-02 3.3505439553 0.2321389436 28.1312
|
||
|
|
313 -229.7020442680 0.00 3.3597879993 0.2339962183 28.8795
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.721584 GB ] [ VIRT MEM : 14.390209 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 208.827129 s ] [ CPU TIME: 11513.176691 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 320
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.721584 GB ] [ VIRT MEM : 14.390209 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 208.827531 s ] [ CPU TIME: 11513.202721 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 0.2195344894941106
|
||
|
|
|
||
|
|
Summary at N_det = 320
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -228.89174283
|
||
|
|
# PT2 -0.81030144 0.00000000
|
||
|
|
# rPT2 -0.65664823 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -229.70204427 0.00000000
|
||
|
|
# E+rPT2 -229.54839106 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 320
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.187330368180108E-002
|
||
|
|
E = -228.891742831241
|
||
|
|
Variance = 3.35978799925428
|
||
|
|
PT norm = 0.483731556015154
|
||
|
|
PT2 = -0.810301436743569
|
||
|
|
rPT2 = -0.656648233387477
|
||
|
|
E+PT2 = -229.702044267985 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -229.548391064629 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.456954939699
|
||
|
|
Vee = 239.558203371858
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 228.898778957811
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.6892 -229.64413275
|
||
|
|
-0.7185 -229.65474920
|
||
|
|
-0.7408 -229.66356146
|
||
|
|
-0.7573 -229.66465504
|
||
|
|
-0.7731 -229.66489329
|
||
|
|
-0.7849 -229.68766700
|
||
|
|
-0.7973 -229.73258531
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.730675 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 209.097148 s ] [ CPU TIME: 11531.758234 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -228.9367488820007
|
||
|
|
* S^2 of state 1 0.2741316602258568E-01
|
||
|
|
* Saved determinants 640
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 201
|
||
|
|
* Number of unique alpha determinants 200
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.730675 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 209.165280 s ] [ CPU TIME: 11535.862464 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 640
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.730675 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 209.165634 s ] [ CPU TIME: 11535.887393 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 640
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -228.9367488820007
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.730675 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 209.169601 s ] [ CPU TIME: 11536.163956 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 640
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.730675 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 209.169938 s ] [ CPU TIME: 11536.187978 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) 0.3526406288146973E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.5208856587 0.158 2.9345579369 0.1477880275 19.3281
|
||
|
|
150 -229.6570423772 0.856E-02 3.1147341148 0.1987341886 20.4058
|
||
|
|
180 -229.6649232380 0.845E-02 3.1377342597 0.2013492749 21.5600
|
||
|
|
201 -229.6661762861 0.781E-02 3.1519334900 0.2012059845 22.8121
|
||
|
|
209 -229.6659304225 0.753E-02 3.1561318443 0.2007771019 23.9849
|
||
|
|
211 -229.6658561499 0.746E-02 3.1550919400 0.2007988776 26.3981
|
||
|
|
258 -229.6675986608 0.684E-02 3.1603182017 0.2012825530 28.1446
|
||
|
|
276 -229.6737191378 0.773E-02 3.1929988637 0.2024783829 29.1884
|
||
|
|
283 -229.6733326667 0.754E-02 3.1893732860 0.2024931262 30.2608
|
||
|
|
290 -229.6744101531 0.749E-02 3.1943161141 0.2027128381 31.7651
|
||
|
|
301 -229.6756152173 0.816E-02 3.2078195482 0.2025635691 32.9641
|
||
|
|
318 -229.6758883860 0.782E-02 3.2050215112 0.2028460148 35.4696
|
||
|
|
354 -229.6769552198 0.726E-02 3.2093938445 0.2031106087 36.7281
|
||
|
|
375 -229.6744691188 0.696E-02 3.2008256155 0.2024005822 38.7289
|
||
|
|
400 -229.6767069924 0.683E-02 3.2135536248 0.2027584595 40.2398
|
||
|
|
418 -229.6773119704 0.667E-02 3.2171259102 0.2028827872 41.2860
|
||
|
|
424 -229.6770400274 0.658E-02 3.2147102880 0.2028854992 42.4636
|
||
|
|
436 -229.6773166144 0.644E-02 3.2136877499 0.2030624355 44.0071
|
||
|
|
461 -229.6764020678 0.610E-02 3.2084072717 0.2029228037 45.2213
|
||
|
|
486 -229.6792638608 0.616E-02 3.2206577774 0.2036152354 46.6660
|
||
|
|
496 -229.6788370624 0.604E-02 3.2171449581 0.2036043321 47.7890
|
||
|
|
510 -229.6804660609 0.606E-02 3.2228378001 0.2041015821 49.2758
|
||
|
|
536 -229.6792984682 0.586E-02 3.2212654846 0.2036054368 50.4067
|
||
|
|
551 -229.6801993344 0.579E-02 3.2227644832 0.2039761861 51.6440
|
||
|
|
563 -229.6807688188 0.575E-02 3.2228898460 0.2042714403 52.8078
|
||
|
|
583 -229.6807300695 0.562E-02 3.2262812414 0.2040437840 53.8984
|
||
|
|
608 -229.6804657469 0.543E-02 3.2215238262 0.2041958174 55.0177
|
||
|
|
626 -229.6794400142 0.00 3.2102461442 0.2043229295 55.8758
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.732224 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 265.069032 s ] [ CPU TIME: 15405.599642 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 640
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.732224 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 265.069414 s ] [ CPU TIME: 15405.622881 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 0.2713993072087593
|
||
|
|
|
||
|
|
Summary at N_det = 640
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -228.93674888
|
||
|
|
# PT2 -0.74269113 0.00000000
|
||
|
|
# rPT2 -0.61668770 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -229.67944001 0.00000000
|
||
|
|
# E+rPT2 -229.55343658 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 640
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.741316602258568E-002
|
||
|
|
E = -228.936748882001
|
||
|
|
Variance = 3.21024614424007
|
||
|
|
PT norm = 0.452020939228012
|
||
|
|
PT2 = -0.742691132166853
|
||
|
|
rPT2 = -0.616687695612374
|
||
|
|
E+PT2 = -229.679440014168 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -229.553436577613 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.444077485274
|
||
|
|
Vee = 239.475791357614
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 228.923307466871
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.6566 -229.63130104
|
||
|
|
-0.6892 -229.63661232
|
||
|
|
-0.7185 -229.64444803
|
||
|
|
-0.7408 -229.65186555
|
||
|
|
-0.7573 -229.65456859
|
||
|
|
-0.7731 -229.65620525
|
||
|
|
-0.7849 -229.67195054
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 347
|
||
|
|
* Number of unique beta determinants 347
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.732746 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 265.135443 s ] [ CPU TIME: 15409.805586 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.732746 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 265.136551 s ] [ CPU TIME: 15409.879884 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.732746 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 265.137798 s ] [ CPU TIME: 15409.963146 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.732746 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 265.138606 s ] [ CPU TIME: 15410.017048 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.732746 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 265.138969 s ] [ CPU TIME: 15410.041552 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) 0.3220573067665100E-02
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -228.9374783859 0.027589 0.199E-01
|
||
|
|
2 -228.9862919229 0.033155 0.156E-02
|
||
|
|
3 -228.9869046385 0.032075 0.581E-04
|
||
|
|
4 -228.9869751923 0.032231 0.944E-06
|
||
|
|
5 -228.9869770710 0.032227 0.188E-07
|
||
|
|
6 -228.9869771071 0.032221 0.357E-09
|
||
|
|
7 -228.9869771078 0.032221 0.615E-11
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.733212 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 265.236169 s ] [ CPU TIME: 15416.701853 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.733212 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 265.236586 s ] [ CPU TIME: 15416.731238 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -228.9869771078373
|
||
|
|
* S^2 of state 1 0.3222128543233175E-01
|
||
|
|
* Saved determinants 1280
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.733372 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 265.328887 s ] [ CPU TIME: 15421.832138 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1280
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.733372 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 265.329273 s ] [ CPU TIME: 15421.859441 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1280
|
||
|
|
* Number of comb teeth 59
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -228.9869771078373
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.730354 GB ] [ VIRT MEM : 14.393272 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 265.340311 s ] [ CPU TIME: 15422.627153 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1280
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.730354 GB ] [ VIRT MEM : 14.393272 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 265.340703 s ] [ CPU TIME: 15422.654671 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1280
|
||
|
|
* Number of comb teeth 59
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 1280
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.4772857427597046E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6564720946 0.630E-03 3.0335283311 0.1740067076 32.2217
|
||
|
|
4 -229.6569721265 0.702E-03 3.0363458456 0.1741043070 33.2528
|
||
|
|
5 -229.6568223054 0.552E-03 3.0352326794 0.1740877534 36.9138
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.731403 GB ] [ VIRT MEM : 14.393272 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 303.924058 s ] [ CPU TIME: 17985.912249 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1280
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.731403 GB ] [ VIRT MEM : 14.393272 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 303.924453 s ] [ CPU TIME: 17985.936294 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1280
|
||
|
|
* Number of comb teeth 59
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.3291620006571093
|
||
|
|
|
||
|
|
Summary at N_det = 1280
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -228.98697711
|
||
|
|
# PT2 -0.66984520 0.00055242
|
||
|
|
# rPT2 -0.57052396 0.00047051
|
||
|
|
#
|
||
|
|
# E+PT2 -229.65682231 0.00055242
|
||
|
|
# E+rPT2 -229.55750107 0.00047051
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 1280
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.222128543233175E-002
|
||
|
|
E = -228.986977107837
|
||
|
|
Variance = 3.03523267944884
|
||
|
|
PT norm = 0.417238245320142
|
||
|
|
PT2 = -0.669845197569430
|
||
|
|
rPT2 = -0.570523962671194
|
||
|
|
E+PT2 = -229.656822305407 +/- 5.524248246837784E-004
|
||
|
|
E+rPT2 = -229.557501070508 +/- 4.705140847469635E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.437642992751
|
||
|
|
Vee = 239.394044843884
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 228.948391262241
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.6167 -229.60773294
|
||
|
|
-0.6566 -229.61784248
|
||
|
|
-0.6892 -229.62466903
|
||
|
|
-0.7185 -229.63202542
|
||
|
|
-0.7408 -229.63882912
|
||
|
|
-0.7573 -229.64238537
|
||
|
|
-0.7731 -229.64490741
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 591
|
||
|
|
* Number of unique beta determinants 590
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.731815 GB ] [ VIRT MEM : 14.393272 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 304.029062 s ] [ CPU TIME: 17992.579035 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) 0.5900710821151733E-02
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -228.9870035588 0.032190 0.214E-01
|
||
|
|
2 -229.0430875634 0.038630 0.167E-02
|
||
|
|
3 -229.0438566802 0.037511 0.677E-04
|
||
|
|
4 -229.0439447783 0.037864 0.130E-05
|
||
|
|
5 -229.0439474876 0.037878 0.369E-07
|
||
|
|
6 -229.0439475624 0.037876 0.786E-09
|
||
|
|
7 -229.0439475642 0.037876 0.167E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.733974 GB ] [ VIRT MEM : 14.395584 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 304.077438 s ] [ CPU TIME: 17995.926636 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.733974 GB ] [ VIRT MEM : 14.395584 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 304.077840 s ] [ CPU TIME: 17995.955897 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -229.0439475641669
|
||
|
|
* S^2 of state 1 0.3787616457599306E-01
|
||
|
|
* Saved determinants 2560
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.733456 GB ] [ VIRT MEM : 14.394428 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 304.209321 s ] [ CPU TIME: 18002.433513 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2560
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.733456 GB ] [ VIRT MEM : 14.394428 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 304.209720 s ] [ CPU TIME: 18002.461638 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2560
|
||
|
|
* Number of comb teeth 77
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -229.0439475641669
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.733456 GB ] [ VIRT MEM : 14.394428 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 304.219021 s ] [ CPU TIME: 18003.109163 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2560
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.733456 GB ] [ VIRT MEM : 14.394428 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 304.219413 s ] [ CPU TIME: 18003.136383 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2560
|
||
|
|
* Number of comb teeth 77
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 2560
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7265467643737793E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6393713591 0.159E-02 2.8496874008 0.1448302284 57.5848
|
||
|
|
7 -229.6391540590 0.471E-03 2.8484071847 0.1447917195 61.9746
|
||
|
|
8 -229.6393472275 0.441E-03 2.8502363640 0.1448037532 68.6799
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.735867 GB ] [ VIRT MEM : 14.393288 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 373.195011 s ] [ CPU TIME: 22679.308732 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2560
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.735867 GB ] [ VIRT MEM : 14.393288 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 373.195406 s ] [ CPU TIME: 22679.333326 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2560
|
||
|
|
* Number of comb teeth 77
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.3931284829640186
|
||
|
|
|
||
|
|
Summary at N_det = 2560
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -229.04394756
|
||
|
|
# PT2 -0.59539966 0.00044114
|
||
|
|
# rPT2 -0.52008885 0.00038534
|
||
|
|
#
|
||
|
|
# E+PT2 -229.63934723 0.00044114
|
||
|
|
# E+rPT2 -229.56403641 0.00038534
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 2560
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.787616457599306E-002
|
||
|
|
E = -229.043947564167
|
||
|
|
Variance = 2.85023636404320
|
||
|
|
PT norm = 0.380530883321600
|
||
|
|
PT2 = -0.595399663310130
|
||
|
|
rPT2 = -0.520088846377259
|
||
|
|
E+PT2 = -229.639347227477 +/- 4.411359506152892E-004
|
||
|
|
E+rPT2 = -229.564036410544 +/- 3.853376173837985E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.437754533912
|
||
|
|
Vee = 239.307829426061
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 228.977747764896
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5705 -229.63142909
|
||
|
|
-0.6167 -229.62094603
|
||
|
|
-0.6566 -229.62198927
|
||
|
|
-0.6892 -229.62493253
|
||
|
|
-0.7185 -229.62939552
|
||
|
|
-0.7408 -229.63416065
|
||
|
|
-0.7573 -229.63706383
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 1024
|
||
|
|
* Number of unique beta determinants 1025
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.736507 GB ] [ VIRT MEM : 14.393288 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 373.262301 s ] [ CPU TIME: 22683.596820 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) 0.1104352623224258E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -229.0440175216 0.037847 0.223E-01
|
||
|
|
2 -229.1073693041 0.035922 0.157E-02
|
||
|
|
3 -229.1082554690 0.034496 0.798E-04
|
||
|
|
4 -229.1083612184 0.034732 0.175E-05
|
||
|
|
5 -229.1083646631 0.034734 0.724E-07
|
||
|
|
6 -229.1083647955 0.034725 0.228E-08
|
||
|
|
7 -229.1083648002 0.034726 0.559E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.742447 GB ] [ VIRT MEM : 14.399044 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 373.327126 s ] [ CPU TIME: 22688.137404 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.741386 GB ] [ VIRT MEM : 14.396744 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 373.327750 s ] [ CPU TIME: 22688.182733 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -229.1083648001895
|
||
|
|
* S^2 of state 1 0.3472550438209854E-01
|
||
|
|
* Saved determinants 5120
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.741402 GB ] [ VIRT MEM : 14.399498 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 373.541743 s ] [ CPU TIME: 22697.624094 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5120
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.741402 GB ] [ VIRT MEM : 14.399498 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 373.542144 s ] [ CPU TIME: 22697.652904 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5120
|
||
|
|
* Number of comb teeth 93
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -229.1083648001895
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.742027 GB ] [ VIRT MEM : 14.399498 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 373.550585 s ] [ CPU TIME: 22698.249649 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5120
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.742027 GB ] [ VIRT MEM : 14.399498 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 373.550978 s ] [ CPU TIME: 22698.277711 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5120
|
||
|
|
* Number of comb teeth 93
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 5120
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1225062847137451
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6262129720 0.995E-03 2.6394536289 0.1166586191 115.5414
|
||
|
|
14 -229.6260775952 0.240E-03 2.6369478667 0.1166741900 118.1759
|
||
|
|
15 -229.6259907455 0.231E-03 2.6363810598 0.1166632010 122.5737
|
||
|
|
16 -229.6260908120 0.234E-03 2.6370885341 0.1166785682 126.2910
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.841839 GB ] [ VIRT MEM : 14.491184 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 499.880724 s ] [ CPU TIME: 31744.334770 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5120
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.841839 GB ] [ VIRT MEM : 14.491184 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 499.881153 s ] [ CPU TIME: 31744.365800 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5120
|
||
|
|
* Number of comb teeth 93
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.4639855741856925
|
||
|
|
|
||
|
|
Summary at N_det = 5120
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -229.10836480
|
||
|
|
# PT2 -0.51772601 0.00023413
|
||
|
|
# rPT2 -0.46363029 0.00020966
|
||
|
|
#
|
||
|
|
# E+PT2 -229.62609081 0.00023413
|
||
|
|
# E+rPT2 -229.57199509 0.00020966
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 5120
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.472550438209854E-002
|
||
|
|
E = -229.108364800189
|
||
|
|
Variance = 2.63708853409067
|
||
|
|
PT norm = 0.341582447216161
|
||
|
|
PT2 = -0.517726011815542
|
||
|
|
rPT2 = -0.463630293029323
|
||
|
|
E+PT2 = -229.626090812005 +/- 2.341272390196389E-004
|
||
|
|
E+rPT2 = -229.571995093219 +/- 2.096639495708702E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.432837508192
|
||
|
|
Vee = 239.207357164710
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 229.008885764504
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5201 -229.63735076
|
||
|
|
-0.5705 -229.63481413
|
||
|
|
-0.6167 -229.62827552
|
||
|
|
-0.6566 -229.62704642
|
||
|
|
-0.6892 -229.62788960
|
||
|
|
-0.7185 -229.63029654
|
||
|
|
-0.7408 -229.63335504
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 1781
|
||
|
|
* Number of unique beta determinants 1781
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.843113 GB ] [ VIRT MEM : 14.491184 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 499.956749 s ] [ CPU TIME: 31749.669417 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) 0.2087812870740891E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -229.1083818717 0.034725 0.214E-01
|
||
|
|
2 -229.1755362730 0.030965 0.128E-02
|
||
|
|
3 -229.1764961676 0.029818 0.101E-03
|
||
|
|
4 -229.1766212632 0.030020 0.314E-05
|
||
|
|
5 -229.1766265759 0.030021 0.197E-06
|
||
|
|
6 -229.1766269387 0.030013 0.786E-08
|
||
|
|
7 -229.1766269553 0.030012 0.343E-09
|
||
|
|
8 -229.1766269561 0.030012 0.130E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.854446 GB ] [ VIRT MEM : 14.500362 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 500.117516 s ] [ CPU TIME: 31761.149568 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.851715 GB ] [ VIRT MEM : 14.495773 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 500.118348 s ] [ CPU TIME: 31761.210067 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -229.1766269560631
|
||
|
|
* S^2 of state 1 0.3001189343387325E-01
|
||
|
|
* Saved determinants 10240
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.849567 GB ] [ VIRT MEM : 14.493057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 500.658054 s ] [ CPU TIME: 31788.161164 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10240
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.849567 GB ] [ VIRT MEM : 14.493057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 500.658491 s ] [ CPU TIME: 31788.192845 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10240
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* PT2 Energy denominator -229.1766269560631
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.846939 GB ] [ VIRT MEM : 14.491184 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 500.667552 s ] [ CPU TIME: 31788.843105 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10240
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.846939 GB ] [ VIRT MEM : 14.491184 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 500.667967 s ] [ CPU TIME: 31788.873331 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10240
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 10587
|
||
|
|
* Number of fragmented tasks 347
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2222455322742462
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6160969682 0.589E-03 2.3917537467 0.0913316999 114.5550
|
||
|
|
8 -229.6167346429 0.428E-03 2.3978425055 0.0913925861 117.2712
|
||
|
|
9 -229.6169520736 0.500E-03 2.4010570758 0.0913738602 128.6165
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.004078 GB ] [ VIRT MEM : 14.630657 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 637.175640 s ] [ CPU TIME: 41576.139410 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10240
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.004078 GB ] [ VIRT MEM : 14.630657 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 637.176058 s ] [ CPU TIME: 41576.169850 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10240
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.5378735521753327
|
||
|
|
|
||
|
|
Summary at N_det = 10240
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -229.17662696
|
||
|
|
# PT2 -0.44032512 0.00050039
|
||
|
|
# rPT2 -0.40345947 0.00045849
|
||
|
|
#
|
||
|
|
# E+PT2 -229.61695207 0.00050039
|
||
|
|
# E+rPT2 -229.58008642 0.00045849
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 10240
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.001189343387325E-002
|
||
|
|
E = -229.176626956063
|
||
|
|
Variance = 2.40105707583223
|
||
|
|
PT norm = 0.302281094738255
|
||
|
|
PT2 = -0.440325117499553
|
||
|
|
rPT2 = -0.403459468421090
|
||
|
|
E+PT2 = -229.616952073563 +/- 5.003873397270396E-004
|
||
|
|
E+rPT2 = -229.580086424484 +/- 4.584930590318179E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.437096445811
|
||
|
|
Vee = 239.106680040198
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 229.045559670761
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4636 -229.63434070
|
||
|
|
-0.5201 -229.63565585
|
||
|
|
-0.5705 -229.63487757
|
||
|
|
-0.6167 -229.63108486
|
||
|
|
-0.6566 -229.62976838
|
||
|
|
-0.6892 -229.62989128
|
||
|
|
-0.7185 -229.63124391
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 3119
|
||
|
|
* Number of unique beta determinants 3120
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.006138 GB ] [ VIRT MEM : 14.630657 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 637.299785 s ] [ CPU TIME: 41584.881017 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) 0.3985065594315529E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -229.1766591886 0.030018 0.188E-01
|
||
|
|
2 -229.2429815360 0.024300 0.999E-03
|
||
|
|
3 -229.2439254286 0.023455 0.108E-03
|
||
|
|
4 -229.2440586083 0.023589 0.261E-05
|
||
|
|
5 -229.2440643470 0.023584 0.163E-06
|
||
|
|
6 -229.2440646722 0.023576 0.886E-08
|
||
|
|
7 -229.2440646912 0.023575 0.553E-09
|
||
|
|
8 -229.2440646923 0.023575 0.248E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.025131 GB ] [ VIRT MEM : 14.653809 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 637.750825 s ] [ CPU TIME: 41617.252835 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.016979 GB ] [ VIRT MEM : 14.639938 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 637.752467 s ] [ CPU TIME: 41617.371180 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -229.2440646923496
|
||
|
|
* S^2 of state 1 0.2357490408333245E-01
|
||
|
|
* Saved determinants 20480
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.011219 GB ] [ VIRT MEM : 14.630657 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 638.300291 s ] [ CPU TIME: 41639.059363 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20480
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.011219 GB ] [ VIRT MEM : 14.630657 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 638.300757 s ] [ CPU TIME: 41639.092878 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20480
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* PT2 Energy denominator -229.2440646923496
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.015141 GB ] [ VIRT MEM : 14.635563 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 638.314719 s ] [ CPU TIME: 41640.095265 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20480
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.015141 GB ] [ VIRT MEM : 14.635563 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 638.315150 s ] [ CPU TIME: 41640.126800 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20480
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* Number of tasks 21194
|
||
|
|
* Number of fragmented tasks 357
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.4216868340969085
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6131213840 0.193E-02 2.1554665964 0.0704138138 151.1675
|
||
|
|
8 -229.6115867244 0.899E-03 2.1434888620 0.0702553710 160.1223
|
||
|
|
9 -229.6109307597 0.974E-03 2.1390692895 0.0701505218 170.9463
|
||
|
|
12 -229.6107326778 0.742E-03 2.1358472377 0.0701761602 188.7403
|
||
|
|
13 -229.6109604051 0.718E-03 2.1378631559 0.0701963891 203.7714
|
||
|
|
14 -229.6114482173 0.739E-03 2.1413400265 0.0702666930 224.2328
|
||
|
|
18 -229.6113858779 0.657E-03 2.1408027760 0.0702572998 240.4788
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.195686 GB ] [ VIRT MEM : 14.757458 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 890.000099 s ] [ CPU TIME: 59695.973475 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20480
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.195686 GB ] [ VIRT MEM : 14.757458 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 890.000553 s ] [ CPU TIME: 59696.006154 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 0.6100953612375624
|
||
|
|
|
||
|
|
Summary at N_det = 20480
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -229.24406469
|
||
|
|
# PT2 -0.36732119 0.00065703
|
||
|
|
# rPT2 -0.34320830 0.00061390
|
||
|
|
#
|
||
|
|
# E+PT2 -229.61138588 0.00065703
|
||
|
|
# E+rPT2 -229.58727299 0.00061390
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 20480
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.357490408333245E-002
|
||
|
|
E = -229.244064692350
|
||
|
|
Variance = 2.14080277599700
|
||
|
|
PT norm = 0.265060936014814
|
||
|
|
PT2 = -0.367321185556197
|
||
|
|
rPT2 = -0.343208297317363
|
||
|
|
E+PT2 = -229.611385877906 +/- 6.570336498838788E-004
|
||
|
|
E+rPT2 = -229.587272989667 +/- 6.139025167181903E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.452138513771
|
||
|
|
Vee = 239.014888427914
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 229.084955614719
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4035 -229.62820977
|
||
|
|
-0.4636 -229.63096752
|
||
|
|
-0.5201 -229.63278682
|
||
|
|
-0.5705 -229.63304739
|
||
|
|
-0.6167 -229.63103323
|
||
|
|
-0.6566 -229.63017675
|
||
|
|
-0.6892 -229.63020774
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 5649
|
||
|
|
* Number of unique beta determinants 5648
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.200565 GB ] [ VIRT MEM : 14.757458 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 890.236960 s ] [ CPU TIME: 59712.882292 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) 0.7719568163156509E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -229.2440682405 0.023578 0.153E-01
|
||
|
|
2 -229.3054354334 0.017176 0.708E-03
|
||
|
|
3 -229.3063725709 0.016637 0.119E-03
|
||
|
|
4 -229.3065073870 0.016764 0.285E-05
|
||
|
|
5 -229.3065145194 0.016766 0.197E-06
|
||
|
|
6 -229.3065149412 0.016761 0.112E-07
|
||
|
|
7 -229.3065149674 0.016760 0.616E-09
|
||
|
|
8 -229.3065149690 0.016760 0.403E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.235298 GB ] [ VIRT MEM : 14.805088 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 891.593348 s ] [ CPU TIME: 59810.299475 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.218910 GB ] [ VIRT MEM : 14.777248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 891.596142 s ] [ CPU TIME: 59810.500861 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -229.3065149689926
|
||
|
|
* S^2 of state 1 0.1676042243388065E-01
|
||
|
|
* Saved determinants 40960
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.206879 GB ] [ VIRT MEM : 14.759480 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 892.480894 s ] [ CPU TIME: 59844.429654 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 40960
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.206879 GB ] [ VIRT MEM : 14.759480 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 892.481395 s ] [ CPU TIME: 59844.465230 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 40960
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* PT2 Energy denominator -229.3065149689926
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.217926 GB ] [ VIRT MEM : 14.769268 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 892.504195 s ] [ CPU TIME: 59846.102713 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 40960
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.217926 GB ] [ VIRT MEM : 14.769268 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 892.504689 s ] [ CPU TIME: 59846.138569 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 40960
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* Number of tasks 51065
|
||
|
|
* Number of fragmented tasks 8806
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8205694377422332
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6100014080 0.178E-02 1.8927198160 0.0536594103 182.2602
|
||
|
|
8 -229.6096286435 0.798E-03 1.8906961610 0.0535531964 205.1941
|
||
|
|
9 -229.6095356856 0.609E-03 1.8904582340 0.0535381553 231.7744
|
||
|
|
11 -229.6096176234 0.465E-03 1.8911954955 0.0535574981 237.7181
|
||
|
|
12 -229.6098550945 0.489E-03 1.8936782402 0.0535733111 257.4569
|
||
|
|
13 -229.6097263083 0.467E-03 1.8923729131 0.0535618591 261.9601
|
||
|
|
14 -229.6096894292 0.434E-03 1.8914620394 0.0535759993 272.6980
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.910763 GB ] [ VIRT MEM : 15.374176 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1165.463570 s ] [ CPU TIME: 79423.777918 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 40960
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.910763 GB ] [ VIRT MEM : 15.374176 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1165.464050 s ] [ CPU TIME: 79423.812422 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 0.6756696686749257
|
||
|
|
|
||
|
|
Summary at N_det = 40960
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -229.30651497
|
||
|
|
# PT2 -0.30317446 0.00043368
|
||
|
|
# rPT2 -0.28775756 0.00041163
|
||
|
|
#
|
||
|
|
# E+PT2 -229.60968943 0.00043368
|
||
|
|
# E+rPT2 -229.59427253 0.00041163
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 40960
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.676042243388065E-002
|
||
|
|
E = -229.306514968993
|
||
|
|
Variance = 1.89146203941882
|
||
|
|
PT norm = 0.231464898590599
|
||
|
|
PT2 = -0.303174460220198
|
||
|
|
rPT2 = -0.287757561322117
|
||
|
|
E+PT2 = -229.609689429213 +/- 4.336828866924833E-004
|
||
|
|
E+rPT2 = -229.594272530315 +/- 4.116294287161430E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.493982457798
|
||
|
|
Vee = 238.955486460545
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 229.123751249471
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3432 -229.63059614
|
||
|
|
-0.4035 -229.62947076
|
||
|
|
-0.4636 -229.63056764
|
||
|
|
-0.5201 -229.63178593
|
||
|
|
-0.5705 -229.63215953
|
||
|
|
-0.6167 -229.63094616
|
||
|
|
-0.6566 -229.63036157
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 10331
|
||
|
|
* Number of unique beta determinants 10328
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.920082 GB ] [ VIRT MEM : 15.374176 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1166.095965 s ] [ CPU TIME: 79469.131563 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) 0.1503715664148331
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -229.3065155889 0.016759 0.114E-01
|
||
|
|
2 -229.3583880172 0.011299 0.454E-03
|
||
|
|
3 -229.3593035074 0.011025 0.102E-03
|
||
|
|
4 -229.3594082290 0.011115 0.356E-05
|
||
|
|
5 -229.3594169631 0.011113 0.230E-06
|
||
|
|
6 -229.3594175356 0.011110 0.154E-07
|
||
|
|
7 -229.3594175753 0.011110 0.923E-09
|
||
|
|
8 -229.3594175781 0.011110 0.638E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.984844 GB ] [ VIRT MEM : 15.480579 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1170.670337 s ] [ CPU TIME: 79797.665709 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.951870 GB ] [ VIRT MEM : 15.424908 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1170.675108 s ] [ CPU TIME: 79798.009056 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -229.3594175780977
|
||
|
|
* S^2 of state 1 0.1111040911605222E-01
|
||
|
|
* Saved determinants 81920
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.921829 GB ] [ VIRT MEM : 15.389664 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1172.224672 s ] [ CPU TIME: 79849.596189 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 81920
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.921829 GB ] [ VIRT MEM : 15.389664 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1172.225267 s ] [ CPU TIME: 79849.639316 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 81920
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 9
|
||
|
|
* PT2 Energy denominator -229.3594175780977
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.942085 GB ] [ VIRT MEM : 15.410179 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1172.264531 s ] [ CPU TIME: 79852.458507 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 81920
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.942085 GB ] [ VIRT MEM : 15.410179 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1172.265099 s ] [ CPU TIME: 79852.499895 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 81920
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 9
|
||
|
|
* Number of tasks 109702
|
||
|
|
* Number of fragmented tasks 12385
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 1.618334645032883
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6080377951 0.110E-02 1.6317582379 0.0413888028 213.7246
|
||
|
|
5 -229.6076599346 0.754E-03 1.6304894192 0.0412983972 223.9781
|
||
|
|
6 -229.6079923977 0.760E-03 1.6317451585 0.0413771437 233.0131
|
||
|
|
7 -229.6085075094 0.830E-03 1.6360626180 0.0414428490 265.3876
|
||
|
|
8 -229.6092605054 0.106E-02 1.6419104852 0.0415550265 318.9040
|
||
|
|
10 -229.6091259917 0.892E-03 1.6417687456 0.0415313963 337.6071
|
||
|
|
11 -229.6094250280 0.830E-03 1.6432432824 0.0415804545 340.1976
|
||
|
|
12 -229.6096536058 0.791E-03 1.6452881859 0.0416080213 355.1833
|
||
|
|
13 -229.6093134113 0.805E-03 1.6426054793 0.0415587251 369.4010
|
||
|
|
14 -229.6092383199 0.748E-03 1.6419783321 0.0415518801 383.3541
|
||
|
|
15 -229.6091337407 0.734E-03 1.6410730953 0.0415437875 423.9914
|
||
|
|
17 -229.6087497652 0.705E-03 1.6396618144 0.0414626236 446.8681
|
||
|
|
18 -229.6088081345 0.666E-03 1.6401367276 0.0414739518 461.2656
|
||
|
|
19 -229.6088256844 0.630E-03 1.6406038595 0.0414680542 476.7795
|
||
|
|
20 -229.6089394409 0.635E-03 1.6412856511 0.0414895480 513.7852
|
||
|
|
23 -229.6090339272 0.533E-03 1.6428030426 0.0414889705 531.0943
|
||
|
|
24 -229.6089430629 0.519E-03 1.6421304992 0.0414743620 540.2881
|
||
|
|
25 -229.6088598743 0.504E-03 1.6419863824 0.0414530282 543.4761
|
||
|
|
26 -229.6089928604 0.465E-03 1.6428406561 0.0414747069 563.9853
|
||
|
|
27 -229.6090340911 0.449E-03 1.6434585985 0.0414699402 589.7493
|
||
|
|
28 -229.6091320412 0.444E-03 1.6447013195 0.0414754359 613.0111
|
||
|
|
29 -229.6091724997 0.413E-03 1.6448480644 0.0414842026 623.4240
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.599472 GB ] [ VIRT MEM : 15.892624 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1820.225675 s ] [ CPU TIME: 126343.006592 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 81920
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.599472 GB ] [ VIRT MEM : 15.892624 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1820.226259 s ] [ CPU TIME: 126343.049271 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 0.7312149711461546
|
||
|
|
|
||
|
|
Summary at N_det = 81920
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -229.35941758
|
||
|
|
# PT2 -0.24975492 0.00041264
|
||
|
|
# rPT2 -0.23980673 0.00039621
|
||
|
|
#
|
||
|
|
# E+PT2 -229.60917250 0.00041264
|
||
|
|
# E+rPT2 -229.59922431 0.00039621
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 81920
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.111040911605222E-002
|
||
|
|
E = -229.359417578098
|
||
|
|
Variance = 1.64484806442808
|
||
|
|
PT norm = 0.203676710985907
|
||
|
|
PT2 = -0.249754921572942
|
||
|
|
rPT2 = -0.239806730577301
|
||
|
|
E+PT2 = -229.609172499671 +/- 4.126428795964624E-004
|
||
|
|
E+rPT2 = -229.599224308675 +/- 3.962065661361961E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.528486795056
|
||
|
|
Vee = 238.891624404543
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 229.169215033625
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2878 -229.62398863
|
||
|
|
-0.3432 -229.62721838
|
||
|
|
-0.4035 -229.62782294
|
||
|
|
-0.4636 -229.62898937
|
||
|
|
-0.5201 -229.63015670
|
||
|
|
-0.5705 -229.63069849
|
||
|
|
-0.6167 -229.63003171
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 19431
|
||
|
|
* Number of unique alpha determinants 19435
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.592014 GB ] [ VIRT MEM : 15.880005 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1822.806548 s ] [ CPU TIME: 126528.124090 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) 0.2956763058900833
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -229.3594189755 0.011110 0.787E-02
|
||
|
|
2 -229.3999943895 0.007157 0.319E-03
|
||
|
|
3 -229.4008732284 0.007043 0.697E-04
|
||
|
|
4 -229.4009543405 0.007104 0.479E-05
|
||
|
|
5 -229.4009646441 0.007116 0.413E-06
|
||
|
|
6 -229.4009656455 0.007119 0.328E-07
|
||
|
|
7 -229.4009657443 0.007122 0.317E-08
|
||
|
|
8 -229.4009657538 0.007123 0.288E-09
|
||
|
|
9 -229.4009657548 0.007123 0.289E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.791767 GB ] [ VIRT MEM : 16.096462 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1844.782984 s ] [ CPU TIME: 128098.753306 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.718586 GB ] [ VIRT MEM : 15.985615 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1844.793444 s ] [ CPU TIME: 128099.505246 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -229.4009657547833
|
||
|
|
* S^2 of state 1 0.7123027130826926E-02
|
||
|
|
* Saved determinants 163840
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.617191 GB ] [ VIRT MEM : 15.881107 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1847.658963 s ] [ CPU TIME: 128171.073938 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 163840
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.617191 GB ] [ VIRT MEM : 15.881107 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1847.659776 s ] [ CPU TIME: 128171.132758 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 163840
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 17
|
||
|
|
* PT2 Energy denominator -229.4009657547833
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.645077 GB ] [ VIRT MEM : 15.909214 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1847.733773 s ] [ CPU TIME: 128176.446505 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 163840
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.645077 GB ] [ VIRT MEM : 15.909214 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1847.734563 s ] [ CPU TIME: 128176.503721 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 163840
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 17
|
||
|
|
* Number of tasks 218978
|
||
|
|
* Number of fragmented tasks 15970
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 3.213865059614181
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6097705887 0.151E-02 1.4247375209 0.0333067448 255.8303
|
||
|
|
4 -229.6092252579 0.134E-02 1.4221773530 0.0332183329 344.9863
|
||
|
|
5 -229.6098734451 0.132E-02 1.4305414204 0.0332576286 359.6133
|
||
|
|
6 -229.6098357748 0.113E-02 1.4278875591 0.0333239769 428.7863
|
||
|
|
7 -229.6101316552 0.961E-03 1.4336361057 0.0332814637 442.3086
|
||
|
|
8 -229.6097046108 0.938E-03 1.4297780674 0.0332371587 523.1803
|
||
|
|
10 -229.6087105796 0.110E-02 1.4216282120 0.0331174412 524.2577
|
||
|
|
11 -229.6087274905 0.993E-03 1.4225281783 0.0330982933 555.0366
|
||
|
|
12 -229.6089670961 0.875E-03 1.4253635184 0.0331264712 595.6733
|
||
|
|
14 -229.6091269600 0.828E-03 1.4262531603 0.0331555368 625.5403
|
||
|
|
15 -229.6090786750 0.771E-03 1.4246762793 0.0331791638 665.5333
|
||
|
|
16 -229.6087664631 0.781E-03 1.4222298164 0.0331371629 669.7853
|
||
|
|
17 -229.6090550290 0.789E-03 1.4254317306 0.0331642151 681.8963
|
||
|
|
18 -229.6090595510 0.743E-03 1.4255772106 0.0331624014 712.5833
|
||
|
|
19 -229.6090647961 0.672E-03 1.4249606331 0.0331786162 776.9893
|
||
|
|
22 -229.6094567345 0.643E-03 1.4292338205 0.0332009872 805.2975
|
||
|
|
24 -229.6093990433 0.574E-03 1.4298710309 0.0331743013 834.7057
|
||
|
|
25 -229.6094199989 0.551E-03 1.4301775881 0.0331710471 844.9741
|
||
|
|
26 -229.6093515388 0.533E-03 1.4296451923 0.0331631079 916.2763
|
||
|
|
28 -229.6094008891 0.560E-03 1.4297163034 0.0331790809 930.6723
|
||
|
|
29 -229.6095237843 0.554E-03 1.4306440666 0.0332000911 989.4300
|
||
|
|
30 -229.6095394076 0.528E-03 1.4311176026 0.0331932710 1010.3513
|
||
|
|
32 -229.6092330566 0.539E-03 1.4282535813 0.0331584855 1018.6815
|
||
|
|
33 -229.6091063365 0.527E-03 1.4272095163 0.0331451135 1098.3633
|
||
|
|
34 -229.6090302052 0.516E-03 1.4267725587 0.0331325790 1134.1885
|
||
|
|
38 -229.6088641762 0.470E-03 1.4248786479 0.0331205994 1143.5443
|
||
|
|
39 -229.6089376122 0.463E-03 1.4249942398 0.0331407083 1153.3397
|
||
|
|
40 -229.6089519416 0.452E-03 1.4248224969 0.0331474587 1154.6824
|
||
|
|
41 -229.6090337614 0.448E-03 1.4257412804 0.0331541443 1243.8356
|
||
|
|
43 -229.6089276277 0.440E-03 1.4247550683 0.0331435719 1269.1863
|
||
|
|
44 -229.6089304432 0.430E-03 1.4246837259 0.0331464454 1292.7323
|
||
|
|
46 -229.6089922070 0.411E-03 1.4253367815 0.0331492217 1313.5073
|
||
|
|
47 -229.6089945447 0.403E-03 1.4254218304 0.0331471359 1330.2431
|
||
|
|
50 -229.6091158903 0.376E-03 1.4267019708 0.0331552356 1393.5766
|
||
|
|
52 -229.6090703515 0.365E-03 1.4258836275 0.0331586020 1405.7410
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.405186 GB ] [ VIRT MEM : 17.115452 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3254.150035 s ] [ CPU TIME: 229087.614157 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 163840
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.405186 GB ] [ VIRT MEM : 17.115452 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3254.150840 s ] [ CPU TIME: 229087.671465 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 163840
|
||
|
|
* 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 0.7750326598781910
|
||
|
|
|
||
|
|
Summary at N_det = 163840
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -229.40096575
|
||
|
|
# PT2 -0.20810460 0.00036474
|
||
|
|
# rPT2 -0.20142561 0.00035303
|
||
|
|
#
|
||
|
|
# E+PT2 -229.60907035 0.00036474
|
||
|
|
# E+rPT2 -229.60239136 0.00035303
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 163840
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 7.123027130826926E-003
|
||
|
|
E = -229.400965754783
|
||
|
|
Variance = 1.42588362747232
|
||
|
|
PT norm = 0.182095035613465
|
||
|
|
PT2 = -0.208104596717451
|
||
|
|
rPT2 = -0.201425605241628
|
||
|
|
E+PT2 = -229.609070351501 +/- 3.647363842768916E-004
|
||
|
|
E+rPT2 = -229.602391360025 +/- 3.530303900800627E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.558017179929
|
||
|
|
Vee = 238.840042883609
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 229.208778762747
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2398 -229.61901217
|
||
|
|
-0.2878 -229.62157293
|
||
|
|
-0.3432 -229.62448484
|
||
|
|
-0.4035 -229.62573230
|
||
|
|
-0.4636 -229.62705421
|
||
|
|
-0.5201 -229.62826752
|
||
|
|
-0.5705 -229.62895217
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 38063
|
||
|
|
* Number of unique alpha determinants 38143
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.210995 GB ] [ VIRT MEM : 16.916683 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3265.176980 s ] [ CPU TIME: 229879.221114 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) 0.5882993042469025
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -229.4009663010 0.007123 0.510E-02
|
||
|
|
2 -229.4302037001 0.004862 0.232E-03
|
||
|
|
3 -229.4310075339 0.004815 0.353E-04
|
||
|
|
4 -229.4310760743 0.004846 0.604E-05
|
||
|
|
5 -229.4310864971 0.004858 0.990E-06
|
||
|
|
6 -229.4310883547 0.004861 0.934E-07
|
||
|
|
7 -229.4310886552 0.004864 0.104E-07
|
||
|
|
8 -229.4310886885 0.004865 0.957E-09
|
||
|
|
9 -229.4310886918 0.004865 0.100E-09
|
||
|
|
10 -229.4310886921 0.004865 0.117E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.568295 GB ] [ VIRT MEM : 17.334187 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3374.289258 s ] [ CPU TIME: 237660.887682 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.260757 GB ] [ VIRT MEM : 16.966499 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3374.341244 s ] [ CPU TIME: 237664.621235 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -229.4310886920963
|
||
|
|
* S^2 of state 1 0.4864913266398860E-02
|
||
|
|
* Saved determinants 327680
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.220970 GB ] [ VIRT MEM : 16.923744 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3379.889716 s ] [ CPU TIME: 237772.639648 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 327680
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.220970 GB ] [ VIRT MEM : 16.923744 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3379.890907 s ] [ CPU TIME: 237772.725570 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 327680
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 33
|
||
|
|
* PT2 Energy denominator -229.4310886920963
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.296017 GB ] [ VIRT MEM : 17.002361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3380.064820 s ] [ CPU TIME: 237785.214612 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 327680
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.296017 GB ] [ VIRT MEM : 17.002361 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3380.066001 s ] [ CPU TIME: 237785.299933 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 327680
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 33
|
||
|
|
* Number of tasks 419716
|
||
|
|
* Number of fragmented tasks 18900
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 6.404925888776779
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6114402368 0.552E-03 1.2829329460 0.0278152573 555.3151
|
||
|
|
4 -229.6112575692 0.421E-03 1.2797200631 0.0278015021 595.7963
|
||
|
|
5 -229.6100060839 0.142E-02 1.2664262532 0.0277091804 796.0210
|
||
|
|
7 -229.6092669388 0.173E-02 1.2577883797 0.0276447951 817.6554
|
||
|
|
10 -229.6089003014 0.145E-02 1.2520237823 0.0276361323 843.1943
|
||
|
|
11 -229.6090694378 0.132E-02 1.2528921909 0.0276642271 876.4943
|
||
|
|
12 -229.6089520526 0.121E-02 1.2504853004 0.0276808656 929.9839
|
||
|
|
13 -229.6089184195 0.111E-02 1.2513378929 0.0276549556 1076.3123
|
||
|
|
14 -229.6089378247 0.103E-02 1.2507140913 0.0276745977 1101.5872
|
||
|
|
15 -229.6088899199 0.942E-03 1.2505318022 0.0276579070 1133.5763
|
||
|
|
18 -229.6089406690 0.790E-03 1.2496670003 0.0276823538 1198.6263
|
||
|
|
19 -229.6090752038 0.741E-03 1.2500000951 0.0277253813 1219.7958
|
||
|
|
20 -229.6090370821 0.704E-03 1.2505278587 0.0277015039 1274.5556
|
||
|
|
22 -229.6087732856 0.631E-03 1.2485111505 0.0276662513 1355.2244
|
||
|
|
24 -229.6089616281 0.603E-03 1.2500837097 0.0276923533 1370.7101
|
||
|
|
27 -229.6090389457 0.560E-03 1.2508377274 0.0276969191 1629.7343
|
||
|
|
32 -229.6093472641 0.516E-03 1.2535436856 0.0277352146 1759.0822
|
||
|
|
34 -229.6095772718 0.494E-03 1.2552510818 0.0277668604 1800.7363
|
||
|
|
35 -229.6096005417 0.456E-03 1.2550480710 0.0277794361 1862.1163
|
||
|
|
38 -229.6095489557 0.430E-03 1.2544023529 0.0277766624 1882.9766
|
||
|
|
40 -229.6097001801 0.425E-03 1.2553803501 0.0277984403 1905.9013
|
||
|
|
41 -229.6096282710 0.421E-03 1.2547045306 0.0277896031 2000.6013
|
||
|
|
42 -229.6095503820 0.418E-03 1.2540829525 0.0277773270 2350.4643
|
||
|
|
58 -229.6097450523 0.354E-03 1.2549832310 0.0278153229 2411.0188
|
||
|
|
59 -229.6097563084 0.335E-03 1.2550748521 0.0278168903 2412.4279
|
||
|
|
60 -229.6097058306 0.333E-03 1.2545779921 0.0278111095 2635.5358
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.117435 GB ] [ VIRT MEM : 20.085648 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6017.097546 s ] [ CPU TIME: 426978.134414 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 327680
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.117435 GB ] [ VIRT MEM : 20.085648 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6017.098623 s ] [ CPU TIME: 426978.212679 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 327680
|
||
|
|
* 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 0.8064285078652442
|
||
|
|
|
||
|
|
Summary at N_det = 327680
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -229.43108869
|
||
|
|
# PT2 -0.17863240 0.00030530
|
||
|
|
# rPT2 -0.17379825 0.00029704
|
||
|
|
#
|
||
|
|
# E+PT2 -229.60972109 0.00030530
|
||
|
|
# E+rPT2 -229.60488695 0.00029704
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 327680
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 4.864913266398860E-003
|
||
|
|
E = -229.431088692096
|
||
|
|
Variance = 1.25458980470710
|
||
|
|
PT norm = 0.166777419430299
|
||
|
|
PT2 = -0.178632401538825
|
||
|
|
rPT2 = -0.173798253919141
|
||
|
|
E+PT2 = -229.609721093635 +/- 3.053021754182815E-004
|
||
|
|
E+rPT2 = -229.604886946015 +/- 2.970400921015452E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.571547279040
|
||
|
|
Vee = 238.792122945946
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 229.240105862208
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2014 -229.62058619
|
||
|
|
-0.2398 -229.61971268
|
||
|
|
-0.2878 -229.62106288
|
||
|
|
-0.3432 -229.62327124
|
||
|
|
-0.4035 -229.62451322
|
||
|
|
-0.4636 -229.62577325
|
||
|
|
-0.5201 -229.62692675
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 76905
|
||
|
|
* Number of unique alpha determinants 77253
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.000683 GB ] [ VIRT MEM : 19.957195 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6063.136271 s ] [ CPU TIME: 430235.576604 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) 1.180367104709148
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -229.4310888038 0.004865 0.310E-02
|
||
|
|
2 -229.4497946502 0.003718 0.177E-03
|
||
|
|
3 -229.4504565467 0.003738 0.218E-04
|
||
|
|
4 -229.4505321131 0.003767 0.644E-05
|
||
|
|
5 -229.4505474498 0.003781 0.126E-05
|
||
|
|
6 -229.4505509796 0.003794 0.355E-06
|
||
|
|
7 -229.4505518063 0.003803 0.359E-07
|
||
|
|
8 -229.4505519337 0.003804 0.502E-08
|
||
|
|
9 -229.4505519515 0.003803 0.703E-09
|
||
|
|
10 -229.4505519540 0.003803 0.105E-09
|
||
|
|
11 -229.4505519544 0.003803 0.164E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.751488 GB ] [ VIRT MEM : 20.800976 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6557.816018 s ] [ CPU TIME: 465360.586625 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.107079 GB ] [ VIRT MEM : 20.067078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6557.902720 s ] [ CPU TIME: 465366.534586 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -229.4505519544271
|
||
|
|
* S^2 of state 1 0.3803143713824979E-02
|
||
|
|
* Saved determinants 655360
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.953159 GB ] [ VIRT MEM : 19.907383 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6568.740707 s ] [ CPU TIME: 465545.295012 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 655358
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.953159 GB ] [ VIRT MEM : 19.907383 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6568.742629 s ] [ CPU TIME: 465545.429550 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 655358
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 66
|
||
|
|
* PT2 Energy denominator -229.4505519544271
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.109344 GB ] [ VIRT MEM : 20.064621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6569.130034 s ] [ CPU TIME: 465572.796451 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 655358
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.109344 GB ] [ VIRT MEM : 20.064621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6569.131908 s ] [ CPU TIME: 465572.931652 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 655358
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 66
|
||
|
|
* Number of tasks 838114
|
||
|
|
* Number of fragmented tasks 21062
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 12.78708426900208
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6119901782 0.293E-02 1.1580618764 0.0246618515 939.7118
|
||
|
|
4 -229.6116269586 0.202E-02 1.1525521804 0.0246457317 943.5957
|
||
|
|
5 -229.6101950044 0.225E-02 1.1402471281 0.0244828662 1059.1195
|
||
|
|
6 -229.6095763608 0.189E-02 1.1338372390 0.0244430163 1225.0148
|
||
|
|
7 -229.6102547050 0.173E-02 1.1377033215 0.0245713148 1487.3877
|
||
|
|
8 -229.6097174491 0.151E-02 1.1335904971 0.0245020162 1613.3186
|
||
|
|
12 -229.6110001649 0.129E-02 1.1432658137 0.0246882563 1910.5682
|
||
|
|
17 -229.6111391901 0.103E-02 1.1433119809 0.0247136072 2001.7237
|
||
|
|
18 -229.6110760280 0.976E-03 1.1433776884 0.0247015973 2062.0038
|
||
|
|
19 -229.6108098824 0.925E-03 1.1403622466 0.0246886208 2131.8518
|
||
|
|
20 -229.6107482658 0.879E-03 1.1397416386 0.0246794707 2156.5737
|
||
|
|
22 -229.6107750212 0.830E-03 1.1401512688 0.0246741964 2186.0228
|
||
|
|
23 -229.6104267787 0.867E-03 1.1372697399 0.0246260811 2244.4297
|
||
|
|
24 -229.6105807189 0.844E-03 1.1377475160 0.0246605870 2371.7247
|
||
|
|
25 -229.6105441432 0.801E-03 1.1379892750 0.0246401990 2410.9756
|
||
|
|
26 -229.6106938063 0.784E-03 1.1394217150 0.0246558344 2467.1477
|
||
|
|
27 -229.6107206151 0.755E-03 1.1391384626 0.0246650071 2573.2847
|
||
|
|
28 -229.6107264604 0.727E-03 1.1393898471 0.0246602761 2655.4637
|
||
|
|
29 -229.6108998815 0.723E-03 1.1409300130 0.0246807707 2708.3357
|
||
|
|
30 -229.6109557200 0.673E-03 1.1411458524 0.0246903452 2796.3317
|
||
|
|
32 -229.6109488180 0.624E-03 1.1409988068 0.0246910998 2972.4158
|
||
|
|
34 -229.6106498809 0.623E-03 1.1387146238 0.0246477843 3117.4826
|
||
|
|
35 -229.6107487125 0.613E-03 1.1396708870 0.0246593327 3158.1808
|
||
|
|
37 -229.6106830819 0.573E-03 1.1388944841 0.0246557986 3203.5807
|
||
|
|
38 -229.6108862350 0.594E-03 1.1408896830 0.0246754193 3327.2099
|
||
|
|
41 -229.6107663675 0.561E-03 1.1396948961 0.0246618922 3517.5767
|
||
|
|
43 -229.6107259759 0.541E-03 1.1394703567 0.0246524882 3539.8028
|
||
|
|
45 -229.6107501672 0.518E-03 1.1399762857 0.0246497645 3616.2998
|
||
|
|
46 -229.6106621735 0.518E-03 1.1387698191 0.0246506477 3677.7404
|
||
|
|
47 -229.6106558539 0.507E-03 1.1387101683 0.0246502677 3872.2360
|
||
|
|
49 -229.6107327120 0.505E-03 1.1390289911 0.0246664238 3884.6092
|
||
|
|
52 -229.6106625255 0.452E-03 1.1387480292 0.0246548404 4202.0406
|
||
|
|
59 -229.6104599560 0.397E-03 1.1364909752 0.0246430387 4217.2337
|
||
|
|
61 -229.6105381253 0.388E-03 1.1370698934 0.0246531322 4280.8188
|
||
|
|
63 -229.6104258215 0.359E-03 1.1363411503 0.0246374198 4374.2419
|
||
|
|
65 -229.6103857219 0.349E-03 1.1363136544 0.0246279773 4413.7738
|
||
|
|
68 -229.6103622867 0.335E-03 1.1360107008 0.0246258417 4444.8768
|
||
|
|
69 -229.6104047608 0.333E-03 1.1364784189 0.0246299375 4602.1168
|
||
|
|
70 -229.6104572702 0.332E-03 1.1370917876 0.0246335964 4634.3750
|
||
|
|
71 -229.6105647859 0.332E-03 1.1379875800 0.0246474783 4733.8008
|
||
|
|
74 -229.6105692839 0.333E-03 1.1381532245 0.0246460205 4891.8048
|
||
|
|
80 -229.6106362320 0.314E-03 1.1394500581 0.0246444047 4960.6328
|
||
|
|
81 -229.6106175195 0.310E-03 1.1393675986 0.0246406354 4963.9067
|
||
|
|
84 -229.6106894060 0.306E-03 1.1399707937 0.0246483692 5008.1451
|
||
|
|
85 -229.6106351281 0.308E-03 1.1394884164 0.0246419379 5106.6588
|
||
|
|
86 -229.6106769508 0.307E-03 1.1399102242 0.0246467606 5305.0927
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.751541 GB ] [ VIRT MEM : 21.027313 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11877.131645 s ] [ CPU TIME: 846364.537516 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 655358
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.751541 GB ] [ VIRT MEM : 21.027313 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11877.133525 s ] [ CPU TIME: 846364.672884 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 655358
|
||
|
|
* 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 0.8263221792243254
|
||
|
|
|
||
|
|
Summary at N_det = 655360
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -229.45055195
|
||
|
|
# PT2 -0.16012500 0.00030686
|
||
|
|
# rPT2 -0.15627336 0.00029948
|
||
|
|
#
|
||
|
|
# E+PT2 -229.61067695 0.00030686
|
||
|
|
# E+rPT2 -229.60682532 0.00029948
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 655360
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.803143713824979E-003
|
||
|
|
E = -229.450551954427
|
||
|
|
Variance = 1.13991022418847
|
||
|
|
PT norm = 0.156992867866944
|
||
|
|
PT2 = -0.160124996390994
|
||
|
|
rPT2 = -0.156273364201445
|
||
|
|
E+PT2 = -229.610676950818 +/- 3.068595022743165E-004
|
||
|
|
E+rPT2 = -229.606825318628 +/- 2.994783315435292E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.579847673765
|
||
|
|
Vee = 238.759558490200
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 229.261507450349
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1738 -229.62411022
|
||
|
|
-0.2014 -229.62197375
|
||
|
|
-0.2398 -229.62069661
|
||
|
|
-0.2878 -229.62132851
|
||
|
|
-0.3432 -229.62296220
|
||
|
|
-0.4035 -229.62402522
|
||
|
|
-0.4636 -229.62513840
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 155927
|
||
|
|
* Number of unique alpha determinants 156351
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.023392 GB ] [ VIRT MEM : 21.332363 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12038.536969 s ] [ CPU TIME: 857593.024506 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) 2.368038445711136
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -229.4505519801 0.003803 0.200E-02
|
||
|
|
2 -229.4619102891 0.004225 0.157E-03
|
||
|
|
3 -229.4623560556 0.004411 0.321E-04
|
||
|
|
4 -229.4624239445 0.004542 0.852E-05
|
||
|
|
5 -229.4624410121 0.004611 0.124E-05
|
||
|
|
6 -229.4624446422 0.004665 0.224E-06
|
||
|
|
7 -229.4624454387 0.004699 0.410E-07
|
||
|
|
8 -229.4624455841 0.004709 0.751E-08
|
||
|
|
9 -229.4624456109 0.004710 0.112E-08
|
||
|
|
10 -229.4624456153 0.004709 0.182E-09
|
||
|
|
11 -229.4624456160 0.004709 0.304E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 19.401897 GB ] [ VIRT MEM : 22.886803 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13816.875737 s ] [ CPU TIME: 980687.069607 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.113033 GB ] [ VIRT MEM : 21.420483 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13817.022842 s ] [ CPU TIME: 980692.985622 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -229.4624456159761
|
||
|
|
* S^2 of state 1 0.4708649202323860E-02
|
||
|
|
* Saved determinants 1310720
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.882206 GB ] [ VIRT MEM : 21.183155 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13838.776984 s ] [ CPU TIME: 981018.142729 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1310681
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.882206 GB ] [ VIRT MEM : 21.183155 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13838.780286 s ] [ CPU TIME: 981018.376973 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1310681
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 132
|
||
|
|
* PT2 Energy denominator -229.4624456159761
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.271793 GB ] [ VIRT MEM : 21.574783 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13839.685716 s ] [ CPU TIME: 981072.688667 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1310681
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.271793 GB ] [ VIRT MEM : 21.574783 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13839.688991 s ] [ CPU TIME: 981072.924346 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1310681
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 132
|
||
|
|
* Number of tasks 1608853
|
||
|
|
* Number of fragmented tasks 22412
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 25.55140013571829
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6084577828 0.263E-02 1.0572907039 0.0221133714 1571.0882
|
||
|
|
4 -229.6079971229 0.171E-02 1.0567013346 0.0219839473 1864.2443
|
||
|
|
5 -229.6090965798 0.172E-02 1.0646580080 0.0221560647 1999.8263
|
||
|
|
6 -229.6093941327 0.145E-02 1.0661872241 0.0222138313 2256.9782
|
||
|
|
7 -229.6108422152 0.194E-02 1.0735000161 0.0224743071 2454.8795
|
||
|
|
8 -229.6105591532 0.167E-02 1.0693361866 0.0224691663 2809.0783
|
||
|
|
9 -229.6107884639 0.142E-02 1.0681905294 0.0225668661 2867.2313
|
||
|
|
12 -229.6107992356 0.107E-02 1.0659755304 0.0226006820 3176.2423
|
||
|
|
15 -229.6109281696 0.102E-02 1.0685574611 0.0225912050 3480.3313
|
||
|
|
18 -229.6114660808 0.931E-03 1.0712165847 0.0226888202 3606.7693
|
||
|
|
19 -229.6113961575 0.877E-03 1.0702699943 0.0226925863 3618.3392
|
||
|
|
20 -229.6114536213 0.834E-03 1.0704954599 0.0227082380 3833.6573
|
||
|
|
22 -229.6114166257 0.774E-03 1.0701651123 0.0227087514 3898.2214
|
||
|
|
23 -229.6112761859 0.752E-03 1.0691392443 0.0226856157 3965.3630
|
||
|
|
24 -229.6110516760 0.755E-03 1.0679049619 0.0226450182 4552.8442
|
||
|
|
27 -229.6110079991 0.701E-03 1.0677084341 0.0226420535 4677.9392
|
||
|
|
28 -229.6108683335 0.688E-03 1.0667587413 0.0226244589 5055.3013
|
||
|
|
32 -229.6109878947 0.695E-03 1.0676826708 0.0226311290 5106.6084
|
||
|
|
33 -229.6110307906 0.675E-03 1.0680607041 0.0226347078 5275.6093
|
||
|
|
34 -229.6111451486 0.665E-03 1.0690981006 0.0226449334 5442.5343
|
||
|
|
36 -229.6110071622 0.635E-03 1.0683854254 0.0226195289 5607.4395
|
||
|
|
37 -229.6111151743 0.619E-03 1.0694566130 0.0226280049 5650.3564
|
||
|
|
39 -229.6111999118 0.593E-03 1.0704855156 0.0226396427 5721.1843
|
||
|
|
41 -229.6112693822 0.568E-03 1.0704707621 0.0226591581 5977.4453
|
||
|
|
42 -229.6113304786 0.558E-03 1.0704003975 0.0226799382 6128.7901
|
||
|
|
43 -229.6114566612 0.559E-03 1.0710684205 0.0227005287 6301.5450
|
||
|
|
45 -229.6114802376 0.535E-03 1.0714737618 0.0227026357 6469.9334
|
||
|
|
47 -229.6114835389 0.514E-03 1.0716055439 0.0226997590 6524.9003
|
||
|
|
49 -229.6115275594 0.504E-03 1.0725781200 0.0226947178 6530.2266
|
||
|
|
50 -229.6113843233 0.490E-03 1.0715725600 0.0226724102 6863.8457
|
||
|
|
54 -229.6114262482 0.463E-03 1.0716826305 0.0226787279 7446.0953
|
||
|
|
61 -229.6110204907 0.451E-03 1.0687339365 0.0226209098 7693.9233
|
||
|
|
67 -229.6110920182 0.464E-03 1.0686754091 0.0226399252 7853.1562
|
||
|
|
69 -229.6111085490 0.452E-03 1.0686822507 0.0226430605 7864.4673
|
||
|
|
71 -229.6111723307 0.440E-03 1.0690778943 0.0226555469 8102.3843
|
||
|
|
72 -229.6111753666 0.434E-03 1.0692881980 0.0226544053 8163.5043
|
||
|
|
74 -229.6111818307 0.422E-03 1.0694501061 0.0226541221 8298.1422
|
||
|
|
77 -229.6111581231 0.409E-03 1.0697881571 0.0226435651 8417.0474
|
||
|
|
79 -229.6110968412 0.401E-03 1.0695760448 0.0226307445 8587.0924
|
||
|
|
80 -229.6110964686 0.396E-03 1.0695883969 0.0226308044 8681.5683
|
||
|
|
82 -229.6111245842 0.387E-03 1.0697309632 0.0226365643 8717.7202
|
||
|
|
84 -229.6112033093 0.383E-03 1.0703280715 0.0226475358 8758.3693
|
||
|
|
85 -229.6112048673 0.379E-03 1.0704193284 0.0226472643 8861.8333
|
||
|
|
86 -229.6112234162 0.375E-03 1.0703740074 0.0226533173 8877.1123
|
||
|
|
87 -229.6113055267 0.387E-03 1.0714169345 0.0226568781 9047.4163
|
||
|
|
88 -229.6113061043 0.382E-03 1.0714022451 0.0226573187 9173.6793
|
||
|
|
90 -229.6112774241 0.377E-03 1.0711839029 0.0226540971 9267.0643
|
||
|
|
91 -229.6112371156 0.375E-03 1.0709406918 0.0226475880 9352.8235
|
||
|
|
92 -229.6112421927 0.371E-03 1.0709515738 0.0226483816 9375.4403
|
||
|
|
93 -229.6113025897 0.364E-03 1.0714926385 0.0226533341 9387.6093
|
||
|
|
94 -229.6112574371 0.363E-03 1.0712160814 0.0226457112 9791.5874
|
||
|
|
103 -229.6112575386 0.335E-03 1.0718288702 0.0226349321 9861.5103
|
||
|
|
104 -229.6112370497 0.332E-03 1.0716597482 0.0226326137 10047.0390
|
||
|
|
106 -229.6111501642 0.332E-03 1.0709657183 0.0226214773 10079.8472
|
||
|
|
107 -229.6111419493 0.329E-03 1.0708349542 0.0226208571 10357.7141
|
||
|
|
109 -229.6111043121 0.333E-03 1.0706048797 0.0226144880 10426.4980
|
||
|
|
110 -229.6110776645 0.331E-03 1.0704567031 0.0226099109 11150.9493
|
||
|
|
126 -229.6114025731 0.296E-03 1.0730594855 0.0226516464 11205.4513
|
||
|
|
127 -229.6114358486 0.295E-03 1.0734004312 0.0226557205 11286.6160
|
||
|
|
128 -229.6114190328 0.293E-03 1.0732261387 0.0226537250 11373.6522
|
||
|
|
131 -229.6114362363 0.292E-03 1.0732059995 0.0226584628 11520.4390
|
||
|
|
132 -229.6114763769 0.293E-03 1.0735541084 0.0226637329 11527.1990
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 19.850719 GB ] [ VIRT MEM : 22.895908 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25372.990012 s ] [ CPU TIME: 1808309.423705 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1310681
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 19.850719 GB ] [ VIRT MEM : 22.895908 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25372.993264 s ] [ CPU TIME: 1808309.657678 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1310681
|
||
|
|
* 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 0.8383112162487515
|
||
|
|
|
||
|
|
Summary at N_det = 1310720
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -229.46244562
|
||
|
|
# PT2 -0.14900074 0.00029234
|
||
|
|
# rPT2 -0.14569909 0.00028586
|
||
|
|
#
|
||
|
|
# E+PT2 -229.61144636 0.00029234
|
||
|
|
# E+rPT2 -229.60814471 0.00028586
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 1310720
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 4.708649202323860E-003
|
||
|
|
E = -229.462445615976
|
||
|
|
Variance = 1.07323469697373
|
||
|
|
PT norm = 0.150534809244305
|
||
|
|
PT2 = -0.149000740818207
|
||
|
|
rPT2 = -0.145699093182045
|
||
|
|
E+PT2 = -229.611446356794 +/- 2.923385885803041E-004
|
||
|
|
E+rPT2 = -229.608144709158 +/- 2.858607750832375E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.578037487112
|
||
|
|
Vee = 238.732546860200
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 229.274815232147
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1563 -229.62632412
|
||
|
|
-0.1738 -229.62492042
|
||
|
|
-0.2014 -229.62291147
|
||
|
|
-0.2398 -229.62149363
|
||
|
|
-0.2878 -229.62173167
|
||
|
|
-0.3432 -229.62298211
|
||
|
|
-0.4035 -229.62387540
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 299317
|
||
|
|
* Number of unique alpha determinants 299381
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 20.268238 GB ] [ VIRT MEM : 23.789764 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25807.219614 s ] [ CPU TIME: 1837333.143364 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) 4.682307057082653
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -229.4624456222 0.004709 0.145E-02
|
||
|
|
2 -229.4701494566 0.005795 0.156E-03
|
||
|
|
3 -229.4704346696 0.006016 0.307E-04
|
||
|
|
4 -229.4704981678 0.006179 0.652E-05
|
||
|
|
5 -229.4705179726 0.006311 0.111E-05
|
||
|
|
6 -229.4705222682 0.006363 0.242E-06
|
||
|
|
7 -229.4705230938 0.006378 0.433E-07
|
||
|
|
8 -229.4705232537 0.006376 0.848E-08
|
||
|
|
9 -229.4705232853 0.006372 0.177E-08
|
||
|
|
10 -229.4705232919 0.006370 0.331E-09
|
||
|
|
11 -229.4705232931 0.006370 0.620E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 22.161758 GB ] [ VIRT MEM : 25.931465 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30624.168691 s ] [ CPU TIME: 2159431.345178 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 19.583828 GB ] [ VIRT MEM : 23.000301 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30624.529608 s ] [ CPU TIME: 2159437.988961 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -229.4705232931297
|
||
|
|
* S^2 of state 1 0.6369550710436214E-02
|
||
|
|
* Saved determinants 2621440
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.673920 GB ] [ VIRT MEM : 21.855942 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30668.311539 s ] [ CPU TIME: 2160039.725777 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2621240
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 18.673920 GB ] [ VIRT MEM : 21.855942 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30668.317985 s ] [ CPU TIME: 2160040.182614 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2621240
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 263
|
||
|
|
* PT2 Energy denominator -229.4705232931297
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 19.404621 GB ] [ VIRT MEM : 22.587887 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30670.323279 s ] [ CPU TIME: 2160134.406468 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2621240
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 19.404621 GB ] [ VIRT MEM : 22.587887 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30670.329581 s ] [ CPU TIME: 2160134.859635 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2621240
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 263
|
||
|
|
* Number of tasks 3120527
|
||
|
|
* Number of fragmented tasks 23307
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 51.07999273687601
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6139487878 0.328E-02 1.0586154583 0.0213358623 3108.8605
|
||
|
|
5 -229.6143216158 0.153E-02 1.0597855660 0.0214227141 3460.6671
|
||
|
|
7 -229.6145102934 0.117E-02 1.0598149299 0.0214322925 4351.6564
|
||
|
|
11 -229.6135680648 0.108E-02 1.0514582759 0.0213159069 5299.7414
|
||
|
|
14 -229.6134761304 0.832E-03 1.0478499105 0.0213574408 5347.2614
|
||
|
|
15 -229.6135665660 0.765E-03 1.0475981321 0.0213802904 5527.2545
|
||
|
|
18 -229.6134536554 0.765E-03 1.0468786249 0.0213642789 6133.8723
|
||
|
|
19 -229.6132765620 0.745E-03 1.0455032748 0.0213384301 6947.3583
|
||
|
|
26 -229.6126500686 0.683E-03 1.0393973030 0.0212757702 6982.0904
|
||
|
|
27 -229.6126307341 0.658E-03 1.0388155534 0.0212775091 7510.3894
|
||
|
|
28 -229.6127722696 0.649E-03 1.0404088981 0.0212929477 7767.9436
|
||
|
|
29 -229.6126241555 0.644E-03 1.0390630620 0.0212762513 8328.5884
|
||
|
|
32 -229.6124565560 0.583E-03 1.0381026102 0.0212491588 9029.6651
|
||
|
|
33 -229.6123987473 0.567E-03 1.0374859281 0.0212451035 9107.6124
|
||
|
|
36 -229.6122605467 0.528E-03 1.0361433356 0.0212336605 10209.3193
|
||
|
|
45 -229.6121566266 0.489E-03 1.0327099496 0.0212592652 10391.7094
|
||
|
|
47 -229.6123315205 0.474E-03 1.0344152196 0.0212808490 11287.4245
|
||
|
|
49 -229.6122689009 0.471E-03 1.0336639270 0.0212768079 11569.8674
|
||
|
|
54 -229.6121468741 0.445E-03 1.0328729059 0.0212533833 11771.8481
|
||
|
|
55 -229.6121558193 0.437E-03 1.0330031112 0.0212542149 11960.7529
|
||
|
|
56 -229.6122210374 0.434E-03 1.0338998216 0.0212581217 11968.7380
|
||
|
|
58 -229.6122972887 0.439E-03 1.0340017076 0.0212762269 11979.8302
|
||
|
|
59 -229.6122569167 0.434E-03 1.0334737058 0.0212736320 12136.8304
|
||
|
|
62 -229.6121774008 0.416E-03 1.0325187132 0.0212686141 12332.2084
|
||
|
|
63 -229.6122085815 0.410E-03 1.0328318743 0.0212717492 12576.8644
|
||
|
|
64 -229.6121664173 0.406E-03 1.0324694811 0.0212674533 12797.5684
|
||
|
|
68 -229.6120999287 0.389E-03 1.0321158565 0.0212543430 12825.7174
|
||
|
|
69 -229.6121340938 0.385E-03 1.0324233151 0.0212585740 13021.0178
|
||
|
|
70 -229.6122601130 0.376E-03 1.0331555553 0.0212822163 13435.2165
|
||
|
|
72 -229.6124145505 0.382E-03 1.0341455420 0.0213088516 13842.1026
|
||
|
|
79 -229.6122307461 0.351E-03 1.0332218835 0.0212765908 14039.1493
|
||
|
|
80 -229.6122340572 0.346E-03 1.0333343569 0.0212753579 14180.9481
|
||
|
|
82 -229.6121412873 0.348E-03 1.0325015520 0.0212647669 14214.0163
|
||
|
|
83 -229.6121208556 0.345E-03 1.0322694084 0.0212638479 14403.6024
|
||
|
|
85 -229.6121299052 0.337E-03 1.0323117516 0.0212654920 14648.4454
|
||
|
|
86 -229.6120960234 0.334E-03 1.0320302003 0.0212608254 14745.6344
|
||
|
|
87 -229.6121241495 0.326E-03 1.0325690143 0.0212574722 14789.8324
|
||
|
|
88 -229.6121707728 0.325E-03 1.0328762087 0.0212652278 15106.6674
|
||
|
|
90 -229.6121572331 0.322E-03 1.0327015134 0.0212640317 16817.7186
|
||
|
|
112 -229.6120864045 0.283E-03 1.0324324448 0.0212491272 17070.7385
|
||
|
|
113 -229.6120717020 0.281E-03 1.0324921700 0.0212441376 17247.0354
|
||
|
|
114 -229.6120480339 0.279E-03 1.0324039525 0.0212398177 17304.7794
|
||
|
|
116 -229.6119337330 0.273E-03 1.0316681093 0.0212215076 17404.9705
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.084831 GB ] [ VIRT MEM : 29.272808 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48087.022111 s ] [ CPU TIME: 3409181.883750 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2621240
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.084831 GB ] [ VIRT MEM : 29.272808 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48087.028416 s ] [ CPU TIME: 3409182.330238 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2621240
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 263
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8464841803168530
|
||
|
|
|
||
|
|
Summary at N_det = 2621440
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -229.47052329
|
||
|
|
# PT2 -0.14140176 0.00026853
|
||
|
|
# rPT2 -0.13846367 0.00026295
|
||
|
|
#
|
||
|
|
# E+PT2 -229.61192505 0.00026853
|
||
|
|
# E+rPT2 -229.60898696 0.00026295
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 2621440
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 6.369550710436214E-003
|
||
|
|
E = -229.470523293130
|
||
|
|
Variance = 1.03165284684030
|
||
|
|
PT norm = 0.145668126336215
|
||
|
|
PT2 = -0.141401755509312
|
||
|
|
rPT2 = -0.138463666850099
|
||
|
|
E+PT2 = -229.611925048639 +/- 2.685281020905417E-004
|
||
|
|
E+rPT2 = -229.608986959980 +/- 2.629485435582564E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.579133384351
|
||
|
|
Vee = 238.714123156264
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 229.286257156168
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1457 -229.62510503
|
||
|
|
-0.1563 -229.62584149
|
||
|
|
-0.1738 -229.62508051
|
||
|
|
-0.2014 -229.62338426
|
||
|
|
-0.2398 -229.62199690
|
||
|
|
-0.2878 -229.62203687
|
||
|
|
-0.3432 -229.62304759
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 541830
|
||
|
|
* Number of unique alpha determinants 541542
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.773308 GB ] [ VIRT MEM : 21.632961 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 49210.583872 s ] [ CPU TIME: 3483923.042887 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 5242880
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 9.135221090167761
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -229.4705232960 0.006370 0.121E-02
|
||
|
|
2 -229.4767720598 0.007375 0.132E-03
|
||
|
|
3 -229.4770037062 0.007566 0.220E-04
|
||
|
|
4 -229.4770506663 0.007698 0.488E-05
|
||
|
|
5 -229.4770651306 0.007783 0.136E-05
|
||
|
|
6 -229.4770700217 0.007845 0.319E-06
|
||
|
|
7 -229.4770713429 0.007877 0.809E-07
|
||
|
|
8 -229.4770716324 0.007882 0.172E-07
|
||
|
|
9 -229.4770716972 0.007882 0.391E-08
|
||
|
|
10 -229.4770717119 0.007879 0.834E-09
|
||
|
|
11 -229.4770717151 0.007878 0.165E-09
|
||
|
|
12 -229.4770717157 0.007877 0.359E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 23.073372 GB ] [ VIRT MEM : 27.405235 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 62572.021682 s ] [ CPU TIME: 4373591.051588 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.526527 GB ] [ VIRT MEM : 21.387642 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 62572.806334 s ] [ CPU TIME: 4373597.890700 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -229.4770717157417
|
||
|
|
* S^2 of state 1 0.7876592596751296E-02
|
||
|
|
* Saved determinants 5242880
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.225677 GB ] [ VIRT MEM : 19.328300 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 62659.674308 s ] [ CPU TIME: 4374719.631089 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5241744
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.225677 GB ] [ VIRT MEM : 19.328300 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 62659.686459 s ] [ CPU TIME: 4374720.504283 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5241744
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 525
|
||
|
|
* PT2 Energy denominator -229.4770717157417
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.834713 GB ] [ VIRT MEM : 20.940140 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 62664.136971 s ] [ CPU TIME: 4374897.812287 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5241744
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.834713 GB ] [ VIRT MEM : 20.940140 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 62664.148633 s ] [ CPU TIME: 4374897.823863 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5241744
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 525
|
||
|
|
* Number of tasks 6045846
|
||
|
|
* Number of fragmented tasks 23991
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 102.1371613103151
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6144332478 0.256E-02 1.0112649908 0.0204335495 4004.5034
|
||
|
|
4 -229.6146174120 0.168E-02 1.0111984476 0.0204708980 4735.3847
|
||
|
|
5 -229.6137334679 0.155E-02 1.0050983490 0.0203254475 5230.3329
|
||
|
|
6 -229.6142540367 0.135E-02 1.0103240286 0.0203794078 5823.8848
|
||
|
|
7 -229.6136805419 0.136E-02 1.0071648692 0.0202625405 6727.7838
|
||
|
|
8 -229.6139385789 0.120E-02 1.0086947332 0.0202971576 6731.8130
|
||
|
|
9 -229.6136212538 0.112E-02 1.0060174198 0.0202559115 7272.5238
|
||
|
|
10 -229.6138605736 0.104E-02 1.0090483766 0.0202703639 7277.5345
|
||
|
|
11 -229.6137229613 0.986E-03 1.0079387272 0.0202442921 7829.1089
|
||
|
|
12 -229.6139043939 0.917E-03 1.0083793246 0.0202876429 8082.2079
|
||
|
|
13 -229.6138185753 0.846E-03 1.0082869884 0.0202649275 8186.8759
|
||
|
|
14 -229.6134260258 0.870E-03 1.0061282417 0.0202008639 9068.9638
|
||
|
|
15 -229.6134764396 0.810E-03 1.0072467235 0.0201990225 9653.3400
|
||
|
|
18 -229.6131215035 0.715E-03 1.0044440823 0.0201493265 10052.3049
|
||
|
|
19 -229.6130095618 0.718E-03 1.0037841576 0.0201286638 10821.3048
|
||
|
|
20 -229.6129178199 0.687E-03 1.0032108034 0.0201131394 11079.5019
|
||
|
|
22 -229.6131091073 0.638E-03 1.0054460706 0.0201274857 11315.7958
|
||
|
|
24 -229.6128680618 0.612E-03 1.0037797971 0.0200925139 12052.9378
|
||
|
|
27 -229.6131688364 0.624E-03 1.0065898211 0.0201319080 12609.4129
|
||
|
|
28 -229.6132381903 0.605E-03 1.0070299915 0.0201427446 13138.0019
|
||
|
|
29 -229.6134272481 0.614E-03 1.0090015747 0.0201608847 13228.3489
|
||
|
|
30 -229.6133369746 0.600E-03 1.0079113397 0.0201574350 13429.6568
|
||
|
|
31 -229.6134230463 0.587E-03 1.0087680406 0.0201660605 13491.5940
|
||
|
|
32 -229.6136256710 0.596E-03 1.0103636925 0.0201913169 14675.6730
|
||
|
|
34 -229.6139544068 0.602E-03 1.0118568915 0.0202575837 14843.8828
|
||
|
|
36 -229.6137479881 0.600E-03 1.0097168584 0.0202402308 14913.8769
|
||
|
|
37 -229.6137692839 0.584E-03 1.0099659636 0.0202432197 15230.3357
|
||
|
|
39 -229.6137725533 0.571E-03 1.0096150124 0.0202509168 15436.4080
|
||
|
|
40 -229.6137600681 0.557E-03 1.0095834881 0.0202486947 16006.7938
|
||
|
|
41 -229.6137223957 0.544E-03 1.0090970924 0.0202463472 16131.7061
|
||
|
|
42 -229.6136965054 0.532E-03 1.0087720367 0.0202450406 16493.7838
|
||
|
|
43 -229.6135855267 0.531E-03 1.0075715059 0.0202361800 16879.7439
|
||
|
|
45 -229.6134073797 0.521E-03 1.0057161980 0.0202213210 17025.5444
|
||
|
|
47 -229.6134794184 0.509E-03 1.0065516748 0.0202298171 17545.1058
|
||
|
|
48 -229.6134885164 0.493E-03 1.0068062858 0.0202266829 17671.1088
|
||
|
|
49 -229.6135361292 0.485E-03 1.0072233667 0.0202345194 17947.2669
|
||
|
|
50 -229.6135047227 0.476E-03 1.0069770382 0.0202304065 18155.8440
|
||
|
|
51 -229.6134743433 0.468E-03 1.0067895128 0.0202259070 18393.4922
|
||
|
|
52 -229.6135231600 0.466E-03 1.0069853735 0.0202385509 18530.7848
|
||
|
|
53 -229.6136184212 0.467E-03 1.0074306676 0.0202561392 18782.7448
|
||
|
|
54 -229.6135833762 0.460E-03 1.0070192067 0.0202534788 18906.0379
|
||
|
|
55 -229.6134894807 0.461E-03 1.0061559918 0.0202419795 18923.6439
|
||
|
|
56 -229.6135299036 0.455E-03 1.0062195218 0.0202526192 19348.4908
|
||
|
|
57 -229.6134312537 0.457E-03 1.0055165080 0.0202385848 19510.4808
|
||
|
|
59 -229.6132366946 0.446E-03 1.0040239108 0.0202139656 20383.7988
|
||
|
|
61 -229.6132244539 0.449E-03 1.0038243972 0.0202125059 20821.7419
|
||
|
|
69 -229.6130737596 0.421E-03 1.0021660019 0.0202039504 21295.7279
|
||
|
|
70 -229.6131528835 0.422E-03 1.0029144766 0.0202122118 21494.6826
|
||
|
|
71 -229.6131607736 0.416E-03 1.0031516352 0.0202102940 21547.9738
|
||
|
|
72 -229.6131735011 0.410E-03 1.0032150238 0.0202123076 21794.7340
|
||
|
|
74 -229.6131506729 0.399E-03 1.0028400302 0.0202114126 21795.7749
|
||
|
|
75 -229.6131650253 0.394E-03 1.0030418325 0.0202116267 21880.9199
|
||
|
|
76 -229.6131936288 0.390E-03 1.0032831065 0.0202152853 22214.5568
|
||
|
|
77 -229.6131765908 0.385E-03 1.0032212959 0.0202118702 22355.0143
|
||
|
|
78 -229.6131782452 0.380E-03 1.0030682317 0.0202144498 22606.0361
|
||
|
|
79 -229.6132525321 0.383E-03 1.0037732212 0.0202210230 23240.1691
|
||
|
|
83 -229.6133107642 0.375E-03 1.0045017779 0.0202257374 23541.9718
|
||
|
|
86 -229.6132948660 0.368E-03 1.0043210610 0.0202232879 23993.4330
|
||
|
|
87 -229.6133240845 0.365E-03 1.0045622157 0.0202266212 24018.7769
|
||
|
|
88 -229.6133159934 0.360E-03 1.0044422055 0.0202260110 24415.6008
|
||
|
|
91 -229.6133010028 0.356E-03 1.0042228854 0.0202253683 24772.9919
|
||
|
|
93 -229.6133642727 0.353E-03 1.0047486998 0.0202333746 24827.4959
|
||
|
|
94 -229.6133286297 0.344E-03 1.0046517501 0.0202251632 25054.3339
|
||
|
|
95 -229.6133131194 0.341E-03 1.0046062761 0.0202221906 25882.7279
|
||
|
|
101 -229.6133387617 0.343E-03 1.0050806607 0.0202203051 26095.2650
|
||
|
|
103 -229.6133417336 0.337E-03 1.0053601180 0.0202183084 26117.8030
|
||
|
|
104 -229.6133034361 0.336E-03 1.0051459810 0.0202112998 26277.2820
|
||
|
|
105 -229.6133189221 0.332E-03 1.0052768092 0.0202139411 26523.3851
|
||
|
|
106 -229.6133225037 0.329E-03 1.0052045001 0.0202156272 26676.4860
|
||
|
|
107 -229.6133143944 0.326E-03 1.0051389235 0.0202144554 26970.7309
|
||
|
|
108 -229.6132907671 0.324E-03 1.0049455727 0.0202107712 27396.5922
|
||
|
|
112 -229.6132433559 0.316E-03 1.0046021410 0.0202040749 27568.1528
|
||
|
|
114 -229.6131660224 0.318E-03 1.0039037708 0.0201946316 27715.1291
|
||
|
|
115 -229.6132587200 0.319E-03 1.0048508606 0.0202031742 27780.8598
|
||
|
|
118 -229.6131721222 0.321E-03 1.0040130643 0.0201948517 27914.2409
|
||
|
|
119 -229.6131264803 0.321E-03 1.0036086944 0.0201891127 27957.5149
|
||
|
|
120 -229.6131374818 0.319E-03 1.0037514918 0.0201893160 28138.3832
|
||
|
|
121 -229.6131127450 0.317E-03 1.0036154366 0.0201846980 28279.5914
|
||
|
|
123 -229.6130850954 0.314E-03 1.0033502512 0.0201818757 28407.2548
|
||
|
|
124 -229.6130331331 0.315E-03 1.0028564907 0.0201766651 28661.3188
|
||
|
|
125 -229.6130368536 0.313E-03 1.0028684018 0.0201773590 28984.7161
|
||
|
|
126 -229.6129894760 0.314E-03 1.0024242432 0.0201721963 29115.6358
|
||
|
|
127 -229.6129534039 0.314E-03 1.0021109269 0.0201670536 29195.2899
|
||
|
|
128 -229.6130079396 0.321E-03 1.0023311723 0.0201781967 29460.3269
|
||
|
|
131 -229.6129845529 0.315E-03 1.0022329584 0.0201725136 29733.5309
|
||
|
|
134 -229.6129643982 0.309E-03 1.0020793526 0.0201702419 30036.4719
|
||
|
|
136 -229.6129346555 0.306E-03 1.0020038833 0.0201631443 30371.7813
|
||
|
|
137 -229.6129427158 0.304E-03 1.0020629385 0.0201641130 30539.3850
|
||
|
|
139 -229.6129040976 0.298E-03 1.0018787552 0.0201561362 30736.0132
|
||
|
|
140 -229.6129166270 0.297E-03 1.0019107769 0.0201590946 30847.6260
|
||
|
|
142 -229.6128740205 0.294E-03 1.0015301685 0.0201536767 30985.5009
|
||
|
|
143 -229.6129013202 0.293E-03 1.0018022512 0.0201567472 31171.8190
|
||
|
|
144 -229.6129336621 0.293E-03 1.0020436266 0.0201616903 31351.0893
|
||
|
|
146 -229.6129468390 0.289E-03 1.0021224226 0.0201637228 31505.8402
|
||
|
|
147 -229.6129169088 0.289E-03 1.0019350718 0.0201588843 31689.5820
|
||
|
|
149 -229.6129294992 0.287E-03 1.0021191099 0.0201590102 31931.7102
|
||
|
|
150 -229.6128988345 0.288E-03 1.0019536656 0.0201538627 31941.8469
|
||
|
|
151 -229.6128450010 0.291E-03 1.0015307569 0.0201464814 32074.0831
|
||
|
|
152 -229.6128303245 0.289E-03 1.0013453604 0.0201455852 32327.8938
|
||
|
|
153 -229.6128187505 0.288E-03 1.0012889724 0.0201435163 32662.0329
|
||
|
|
154 -229.6128281374 0.286E-03 1.0014143465 0.0201444042 32682.9869
|
||
|
|
155 -229.6128217556 0.284E-03 1.0013743055 0.0201432589 33125.0010
|
||
|
|
159 -229.6128029707 0.284E-03 1.0012594919 0.0201393571 33580.8581
|
||
|
|
161 -229.6128138723 0.283E-03 1.0012948903 0.0201419672 33645.8571
|
||
|
|
163 -229.6128114881 0.279E-03 1.0012154195 0.0201422178 33976.6980
|
||
|
|
165 -229.6128578747 0.272E-03 1.0014714752 0.0201515622 34096.4599
|
||
|
|
167 -229.6128483982 0.269E-03 1.0014802800 0.0201489096 34330.9779
|
||
|
|
168 -229.6128439978 0.267E-03 1.0014827572 0.0201480236 34351.5991
|
||
|
|
169 -229.6128458593 0.266E-03 1.0015763478 0.0201470331 34405.0308
|
||
|
|
170 -229.6128294845 0.265E-03 1.0015033804 0.0201439390 34691.1204
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.149158 GB ] [ VIRT MEM : 29.338898 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 97378.145689 s ] [ CPU TIME: 6862768.920253 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5241744
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.149158 GB ] [ VIRT MEM : 29.338898 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 97378.156808 s ] [ CPU TIME: 6862768.931292 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5241744
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 525
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8526461531918800
|
||
|
|
|
||
|
|
Summary at N_det = 5242880
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -229.47707172
|
||
|
|
# PT2 -0.13575777 0.00026458
|
||
|
|
# rPT2 -0.13307707 0.00025936
|
||
|
|
#
|
||
|
|
# E+PT2 -229.61282948 0.00026458
|
||
|
|
# E+rPT2 -229.61014879 0.00025936
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 5242880
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 7.876592596751296E-003
|
||
|
|
E = -229.477071715742
|
||
|
|
Variance = 1.00150338043737
|
||
|
|
PT norm = 0.141929345231953
|
||
|
|
PT2 = -0.135757768741394
|
||
|
|
rPT2 = -0.133077072309441
|
||
|
|
E+PT2 = -229.612829484483 +/- 2.645818671384988E-004
|
||
|
|
E+rPT2 = -229.610148788051 +/- 2.593573877309982E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.583183708959
|
||
|
|
Vee = 238.699603206414
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 229.298279008014
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1385 -229.63885202
|
||
|
|
-0.1457 -229.63084858
|
||
|
|
-0.1563 -229.62837441
|
||
|
|
-0.1738 -229.62649403
|
||
|
|
-0.2014 -229.62440377
|
||
|
|
-0.2398 -229.62279157
|
||
|
|
-0.2878 -229.62257821
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 923712
|
||
|
|
* Number of unique alpha determinants 878270
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.342758 GB ] [ VIRT MEM : 33.274990 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 100142.026073 s ] [ CPU TIME: 7049687.152403 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 10485760
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 17.62619972601533
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -229.4770717178 0.007877 0.108E-02
|
||
|
|
2 -229.4827667604 0.009135 0.978E-04
|
||
|
|
3 -229.4829419561 0.009260 0.144E-04
|
||
|
|
4 -229.4829689421 0.009338 0.130E-05
|
||
|
|
5 -229.4829731367 0.009371 0.187E-06
|
||
|
|
6 -229.4829739243 0.009388 0.341E-07
|
||
|
|
7 -229.4829740796 0.009397 0.828E-08
|
||
|
|
8 -229.4829741133 0.009402 0.201E-08
|
||
|
|
9 -229.4829741217 0.009405 0.419E-09
|
||
|
|
10 -229.4829741236 0.009407 0.929E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 39.166859 GB ] [ VIRT MEM : 45.979141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 127526.451671 s ] [ CPU TIME: 8903282.312074 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 29.010700 GB ] [ VIRT MEM : 33.945923 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 127527.680208 s ] [ CPU TIME: 8903288.921146 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -229.4829741236329
|
||
|
|
* S^2 of state 1 0.9406969096859598E-02
|
||
|
|
* Saved determinants 10485760
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.110012 GB ] [ VIRT MEM : 30.445778 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 127698.328141 s ] [ CPU TIME: 8905380.798026 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10482954
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.110012 GB ] [ VIRT MEM : 30.445778 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 127698.351705 s ] [ CPU TIME: 8905382.490948 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10482954
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
* PT2 Energy denominator -229.4829741236329
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 30.156700 GB ] [ VIRT MEM : 33.492668 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 127707.508505 s ] [ CPU TIME: 8905720.978722 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10482954
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 30.156700 GB ] [ VIRT MEM : 33.492668 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 127707.531090 s ] [ CPU TIME: 8905721.001194 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10482954
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
* Number of tasks 11436716
|
||
|
|
* Number of fragmented tasks 24364
|
||
|
|
* Number of threads for PT2 49
|
||
|
|
* Memory (Gb) 139.5341278969497
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6144391798 0.844E-03 0.9787131395 0.0193322729 6101.6803
|
||
|
|
4 -229.6135777212 0.129E-02 0.9726131851 0.0192062470 7241.0559
|
||
|
|
5 -229.6136951987 0.983E-03 0.9750629472 0.0192022919 8399.5306
|
||
|
|
6 -229.6131582090 0.987E-03 0.9736877252 0.0190965879 9270.0211
|
||
|
|
7 -229.6121894127 0.131E-02 0.9646813009 0.0189854447 10249.8985
|
||
|
|
8 -229.6121649851 0.103E-02 0.9620102247 0.0190265702 11204.9838
|
||
|
|
9 -229.6124281042 0.907E-03 0.9666626791 0.0190311535 12258.6354
|
||
|
|
10 -229.6126466838 0.841E-03 0.9681570395 0.0190456624 12369.8117
|
||
|
|
11 -229.6129691723 0.827E-03 0.9706385448 0.0190875125 12907.0856
|
||
|
|
12 -229.6127737819 0.769E-03 0.9683482268 0.0190727543 13736.1338
|
||
|
|
13 -229.6131520144 0.804E-03 0.9698209271 0.0191625725 14158.4003
|
||
|
|
14 -229.6131692743 0.744E-03 0.9701238009 0.0191558858 15066.3744
|
||
|
|
15 -229.6130173514 0.708E-03 0.9693743672 0.0191203232 15531.8316
|
||
|
|
16 -229.6133396559 0.735E-03 0.9730612770 0.0191526745 16555.2750
|
||
|
|
18 -229.6129453343 0.723E-03 0.9683520194 0.0191254482 16703.7241
|
||
|
|
19 -229.6129221984 0.683E-03 0.9686632450 0.0191097041 17576.2609
|
||
|
|
20 -229.6130095145 0.654E-03 0.9690573869 0.0191249989 18647.3206
|
||
|
|
22 -229.6137386379 0.738E-03 0.9751502195 0.0192171989 19126.8286
|
||
|
|
23 -229.6137878658 0.706E-03 0.9762428043 0.0192109653 19324.7752
|
||
|
|
24 -229.6136465748 0.691E-03 0.9748316990 0.0191934521 19793.0985
|
||
|
|
25 -229.6134358379 0.691E-03 0.9732117247 0.0191658905 20130.4440
|
||
|
|
26 -229.6135258413 0.669E-03 0.9741143887 0.0191767580 20454.4521
|
||
|
|
27 -229.6135010926 0.644E-03 0.9731882992 0.0191866499 21220.0415
|
||
|
|
28 -229.6134555800 0.622E-03 0.9722165837 0.0191909956 21664.0679
|
||
|
|
29 -229.6135356834 0.606E-03 0.9727250042 0.0191988737 22553.7885
|
||
|
|
30 -229.6136335398 0.595E-03 0.9737128036 0.0192108473 23385.4470
|
||
|
|
31 -229.6134041477 0.620E-03 0.9719855176 0.0191782376 23524.3041
|
||
|
|
32 -229.6134050731 0.600E-03 0.9720671092 0.0191737815 24349.3846
|
||
|
|
33 -229.6135293420 0.595E-03 0.9734515156 0.0191840041 24879.9654
|
||
|
|
34 -229.6134990869 0.578E-03 0.9735470109 0.0191740105 25254.9783
|
||
|
|
35 -229.6135768938 0.566E-03 0.9744089645 0.0191778634 25885.5804
|
||
|
|
36 -229.6135597118 0.551E-03 0.9738773500 0.0191798926 26175.8436
|
||
|
|
37 -229.6133638749 0.568E-03 0.9720862540 0.0191568122 26294.0027
|
||
|
|
38 -229.6134060427 0.554E-03 0.9725746518 0.0191598659 26897.3233
|
||
|
|
39 -229.6131875095 0.583E-03 0.9706929349 0.0191324123 27151.5172
|
||
|
|
40 -229.6131128440 0.573E-03 0.9703909793 0.0191160249 27504.4909
|
||
|
|
41 -229.6130090384 0.576E-03 0.9699388922 0.0190958708 27903.2704
|
||
|
|
42 -229.6128464333 0.585E-03 0.9684697652 0.0190754591 28552.5284
|
||
|
|
43 -229.6129119023 0.575E-03 0.9690871022 0.0190820574 29042.6477
|
||
|
|
44 -229.6130463272 0.578E-03 0.9701364641 0.0190991268 29118.0685
|
||
|
|
45 -229.6129896108 0.568E-03 0.9699130712 0.0190901146 29757.8794
|
||
|
|
47 -229.6128605356 0.551E-03 0.9691774549 0.0190690369 30517.9170
|
||
|
|
48 -229.6128686729 0.539E-03 0.9692307618 0.0190722573 30706.2743
|
||
|
|
49 -229.6128203133 0.526E-03 0.9692440628 0.0190586686 31013.5611
|
||
|
|
50 -229.6127593057 0.519E-03 0.9686551524 0.0190517524 31677.0957
|
||
|
|
51 -229.6127383346 0.509E-03 0.9684256094 0.0190487340 32010.4978
|
||
|
|
52 -229.6127838891 0.501E-03 0.9684667752 0.0190594875 32397.0597
|
||
|
|
54 -229.6129478858 0.490E-03 0.9699584424 0.0190815657 32771.3028
|
||
|
|
55 -229.6130511526 0.492E-03 0.9709554434 0.0190932425 33396.4181
|
||
|
|
56 -229.6130732856 0.484E-03 0.9714370840 0.0190918491 34132.6078
|
||
|
|
59 -229.6128778920 0.486E-03 0.9696415482 0.0190675036 34181.1597
|
||
|
|
61 -229.6129446000 0.469E-03 0.9696487228 0.0190865745 34591.0713
|
||
|
|
62 -229.6130257566 0.468E-03 0.9703568939 0.0190946454 34858.3463
|
||
|
|
63 -229.6131889302 0.489E-03 0.9718622878 0.0191126359 35141.6935
|
||
|
|
64 -229.6132764126 0.489E-03 0.9724144171 0.0191259677 35583.2204
|
||
|
|
67 -229.6131924730 0.471E-03 0.9721473913 0.0191071115 35936.9390
|
||
|
|
68 -229.6131591340 0.466E-03 0.9719033916 0.0191019125 36028.6823
|
||
|
|
69 -229.6132411808 0.466E-03 0.9726120284 0.0191104986 36576.3632
|
||
|
|
70 -229.6132084913 0.460E-03 0.9722042364 0.0191091571 37384.9310
|
||
|
|
72 -229.6132135060 0.448E-03 0.9721078124 0.0191148234 37682.3852
|
||
|
|
74 -229.6131514805 0.440E-03 0.9716332649 0.0191066364 37864.8722
|
||
|
|
76 -229.6132172547 0.430E-03 0.9721547598 0.0191141680 38387.7300
|
||
|
|
77 -229.6132618092 0.426E-03 0.9724114472 0.0191226198 38661.9247
|
||
|
|
78 -229.6132858264 0.421E-03 0.9724488138 0.0191281385 38942.0469
|
||
|
|
79 -229.6132785556 0.416E-03 0.9725868550 0.0191245543 39748.7875
|
||
|
|
80 -229.6132438551 0.412E-03 0.9724924341 0.0191181068 39816.7351
|
||
|
|
82 -229.6132900588 0.407E-03 0.9727033095 0.0191267770 40107.5797
|
||
|
|
83 -229.6132782753 0.403E-03 0.9724974736 0.0191267247 41100.3979
|
||
|
|
86 -229.6132325613 0.391E-03 0.9716748994 0.0191274768 41115.7787
|
||
|
|
87 -229.6131452880 0.396E-03 0.9709321720 0.0191166845 41458.5052
|
||
|
|
88 -229.6131706983 0.393E-03 0.9709525585 0.0191227299 41866.5838
|
||
|
|
90 -229.6132667938 0.390E-03 0.9716585268 0.0191350553 42618.0050
|
||
|
|
93 -229.6133400652 0.380E-03 0.9722049613 0.0191455249 42883.3989
|
||
|
|
94 -229.6133387392 0.376E-03 0.9722304463 0.0191447796 43915.4051
|
||
|
|
98 -229.6133972474 0.364E-03 0.9728078006 0.0191505633 44463.5701
|
||
|
|
102 -229.6132991972 0.358E-03 0.9722286405 0.0191338211 44698.9532
|
||
|
|
103 -229.6133167966 0.355E-03 0.9723721376 0.0191360331 45138.8842
|
||
|
|
104 -229.6133308231 0.352E-03 0.9724803012 0.0191375994 45328.3981
|
||
|
|
105 -229.6133631417 0.350E-03 0.9726207573 0.0191446243 45610.4170
|
||
|
|
106 -229.6133373195 0.345E-03 0.9724360024 0.0191403647 46453.4768
|
||
|
|
111 -229.6133100169 0.333E-03 0.9722381049 0.0191358078 46920.8144
|
||
|
|
112 -229.6133058835 0.330E-03 0.9723461884 0.0191330660 47781.5955
|
||
|
|
116 -229.6133932892 0.324E-03 0.9730558886 0.0191444382 48462.9197
|
||
|
|
117 -229.6132888819 0.319E-03 0.9723735995 0.0191280102 48666.4636
|
||
|
|
121 -229.6133303852 0.311E-03 0.9727505640 0.0191328565 48932.8285
|
||
|
|
123 -229.6133091349 0.306E-03 0.9725886397 0.0191303121 49340.8260
|
||
|
|
124 -229.6132886244 0.304E-03 0.9723687706 0.0191285393 49670.2463
|
||
|
|
125 -229.6132971629 0.302E-03 0.9723357871 0.0191310801 50094.3285
|
||
|
|
126 -229.6133128083 0.300E-03 0.9724976566 0.0191324659 50229.9812
|
||
|
|
127 -229.6133159626 0.297E-03 0.9724777767 0.0191338858 50419.3933
|
||
|
|
128 -229.6133322603 0.295E-03 0.9725889477 0.0191356711 50910.3080
|
||
|
|
131 -229.6132846181 0.292E-03 0.9722248631 0.0191287314 51125.7135
|
||
|
|
132 -229.6132757401 0.290E-03 0.9721606063 0.0191271503 51253.7931
|
||
|
|
134 -229.6133264331 0.289E-03 0.9725594334 0.0191338426 51603.0324
|
||
|
|
135 -229.6133336142 0.287E-03 0.9727271897 0.0191332569 51946.6846
|
||
|
|
137 -229.6133038026 0.285E-03 0.9721993433 0.0191342483 52376.3875
|
||
|
|
138 -229.6132707761 0.282E-03 0.9720655802 0.0191280222 52411.4742
|
||
|
|
139 -229.6132958099 0.281E-03 0.9722128929 0.0191318877 52637.1352
|
||
|
|
140 -229.6133160516 0.280E-03 0.9724004010 0.0191346272 52797.9720
|
||
|
|
141 -229.6133070679 0.278E-03 0.9723367778 0.0191335483 53154.7858
|
||
|
|
142 -229.6133332229 0.278E-03 0.9726086339 0.0191362188 53251.0619
|
||
|
|
143 -229.6133357505 0.276E-03 0.9726270515 0.0191366596 53537.2299
|
||
|
|
144 -229.6133260417 0.274E-03 0.9724901910 0.0191365630 53690.1971
|
||
|
|
146 -229.6133191913 0.270E-03 0.9724470044 0.0191347499 53892.7879
|
||
|
|
147 -229.6133247472 0.268E-03 0.9725480999 0.0191338791 54155.3873
|
||
|
|
148 -229.6134178603 0.263E-03 0.9730544338 0.0191496474 54438.1966
|
||
|
|
149 -229.6134081667 0.261E-03 0.9729583438 0.0191484766 54746.3902
|
||
|
|
150 -229.6134180437 0.260E-03 0.9730301331 0.0191498280 55198.2216
|
||
|
|
151 -229.6134121021 0.258E-03 0.9730756620 0.0191475268 55226.3989
|
||
|
|
152 -229.6134100860 0.257E-03 0.9731174118 0.0191463486 55271.8537
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.520943 GB ] [ VIRT MEM : 32.099110 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 183024.497452 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 10482954
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.520943 GB ] [ VIRT MEM : 32.099110 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 183024.519320 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 10482954
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8584110745943684
|
||
|
|
|
||
|
|
Summary at N_det = 10485760
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -229.48297412
|
||
|
|
# PT2 -0.13043596 0.00025655
|
||
|
|
# rPT2 -0.12798551 0.00025173
|
||
|
|
#
|
||
|
|
# E+PT2 -229.61341009 0.00025655
|
||
|
|
# E+rPT2 -229.61095963 0.00025173
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 10485760
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 9.406969096859598E-003
|
||
|
|
E = -229.482974123633
|
||
|
|
Variance = 0.973117411809485
|
||
|
|
PT norm = 0.138370331219028
|
||
|
|
PT2 = -0.130435962342354
|
||
|
|
rPT2 = -0.127985507210461
|
||
|
|
E+PT2 = -229.613410085975 +/- 2.565493450210496E-004
|
||
|
|
E+rPT2 = -229.610959630843 +/- 2.517296415604310E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.583985730929
|
||
|
|
Vee = 238.684700660727
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 229.308081167780
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1331 -229.63134160
|
||
|
|
-0.1385 -229.63513930
|
||
|
|
-0.1457 -229.63174064
|
||
|
|
-0.1563 -229.62949771
|
||
|
|
-0.1738 -229.62744185
|
||
|
|
-0.2014 -229.62521572
|
||
|
|
-0.2398 -229.62347030
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 1520205
|
||
|
|
* Number of unique alpha determinants 1457882
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.749149 GB ] [ VIRT MEM : 40.417747 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 191175.964539 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 20971520
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 33.93455018848181
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -229.4829741246 0.009407 0.104E-02
|
||
|
|
2 -229.4886274318 0.010511 0.986E-04
|
||
|
|
3 -229.4888211424 0.010622 0.159E-04
|
||
|
|
4 -229.4888509359 0.010694 0.147E-05
|
||
|
|
5 -229.4888555281 0.010716 0.190E-06
|
||
|
|
6 -229.4888563518 0.010719 0.376E-07
|
||
|
|
7 -229.4888565103 0.010720 0.912E-08
|
||
|
|
8 -229.4888565469 0.010719 0.249E-08
|
||
|
|
9 -229.4888565573 0.010719 0.692E-09
|
||
|
|
10 -229.4888565601 0.010718 0.161E-09
|
||
|
|
11 -229.4888565608 0.010718 0.389E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 54.843021 GB ] [ VIRT MEM : 64.319141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 280766.489202 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 33.436924 GB ] [ VIRT MEM : 40.097931 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 280769.069475 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -229.4888565608188
|
||
|
|
* S^2 of state 1 0.1071836052757673E-01
|
||
|
|
* Saved determinants 20971520
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 31.890965 GB ] [ VIRT MEM : 35.430775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 281115.239840 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20963892
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 31.890965 GB ] [ VIRT MEM : 35.430775 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 281115.287262 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20963892
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
* PT2 Energy denominator -229.4888565608188
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 37.866425 GB ] [ VIRT MEM : 41.407341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 281135.956875 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20963892
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 37.866425 GB ] [ VIRT MEM : 41.407341 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 281136.002157 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20963892
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
* Number of tasks 21919928
|
||
|
|
* Number of fragmented tasks 24612
|
||
|
|
* Number of threads for PT2 41
|
||
|
|
* Memory (Gb) 129.3389113129675
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -229.6144944884 0.197E-02 0.9440851329 0.0183206787 9365.9918
|
||
|
|
4 -229.6156618021 0.194E-02 0.9547432525 0.0184177774 11300.9996
|
||
|
|
5 -229.6160151276 0.161E-02 0.9562931782 0.0184963937 12873.7761
|
||
|
|
6 -229.6155961524 0.131E-02 0.9516414475 0.0184627074 14706.8090
|
||
|
|
7 -229.6152316506 0.119E-02 0.9481235019 0.0184184614 15960.6873
|
||
|
|
8 -229.6151488381 0.103E-02 0.9477915373 0.0184025299 19126.7634
|
||
|
|
10 -229.6152542563 0.910E-03 0.9480436286 0.0184428807 19407.6555
|
||
|
|
11 -229.6147479442 0.939E-03 0.9436733296 0.0183841164 20126.4334
|
||
|
|
12 -229.6152157759 0.980E-03 0.9476710751 0.0184428546 21253.8465
|
||
|
|
13 -229.6146821650 0.105E-02 0.9445606954 0.0183509289 21847.0903
|
||
|
|
14 -229.6146282896 0.974E-03 0.9442866113 0.0183431434 23073.3948
|
||
|
|
15 -229.6143349550 0.941E-03 0.9422287718 0.0182946372 24270.4888
|
||
|
|
16 -229.6144464197 0.886E-03 0.9429084554 0.0183156747 24738.7645
|
||
|
|
17 -229.6142617998 0.852E-03 0.9414537604 0.0182910072 24884.8173
|
||
|
|
18 -229.6145367576 0.850E-03 0.9429252072 0.0183431206 26355.3667
|
||
|
|
19 -229.6147012168 0.830E-03 0.9445931051 0.0183613419 27388.6822
|
||
|
|
20 -229.6144809166 0.818E-03 0.9428070114 0.0183354337 28415.4804
|
||
|
|
21 -229.6144447648 0.778E-03 0.9418945906 0.0183415987 28759.6207
|
||
|
|
22 -229.6145831152 0.751E-03 0.9430429258 0.0183560977 29464.7976
|
||
|
|
23 -229.6149056399 0.788E-03 0.9455121418 0.0183977998 30185.3493
|
||
|
|
24 -229.6146538102 0.763E-03 0.9434418346 0.0183717291 30995.2822
|
||
|
|
25 -229.6147478282 0.737E-03 0.9442700281 0.0183873497 31751.8456
|
||
|
|
26 -229.6147129102 0.709E-03 0.9445141383 0.0183732445 31997.4328
|
||
|
|
27 -229.6147902840 0.702E-03 0.9447196999 0.0183919833 32998.8034
|
||
|
|
28 -229.6145259554 0.727E-03 0.9425996763 0.0183562641 34209.4263
|
||
|
|
29 -229.6143778494 0.717E-03 0.9414323403 0.0183350976 36685.2971
|
||
|
|
31 -229.6143817699 0.685E-03 0.9422992534 0.0183225555 37318.1791
|
||
|
|
32 -229.6144871304 0.672E-03 0.9428513458 0.0183407361 38214.3907
|
||
|
|
33 -229.6143864286 0.648E-03 0.9419903952 0.0183268393 38856.4056
|
||
|
|
34 -229.6143206142 0.632E-03 0.9419477551 0.0183111512 40283.6364
|
||
|
|
35 -229.6141382345 0.631E-03 0.9404654182 0.0182910589 40828.8361
|
||
|
|
36 -229.6140314078 0.623E-03 0.9397444844 0.0182765255 41544.7545
|
||
|
|
37 -229.6141350781 0.614E-03 0.9405438780 0.0182896841 41986.5584
|
||
|
|
38 -229.6142788701 0.615E-03 0.9418515867 0.0183052363 42422.3552
|
||
|
|
39 -229.6140753525 0.627E-03 0.9404137687 0.0182731363 43019.0444
|
||
|
|
40 -229.6141932533 0.622E-03 0.9407511149 0.0182987340 43661.1566
|
||
|
|
41 -229.6141077079 0.613E-03 0.9405422649 0.0182793169 44824.1478
|
||
|
|
42 -229.6140631951 0.599E-03 0.9404453902 0.0182694938 45458.0411
|
||
|
|
43 -229.6140769822 0.585E-03 0.9404419876 0.0182731372 46774.5837
|
||
|
|
44 -229.6141791129 0.581E-03 0.9410280364 0.0182886927 46992.7705
|
||
|
|
45 -229.6141594804 0.576E-03 0.9409402411 0.0182830423 47583.9490
|
||
|
|
46 -229.6140941544 0.567E-03 0.9409665659 0.0182664705 47705.0653
|
||
|
|
47 -229.6140073407 0.562E-03 0.9401879349 0.0182583377 48746.7797
|
||
|
|
48 -229.6140469097 0.563E-03 0.9405301616 0.0182628095 49434.0493
|
||
|
|
49 -229.6140020890 0.553E-03 0.9400302252 0.0182598077 49999.9292
|
||
|
|
50 -229.6139571072 0.544E-03 0.9397808940 0.0182526851 50718.4082
|
||
|
|
51 -229.6138874569 0.538E-03 0.9391213471 0.0182449044 51150.1996
|
||
|
|
52 -229.6139709063 0.527E-03 0.9403583914 0.0182480170 51802.4029
|
||
|
|
53 -229.6140340924 0.521E-03 0.9408688459 0.0182547640 52116.5896
|
||
|
|
54 -229.6140712366 0.512E-03 0.9411023504 0.0182633169 52918.3548
|
||
|
|
55 -229.6141640776 0.511E-03 0.9420867356 0.0182716908 53246.1517
|
||
|
|
56 -229.6141178097 0.504E-03 0.9417695809 0.0182649031 53790.4127
|
||
|
|
57 -229.6141490852 0.496E-03 0.9418998113 0.0182702667 54167.9739
|
||
|
|
58 -229.6140536878 0.483E-03 0.9410330679 0.0182591513 54312.8986
|
||
|
|
59 -229.6140006822 0.477E-03 0.9405837687 0.0182508441 55143.2159
|
||
|
|
61 -229.6139292931 0.481E-03 0.9402271799 0.0182381042 55458.5422
|
||
|
|
62 -229.6138102238 0.488E-03 0.9391619643 0.0182235264 55984.6173
|
||
|
|
63 -229.6137652962 0.482E-03 0.9385222955 0.0182209249 56482.5121
|
||
|
|
64 -229.6138156227 0.477E-03 0.9388451252 0.0182294989 57254.5470
|
||
|
|
67 -229.6139564921 0.472E-03 0.9397107092 0.0182532103 57403.2340
|
||
|
|
68 -229.6140538877 0.475E-03 0.9404237116 0.0182680831 57692.1178
|
||
|
|
69 -229.6139139218 0.489E-03 0.9391226545 0.0182527509 58360.8915
|
||
|
|
70 -229.6138847326 0.483E-03 0.9389364361 0.0182480526 59489.3351
|
||
|
|
72 -229.6138676615 0.478E-03 0.9387924258 0.0182483175 60562.6912
|
||
|
|
74 -229.6140081938 0.485E-03 0.9400517158 0.0182635168 60651.9059
|
||
|
|
76 -229.6139881001 0.473E-03 0.9400911231 0.0182589308 61127.6011
|
||
|
|
77 -229.6139867317 0.467E-03 0.9397904833 0.0182639395 61733.3668
|
||
|
|
78 -229.6140034982 0.461E-03 0.9399943510 0.0182648941 62182.2216
|
||
|
|
79 -229.6140034096 0.455E-03 0.9399551370 0.0182653234 63051.6508
|
||
|
|
81 -229.6138207009 0.465E-03 0.9384492973 0.0182418491 63283.1561
|
||
|
|
82 -229.6137985286 0.453E-03 0.9382146150 0.0182412256 64018.1919
|
||
|
|
83 -229.6138725097 0.454E-03 0.9389443811 0.0182494271 64872.7612
|
||
|
|
85 -229.6139077001 0.448E-03 0.9389912842 0.0182584843 65345.8438
|
||
|
|
86 -229.6139408565 0.444E-03 0.9392521089 0.0182628699 65562.2127
|
||
|
|
87 -229.6140126951 0.445E-03 0.9398395828 0.0182721929 66274.1488
|
||
|
|
88 -229.6139210237 0.449E-03 0.9391610953 0.0182587064 66726.4742
|
||
|
|
89 -229.6138461302 0.450E-03 0.9387236039 0.0182460384 66816.8126
|
||
|
|
90 -229.6138085515 0.447E-03 0.9385325325 0.0182402863 67886.7404
|
||
|
|
91 -229.6137087163 0.440E-03 0.9376974549 0.0182283022 67965.0547
|
||
|
|
92 -229.6137269986 0.436E-03 0.9377729274 0.0182318665 68064.9158
|
||
|
|
93 -229.6137347081 0.431E-03 0.9379240192 0.0182317785 68557.1806
|
||
|
|
94 -229.6137567389 0.427E-03 0.9381437093 0.0182338499 69506.4615
|
||
|
|
97 -229.6137927501 0.419E-03 0.9385992858 0.0182343999 69984.5342
|
||
|
|
98 -229.6137863855 0.415E-03 0.9385785218 0.0182341107 70712.1869
|
||
|
|
100 -229.6138197929 0.410E-03 0.9388730810 0.0182369389 71016.1155
|
||
|
|
102 -229.6137188628 0.408E-03 0.9381214744 0.0182224473 71127.9240
|
||
|
|
103 -229.6136040267 0.406E-03 0.9373028191 0.0182066819 71768.5028
|
||
|
|
104 -229.6136162963 0.402E-03 0.9374523176 0.0182072771 72386.2258
|
||
|
|
105 -229.6135625611 0.402E-03 0.9371096891 0.0181986451 72814.8899
|
||
|
|
106 -229.6135820504 0.399E-03 0.9372676773 0.0182003855 73675.7325
|
||
|
|
110 -229.6136179793 0.391E-03 0.9375643877 0.0182033532 73902.7713
|
||
|
|
111 -229.6136762135 0.392E-03 0.9379781185 0.0182118839 74538.9082
|
||
|
|
112 -229.6137123283 0.390E-03 0.9382419829 0.0182168001 76173.2231
|
||
|
|
115 -229.6137453704 0.373E-03 0.9384835959 0.0182216529 76257.5887
|
||
|
|
118 -229.6137945597 0.367E-03 0.9389466420 0.0182270752 76585.7914
|
||
|
|
119 -229.6137971587 0.364E-03 0.9389825211 0.0182269135 76881.7892
|
||
|
|
120 -229.6138032339 0.361E-03 0.9390871795 0.0182271387 77330.0687
|
||
|
|
121 -229.6137985668 0.358E-03 0.9390794828 0.0182260413 77473.4494
|
||
|
|
122 -229.6137748621 0.356E-03 0.9389943050 0.0182207078 77933.6568
|
||
|
|
123 -229.6137818191 0.353E-03 0.9390995374 0.0182199232 78509.2885
|
||
|
|
124 -229.6138051949 0.351E-03 0.9393240379 0.0182225703 79420.0197
|
||
|
|
125 -229.6138013618 0.345E-03 0.9393779585 0.0182202778 79673.6235
|
||
|
|
126 -229.6138109092 0.343E-03 0.9395407813 0.0182203817 80068.3500
|
||
|
|
127 -229.6137922170 0.340E-03 0.9393385805 0.0182183793 80277.7222
|
||
|
|
128 -229.6138560523 0.344E-03 0.9397764377 0.0182275134 80799.1958
|
||
|
|
129 -229.6138826047 0.342E-03 0.9398748868 0.0182331643 80821.5229
|
||
|
|
131 -229.6138770706 0.337E-03 0.9397627623 0.0182328951 81374.4391
|
||
|
|
132 -229.6138946009 0.335E-03 0.9398215411 0.0182360868 81625.4896
|
||
|
|
133 -229.6138516702 0.335E-03 0.9393592557 0.0182315752 81654.7157
|
||
|
|
134 -229.6138491343 0.333E-03 0.9394203263 0.0182293808 82141.1823
|
||
|
|
135 -229.6138143155 0.332E-03 0.9391473909 0.0182247125 82419.1221
|
||
|
|
136 -229.6138265435 0.325E-03 0.9393903744 0.0182232344 82686.4856
|
||
|
|
137 -229.6137972379 0.324E-03 0.9393098388 0.0182171853 83096.5102
|
||
|
|
138 -229.6137873720 0.322E-03 0.9391746616 0.0182165065 85713.3191
|
||
|
|
146 -229.6137697996 0.307E-03 0.9392618889 0.0182099537 86045.1984
|
||
|
|
147 -229.6137834831 0.306E-03 0.9394759369 0.0182100420 86328.1504
|
||
|
|
148 -229.6138314654 0.309E-03 0.9399390064 0.0182153014 86630.8330
|
||
|
|
149 -229.6138230586 0.307E-03 0.9399050021 0.0182135083 86931.4991
|
||
|
|
150 -229.6138615263 0.307E-03 0.9404455628 0.0182155507 87163.6069
|
||
|
|
151 -229.6138520466 0.305E-03 0.9404200528 0.0182135027 87486.3491
|
||
|
|
152 -229.6138620632 0.303E-03 0.9405202984 0.0182149329 88061.6324
|
||
|
|
153 -229.6138943315 0.303E-03 0.9408142163 0.0182183025 88299.0764
|
||
|
|
154 -229.6138601382 0.303E-03 0.9406087737 0.0182127370 89007.6099
|
||
|
|
155 -229.6138689247 0.301E-03 0.9407862264 0.0182127544 89200.7391
|
||
|
|
156 -229.6138747272 0.299E-03 0.9407650271 0.0182141612 89618.4645
|
||
|
|
157 -229.6138636117 0.298E-03 0.9406763953 0.0182125838 89855.0353
|
||
|
|
158 -229.6138915247 0.297E-03 0.9408826302 0.0182163211 90051.5464
|
||
|
|
159 -229.6139236235 0.297E-03 0.9411147831 0.0182211357 90373.3256
|
||
|
|
160 -229.6139634125 0.298E-03 0.9414100677 0.0182267938 90885.6498
|
||
|
|
161 -229.6139220381 0.291E-03 0.9411289048 0.0182205516 90983.9564
|
||
|
|
162 -229.6139105834 0.290E-03 0.9410098808 0.0182194596 91404.0051
|
||
|
|
163 -229.6139307987 0.289E-03 0.9412059739 0.0182212146 91909.9981
|
||
|
|
165 -229.6139007728 0.286E-03 0.9410574257 0.0182158344 92249.4721
|
||
|
|
167 -229.6138608510 0.284E-03 0.9407334435 0.0182103191 92620.3020
|
||
|
|
168 -229.6138204737 0.285E-03 0.9404508946 0.0182044602 92885.9692
|
||
|
|
169 -229.6138574418 0.286E-03 0.9406747748 0.0182105454 93479.8741
|
||
|
|
170 -229.6138633469 0.284E-03 0.9406677485 0.0182122289 94079.5141
|
||
|
|
171 -229.6139044963 0.286E-03 0.9410077554 0.0182175305 94259.9507
|
||
|
|
172 -229.6139089875 0.284E-03 0.9409702099 0.0182188157 94596.9924
|
||
|
|
173 -229.6138507446 0.281E-03 0.9404789223 0.0182116215 95026.0175
|
||
|
|
174 -229.6138464164 0.279E-03 0.9404871041 0.0182101559 95246.5916
|
||
|
|
175 -229.6138634510 0.278E-03 0.9405920470 0.0182127178 95691.1998
|
||
|
|
176 -229.6138453748 0.277E-03 0.9404430259 0.0182100877 96064.0352
|
||
|
|
177 -229.6138087101 0.278E-03 0.9401445889 0.0182054854 96382.7213
|
||
|
|
180 -229.6138115077 0.274E-03 0.9400885149 0.0182071864 96520.4809
|
||
|
|
181 -229.6138165241 0.273E-03 0.9401301421 0.0182077967 97447.6762
|
||
|
|
182 -229.6137898470 0.272E-03 0.9397988507 0.0182060832 97590.5833
|
||
|
|
184 -229.6137846306 0.270E-03 0.9396420413 0.0182066083 97603.6914
|
||
|
|
185 -229.6138601228 0.266E-03 0.9403821582 0.0182128985 97986.7299
|
||
|
|
186 -229.6138720348 0.265E-03 0.9405023730 0.0182139854 98576.7978
|
||
|
|
188 -229.6138849066 0.262E-03 0.9405227253 0.0182171887 98783.9548
|
||
|
|
189 -229.6138637389 0.262E-03 0.9403543193 0.0182144581 99155.7883
|
||
|
|
190 -229.6138576211 0.261E-03 0.9402791355 0.0182139909 99562.6330
|
||
|
|
191 -229.6138574165 0.259E-03 0.9402528991 0.0182146711 99769.7882
|
||
|
|
192 -229.6138312967 0.259E-03 0.9400500282 0.0182112614 **********
|
||
|
|
193 -229.6138183709 0.258E-03 0.9399983759 0.0182087836 **********
|
||
|
|
194 -229.6138177289 0.257E-03 0.9399813089 0.0182091604 **********
|
||
|
|
195 -229.6138181575 0.256E-03 0.9401045231 0.0182074162 **********
|
||
|
|
197 -229.6138065961 0.254E-03 0.9399744536 0.0182064623 **********
|
||
|
|
198 -229.6137780422 0.250E-03 0.9398082742 0.0182020509 **********
|
||
|
|
201 -229.6137208985 0.249E-03 0.9393280913 0.0181944097 **********
|
||
|
|
202 -229.6137254333 0.247E-03 0.9393773009 0.0181948205 **********
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 38.885296 GB ] [ VIRT MEM : 42.980614 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 383750.661164 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 20963892
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 38.885296 GB ] [ VIRT MEM : 42.980614 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 383750.704618 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 20963892
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 638
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8644076766822755
|
||
|
|
|
||
|
|
Summary at N_det = 20971520
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -229.48885656
|
||
|
|
# PT2 -0.12486887 0.00024739
|
||
|
|
# rPT2 -0.12263751 0.00024297
|
||
|
|
#
|
||
|
|
# E+PT2 -229.61372543 0.00024739
|
||
|
|
# E+rPT2 -229.61149407 0.00024297
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 20971520
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.071836052757673E-002
|
||
|
|
E = -229.488856560819
|
||
|
|
Variance = 0.939377300888757
|
||
|
|
PT norm = 0.134888177788547
|
||
|
|
PT2 = -0.124868872452553
|
||
|
|
rPT2 = -0.122637505060536
|
||
|
|
E+PT2 = -229.613725433271 +/- 2.473906706299786E-004
|
||
|
|
E+rPT2 = -229.611494065879 +/- 2.429698773234429E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 161.108229778789
|
||
|
|
Ven = -858.586697188150
|
||
|
|
Vee = 238.670832942964
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 229.318777905577
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1280 -229.62374944
|
||
|
|
-0.1331 -229.62731809
|
||
|
|
-0.1385 -229.63109295
|
||
|
|
-0.1457 -229.63036611
|
||
|
|
-0.1563 -229.62921826
|
||
|
|
-0.1738 -229.62764366
|
||
|
|
-0.2014 -229.62561799
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 2252423
|
||
|
|
* Number of unique alpha determinants 2179859
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 50.924034 GB ] [ VIRT MEM : 59.591255 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 410390.238657 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 41943040
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 64.69572049379349
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -229.4888565610 0.010718 0.157E-02
|
||
|
|
2 -229.4975778320 0.012004 0.200E-03
|
||
|
|
3 -229.4979009221 0.012135 0.295E-04
|
||
|
|
4 -229.4979574323 0.012242 0.247E-05
|
||
|
|
5 -229.4979662427 0.012266 0.464E-06
|
||
|
|
6 -229.4979678977 0.012259 0.863E-07
|