2020-10-28 11:47:46 +01:00
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Date: 28/10/2020 11:11:29
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : imidazole
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Task server running : tcp://172.28.1.29:41279
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* mo_num 206
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.036048 s ] [ CPU TIME: 2.478467 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.060343 s ] [ CPU TIME: 4.078783 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 : 0.012592 GB ] [ VIRT MEM : 4.870811 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.066291 s ] [ CPU TIME: 4.469344 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012592 GB ] [ VIRT MEM : 4.870811 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068194 s ] [ CPU TIME: 4.598901 s ] <<<<< ..
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AO map initialized : 384490315
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015873 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.079256 s ] [ CPU TIME: 5.331061 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015915 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.083319 s ] [ CPU TIME: 5.598456 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015961 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.090495 s ] [ CPU TIME: 5.985711 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016052 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096659 s ] [ CPU TIME: 6.300431 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016270 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.101914 s ] [ CPU TIME: 6.655425 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016270 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.103247 s ] [ CPU TIME: 6.748603 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017746 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.255980 s ] [ CPU TIME: 15.926046 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017883 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.265158 s ] [ CPU TIME: 16.521768 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017910 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.268744 s ] [ CPU TIME: 16.730253 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017921 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.271443 s ] [ CPU TIME: 16.908565 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 0.220470 1.090138 0.000000
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C 6.000000 -0.807622 -0.859083 0.000000
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C 6.000000 0.551194 -1.021351 0.000000
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N 7.000000 -1.007266 0.502268 0.000000
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N 7.000000 1.186497 0.201529 0.000000
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H 1.000000 0.346620 2.157711 0.000000
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H 1.000000 -1.891812 0.974232 0.000000
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H 1.000000 -1.621208 -1.558740 0.000000
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H 1.000000 1.104255 -1.942086 0.000000
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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 : 2202.68785476685 MB
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Number of AO integrals : 191596254
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cpu time : 3543.32258400000 s
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wall time : 53.5619359016418 s ( x 66.1537437800374 )
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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 : 1.980637 GB ] [ VIRT MEM : 7.397545 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53.775469 s ] [ CPU TIME: 3551.729692 s ] <<<<< ..
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Buffers : 364.4832 MB / core
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25.95745 % in 28.0175650119781 s 2198.03646850586 MB
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50.63830 % in 48.5765528678894 s 2326.48949432373 MB
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82.55319 % in 67.2167608737946 s 2333.34860610962 MB
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Molecular integrals provided:
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Size of MO map 2335.11589813232 MB
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Number of MO integrals: 122277981
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cpu time : 4773.97756400000 s
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wall time : 74.1065230369568 s ( x 64.4204770154879 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.848631 s ] [ CPU TIME: 8329.317910 s ] <<<<< ..
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* mo_label Canonical
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.865765 s ] [ CPU TIME: 8330.496773 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.888001 s ] [ CPU TIME: 8332.026814 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.888826 s ] [ CPU TIME: 8332.083619 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 5.101776 GB ] [ VIRT MEM : 10.562290 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.917759 s ] [ CPU TIME: 8334.074756 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.101898 GB ] [ VIRT MEM : 10.562290 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.953117 s ] [ CPU TIME: 8336.480701 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 5.101898 GB ] [ VIRT MEM : 10.562290 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.953984 s ] [ CPU TIME: 8336.540529 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.102135 GB ] [ VIRT MEM : 10.568260 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.955546 s ] [ CPU TIME: 8336.641515 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.961483 s ] [ CPU TIME: 8337.036748 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.962303 s ] [ CPU TIME: 8337.092977 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.977472 s ] [ CPU TIME: 8338.122691 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.978183 s ] [ CPU TIME: 8338.171539 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 7.140553 GB ] [ VIRT MEM : 12.621048 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 132.932432 s ] [ CPU TIME: 8412.211282 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 7.140553 GB ] [ VIRT MEM : 12.621048 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 132.975992 s ] [ CPU TIME: 8412.212116 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 7.143295 GB ] [ VIRT MEM : 12.687267 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.047456 s ] [ CPU TIME: 8414.795000 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 7.143295 GB ] [ VIRT MEM : 12.687267 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.058694 s ] [ CPU TIME: 8415.568490 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 7.147484 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.096845 s ] [ CPU TIME: 8417.364843 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 7.147484 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.099951 s ] [ CPU TIME: 8417.582291 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.142982 s ] [ CPU TIME: 8420.623914 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.143742 s ] [ CPU TIME: 8420.677540 s ] <<<<< ..
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.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.159199 s ] [ CPU TIME: 8421.757210 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.160048 s ] [ CPU TIME: 8421.816998 s ] <<<<< ..
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.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.160411 s ] [ CPU TIME: 8421.842637 s ] <<<<< ..
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* Nuclear repulsion energy 163.5043497210638
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.164073 s ] [ CPU TIME: 8422.098686 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 7.155811 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.175790 s ] [ CPU TIME: 8422.928568 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 7.155811 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.176642 s ] [ CPU TIME: 8422.989515 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 7.155811 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.189271 s ] [ CPU TIME: 8423.884250 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ RES MEM : 7.156643 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 133.231993 s ] [ CPU TIME: 8426.910628 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -224.8947799882117
|
|
|
|
|
* S^2 of state 1 0.000000000000000
|
|
|
|
|
* Saved determinants 1
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 1
|
|
|
|
|
* Number of unique alpha determinants 1
|
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.157646 GB ] [ VIRT MEM : 12.709343 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 133.276591 s ] [ CPU TIME: 8430.063855 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.157646 GB ] [ VIRT MEM : 12.709343 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 133.277447 s ] [ CPU TIME: 8430.125149 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.158012 GB ] [ VIRT MEM : 12.715313 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 133.278609 s ] [ CPU TIME: 8430.201100 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.158012 GB ] [ VIRT MEM : 12.715313 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 133.278975 s ] [ CPU TIME: 8430.227782 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.158012 GB ] [ VIRT MEM : 12.715313 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 133.279358 s ] [ CPU TIME: 8430.254934 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* Number of core MOs 5
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -224.8947799882117
|
|
|
|
|
* 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 : 7.160122 GB ] [ VIRT MEM : 12.732006 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 133.345865 s ] [ CPU TIME: 8434.293227 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.160366 GB ] [ VIRT MEM : 12.732006 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 140.514538 s ] [ CPU TIME: 8453.275047 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.161346 GB ] [ VIRT MEM : 12.732006 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 140.522733 s ] [ CPU TIME: 8453.829385 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 : 7.161354 GB ] [ VIRT MEM : 12.732010 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 140.565047 s ] [ CPU TIME: 8456.739970 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.3536800349053209E-10
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 5
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -224.89477999
|
|
|
|
|
# PT2 -1.04906322 0.00000000
|
|
|
|
|
# rPT2 -0.72725753 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.94384321 0.00000000
|
|
|
|
|
# E+rPT2 -225.62203752 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 0.000000000000000E+000
|
|
|
|
|
E = -224.894779988212
|
|
|
|
|
Variance = 3.79810195702964
|
|
|
|
|
PT norm = 0.665200764854928
|
|
|
|
|
PT2 = -1.04906321792698
|
|
|
|
|
rPT2 = -0.727257534921119
|
|
|
|
|
E+PT2 = -225.943843206139 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -225.622037523133 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.161354 GB ] [ VIRT MEM : 12.732010 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 140.567405 s ] [ CPU TIME: 8456.904338 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 = 163.504349721064
|
|
|
|
|
Ven = -852.577433714697
|
|
|
|
|
Vee = 239.655682399467
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 224.522621605954
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.179089 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 140.604192 s ] [ CPU TIME: 8459.459773 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.179089 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 140.607553 s ] [ CPU TIME: 8459.686176 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.179089 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 140.610597 s ] [ CPU TIME: 8459.892021 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.179508 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 140.638262 s ] [ CPU TIME: 8461.827111 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -224.9109654083970
|
|
|
|
|
* 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 : 7.179680 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 140.686864 s ] [ CPU TIME: 8465.267077 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.179680 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 140.687240 s ] [ CPU TIME: 8465.293958 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -224.9109654083970
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.186222 GB ] [ VIRT MEM : 12.761440 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 140.696711 s ] [ CPU TIME: 8465.973902 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.186222 GB ] [ VIRT MEM : 12.761440 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 140.697080 s ] [ CPU TIME: 8466.000724 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 -225.8470610125 0.896E-01 3.7243808364 0.3386640127 3.6362
|
|
|
|
|
4 -225.9216701842 0.00 3.7665860008 0.3978232466 3.6363
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.192722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 144.387105 s ] [ CPU TIME: 8500.197549 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.192722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 144.387475 s ] [ CPU TIME: 8500.224700 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 0.2189462768091751E-01
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 5
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -224.91096541
|
|
|
|
|
# PT2 -1.01070478 0.00000000
|
|
|
|
|
# rPT2 -0.72305621 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.92167018 0.00000000
|
|
|
|
|
# E+rPT2 -225.63402162 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 0.000000000000000E+000
|
|
|
|
|
E = -224.910965408397
|
|
|
|
|
Variance = 3.76658600082509
|
|
|
|
|
PT norm = 0.630732309757335
|
|
|
|
|
PT2 = -1.01070477580858
|
|
|
|
|
rPT2 = -0.723056207776876
|
|
|
|
|
E+PT2 = -225.921670184206 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -225.634021616174 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -852.516666439607
|
|
|
|
|
Vee = 239.577878972855
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 224.523472337292
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.7273 -227.69650630
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.192909 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 144.560782 s ] [ CPU TIME: 8512.447299 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -224.9184637035317
|
|
|
|
|
* S^2 of state 1 0.2627566696457652E-02
|
|
|
|
|
* Saved determinants 10
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 7
|
|
|
|
|
* Number of unique alpha determinants 6
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 144.612899 s ] [ CPU TIME: 8516.080294 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 144.613293 s ] [ CPU TIME: 8516.108105 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -224.9184637035317
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 144.618500 s ] [ CPU TIME: 8516.476918 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 144.618882 s ] [ CPU TIME: 8516.504171 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 -225.8299233668 0.979E-01 3.6947605735 0.3184366033 3.7370
|
|
|
|
|
9 -225.9108401885 0.00 3.7527856302 0.3758590897 3.7372
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.193588 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 148.375198 s ] [ CPU TIME: 8566.714584 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.193588 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 148.375606 s ] [ CPU TIME: 8566.741764 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 0.3179186832679460E-01
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 10
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -224.91846370
|
|
|
|
|
# PT2 -0.99237648 0.00000000
|
|
|
|
|
# rPT2 -0.72127770 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.91084019 0.00000000
|
|
|
|
|
# E+rPT2 -225.63974141 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 10
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 2.627566696457652E-003
|
|
|
|
|
E = -224.918463703532
|
|
|
|
|
Variance = 3.75278563018730
|
|
|
|
|
PT norm = 0.613073478241795
|
|
|
|
|
PT2 = -0.992376484974071
|
|
|
|
|
rPT2 = -0.721277703789790
|
|
|
|
|
E+PT2 = -225.910840188506 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -225.639741407321 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -852.488783236673
|
|
|
|
|
Vee = 239.542550654571
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 224.523419157506
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.7231 -227.95942011
|
|
|
|
|
-0.7273 -227.76091896
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.193626 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 149.153098 s ] [ CPU TIME: 8582.418826 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -224.9265670510466
|
|
|
|
|
* S^2 of state 1 0.7845974544777197E-03
|
|
|
|
|
* Saved determinants 20
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 10
|
|
|
|
|
* Number of unique alpha determinants 10
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 149.205842 s ] [ CPU TIME: 8585.981674 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 149.206212 s ] [ CPU TIME: 8586.007450 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -224.9265670510466
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 149.211295 s ] [ CPU TIME: 8586.356250 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 149.211664 s ] [ CPU TIME: 8586.382300 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 -225.7494696241 0.182 3.5494845849 0.2752484262 3.8625
|
|
|
|
|
19 -225.9017842243 0.00 3.7334641659 0.3612974481 4.5146
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 153.749436 s ] [ CPU TIME: 8675.328058 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 153.749809 s ] [ CPU TIME: 8675.353625 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 0.4248612912681983E-01
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 20
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -224.92656705
|
|
|
|
|
# PT2 -0.97521717 0.00000000
|
|
|
|
|
# rPT2 -0.71638801 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.90178422 0.00000000
|
|
|
|
|
# E+rPT2 -225.64295506 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 20
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 7.845974544777197E-004
|
|
|
|
|
E = -224.926567051047
|
|
|
|
|
Variance = 3.73346416593640
|
|
|
|
|
PT norm = 0.601080234318972
|
|
|
|
|
PT2 = -0.975217173236045
|
|
|
|
|
rPT2 = -0.716388012484045
|
|
|
|
|
E+PT2 = -225.901784224283 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -225.642955063531 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -852.494839823988
|
|
|
|
|
Vee = 239.528393610582
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 224.535529441295
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.7213 -226.11378740
|
|
|
|
|
-0.7231 -226.49928885
|
|
|
|
|
-0.7273 -227.02774066
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.194008 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 153.802246 s ] [ CPU TIME: 8678.844376 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -224.9352366981868
|
|
|
|
|
* S^2 of state 1 0.1801936946699646E-04
|
|
|
|
|
* Saved determinants 40
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 16
|
|
|
|
|
* Number of unique alpha determinants 16
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 153.851825 s ] [ CPU TIME: 8682.183710 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 153.852197 s ] [ CPU TIME: 8682.209692 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 40
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -224.9352366981868
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 153.857543 s ] [ CPU TIME: 8682.577006 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 153.857910 s ] [ CPU TIME: 8682.602602 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 -225.7959943168 0.120 3.7738402378 0.2789163628 5.8869
|
|
|
|
|
39 -225.8929180187 0.00 3.7140712131 0.3474359784 5.8875
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.194847 GB ] [ VIRT MEM : 12.766834 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 159.769033 s ] [ CPU TIME: 8864.002371 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.194847 GB ] [ VIRT MEM : 12.766834 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 159.769418 s ] [ CPU TIME: 8864.026306 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 0.5385609744805889E-01
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 40
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -224.93523670
|
|
|
|
|
# PT2 -0.95768132 0.00000000
|
|
|
|
|
# rPT2 -0.71074347 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.89291802 0.00000000
|
|
|
|
|
# E+rPT2 -225.64598017 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 40
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 1.801936946699646E-005
|
|
|
|
|
E = -224.935236698187
|
|
|
|
|
Variance = 3.71407121312228
|
|
|
|
|
PT norm = 0.589437001234414
|
|
|
|
|
PT2 = -0.957681320497412
|
|
|
|
|
rPT2 = -0.710743468210926
|
|
|
|
|
E+PT2 = -225.892918018684 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -225.645980166398 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -852.528725654810
|
|
|
|
|
Vee = 239.535048693959
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 224.554090541600
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.7164 -226.02689172
|
|
|
|
|
-0.7213 -226.06598402
|
|
|
|
|
-0.7231 -226.25952902
|
|
|
|
|
-0.7273 -226.60916870
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.195583 GB ] [ VIRT MEM : 12.768745 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 159.852732 s ] [ CPU TIME: 8869.191241 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -224.9444120074430
|
|
|
|
|
* S^2 of state 1 0.2287494448073997E-02
|
|
|
|
|
* Saved determinants 80
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 34
|
|
|
|
|
* Number of unique alpha determinants 34
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 159.907053 s ] [ CPU TIME: 8872.664431 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 80
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 159.907436 s ] [ CPU TIME: 8872.689908 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 80
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -224.9444120074430
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 159.912818 s ] [ CPU TIME: 8873.043804 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 80
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 159.913183 s ] [ CPU TIME: 8873.068212 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 -225.7720019133 0.139 3.7643065549 0.2610824052 8.0992
|
|
|
|
|
78 -225.8841259704 0.00 3.6900201744 0.3343224061 8.8115
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.202602 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 168.759994 s ] [ CPU TIME: 9325.749528 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 80
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.202602 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 168.760374 s ] [ CPU TIME: 9325.773932 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 0.6583412135461006E-01
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 80
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -224.94441201
|
|
|
|
|
# PT2 -0.93971396 0.00000000
|
|
|
|
|
# rPT2 -0.70426305 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.88412597 0.00000000
|
|
|
|
|
# E+rPT2 -225.64867505 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 80
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 2.287494448073997E-003
|
|
|
|
|
E = -224.944412007443
|
|
|
|
|
Variance = 3.69002017444806
|
|
|
|
|
PT norm = 0.578206196896617
|
|
|
|
|
PT2 = -0.939713962942077
|
|
|
|
|
rPT2 = -0.704263046640896
|
|
|
|
|
E+PT2 = -225.884125970385 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -225.648675054084 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -852.524314645698
|
|
|
|
|
Vee = 239.513826985350
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 224.561725931841
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.7107 -225.94154332
|
|
|
|
|
-0.7164 -225.98006006
|
|
|
|
|
-0.7213 -226.01717663
|
|
|
|
|
-0.7231 -226.13770341
|
|
|
|
|
-0.7273 -226.37275268
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.203590 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 168.819818 s ] [ CPU TIME: 9329.656338 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -224.9551551301510
|
|
|
|
|
* S^2 of state 1 0.8964980396519971E-02
|
|
|
|
|
* Saved determinants 160
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 65
|
|
|
|
|
* Number of unique alpha determinants 65
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 168.875204 s ] [ CPU TIME: 9333.384054 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 160
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 168.875595 s ] [ CPU TIME: 9333.412394 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 160
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -224.9551551301510
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 168.880751 s ] [ CPU TIME: 9333.782155 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 160
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 168.881117 s ] [ CPU TIME: 9333.808934 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 -225.7102745743 0.199 3.6884488292 0.2345187758 9.6838
|
|
|
|
|
72 -225.8555142405 0.116E-01 3.6476973857 0.3100992989 11.0846
|
|
|
|
|
123 -225.8676433097 0.696E-02 3.6551174662 0.3172415490 12.1263
|
|
|
|
|
135 -225.8689851243 0.635E-02 3.6548308518 0.3181448551 13.1420
|
|
|
|
|
149 -225.8699653620 0.576E-02 3.6571519885 0.3184684434 14.1950
|
|
|
|
|
156 -225.8752521442 0.00 3.6624160385 0.3208984987 14.4747
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.204052 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 183.379585 s ] [ CPU TIME: 10224.295438 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 160
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.204052 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 183.379964 s ] [ CPU TIME: 10224.319336 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 0.7976168191044399E-01
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 160
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -224.95515513
|
|
|
|
|
# PT2 -0.92009701 0.00000000
|
|
|
|
|
# rPT2 -0.69656905 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.87525214 0.00000000
|
|
|
|
|
# E+rPT2 -225.65172418 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 160
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 8.964980396519971E-003
|
|
|
|
|
E = -224.955155130151
|
|
|
|
|
Variance = 3.66241603854100
|
|
|
|
|
PT norm = 0.566479036445011
|
|
|
|
|
PT2 = -0.920097014088633
|
|
|
|
|
rPT2 = -0.696569051272382
|
|
|
|
|
E+PT2 = -225.875252144240 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -225.651724181423 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -852.512912990029
|
|
|
|
|
Vee = 239.487739705114
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 224.565668433700
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.7043 -225.92777422
|
|
|
|
|
-0.7107 -225.93382903
|
|
|
|
|
-0.7164 -225.95687723
|
|
|
|
|
-0.7213 -225.98502529
|
|
|
|
|
-0.7231 -226.06561971
|
|
|
|
|
-0.7273 -226.22813366
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 183.486399 s ] [ CPU TIME: 10231.502425 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -224.9697114899798
|
|
|
|
|
* S^2 of state 1 0.1759536416877209E-01
|
|
|
|
|
* Saved determinants 320
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 109
|
|
|
|
|
* Number of unique alpha determinants 109
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 183.548274 s ] [ CPU TIME: 10235.550118 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 320
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 183.548651 s ] [ CPU TIME: 10235.578416 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 320
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -224.9697114899798
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 183.553856 s ] [ CPU TIME: 10235.951586 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 320
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 183.554223 s ] [ CPU TIME: 10235.978293 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 -225.7202348052 0.173 3.6029034708 0.2273242600 11.1076
|
|
|
|
|
75 -225.8489892722 0.992E-02 3.6081547621 0.2956961969 12.3365
|
|
|
|
|
76 -225.8492702959 0.979E-02 3.6081578687 0.2958808918 13.6108
|
|
|
|
|
129 -225.8586335209 0.587E-02 3.6149586916 0.3013968127 14.9263
|
|
|
|
|
152 -225.8592339554 0.511E-02 3.6148325613 0.3017455006 16.4987
|
|
|
|
|
161 -225.8598551854 0.483E-02 3.6144724665 0.3021920074 17.6742
|
|
|
|
|
180 -225.8613091938 0.434E-02 3.6167150653 0.3029351634 18.9529
|
|
|
|
|
199 -225.8621236486 0.399E-02 3.6232552807 0.3028444372 20.0791
|
|
|
|
|
218 -225.8623895259 0.368E-02 3.6263128261 0.3026617610 21.9676
|
|
|
|
|
230 -225.8616136563 0.378E-02 3.6273174497 0.3020994521 23.0452
|
|
|
|
|
258 -225.8620122911 0.342E-02 3.6257682764 0.3024718397 24.4359
|
|
|
|
|
281 -225.8621658760 0.317E-02 3.6273877273 0.3023801470 25.4417
|
|
|
|
|
299 -225.8610099728 0.347E-02 3.6306152065 0.3015247116 26.4577
|
|
|
|
|
313 -225.8636633143 0.00 3.6255382789 0.3033773959 27.3289
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.214211 GB ] [ VIRT MEM : 12.774982 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 210.909854 s ] [ CPU TIME: 12043.801649 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 320
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.214211 GB ] [ VIRT MEM : 12.774982 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 210.910236 s ] [ CPU TIME: 12043.824515 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 0.9848977875120646E-01
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 320
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -224.96971149
|
|
|
|
|
# PT2 -0.89395182 0.00000000
|
|
|
|
|
# rPT2 -0.68587335 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.86366331 0.00000000
|
|
|
|
|
# E+rPT2 -225.65558484 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 320
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 1.759536416877209E-002
|
|
|
|
|
E = -224.969711489980
|
|
|
|
|
Variance = 3.62553827894515
|
|
|
|
|
PT norm = 0.550797055051239
|
|
|
|
|
PT2 = -0.893951824351459
|
|
|
|
|
rPT2 = -0.685873352718633
|
|
|
|
|
E+PT2 = -225.863663314331 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -225.655584842698 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -852.496083869208
|
|
|
|
|
Vee = 239.450722370095
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 224.571300288070
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.6966 -225.90315396
|
|
|
|
|
-0.7043 -225.91270403
|
|
|
|
|
-0.7107 -225.92019744
|
|
|
|
|
-0.7164 -225.93614663
|
|
|
|
|
-0.7213 -225.95710337
|
|
|
|
|
-0.7231 -226.01132229
|
|
|
|
|
-0.7273 -226.12263194
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.225399 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 211.270613 s ] [ CPU TIME: 12068.164696 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -224.9891580837360
|
|
|
|
|
* S^2 of state 1 0.1973092732491255E-01
|
|
|
|
|
* Saved determinants 640
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 217
|
|
|
|
|
* Number of unique alpha determinants 217
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 211.746890 s ] [ CPU TIME: 12085.418007 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 640
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 211.747271 s ] [ CPU TIME: 12085.445435 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 640
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -224.9891580837360
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 211.752811 s ] [ CPU TIME: 12085.843093 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 640
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 211.753178 s ] [ CPU TIME: 12085.869884 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 -225.6816476009 0.202 3.6267971752 0.2042036750 18.2835
|
|
|
|
|
148 -225.8482898844 0.560E-02 3.5759093952 0.2823614739 20.3615
|
|
|
|
|
189 -225.8513454541 0.456E-02 3.5753804405 0.2842153555 21.5325
|
|
|
|
|
196 -225.8510366367 0.443E-02 3.5761722879 0.2838860255 22.5923
|
|
|
|
|
222 -225.8496945047 0.424E-02 3.5780084550 0.2826894268 23.9185
|
|
|
|
|
237 -225.8509901524 0.406E-02 3.5810392527 0.2832430058 25.6024
|
|
|
|
|
244 -225.8511569630 0.395E-02 3.5800575401 0.2834317571 26.7657
|
|
|
|
|
266 -225.8514311201 0.373E-02 3.5795788513 0.2835891017 28.2461
|
|
|
|
|
286 -225.8507416400 0.355E-02 3.5805115813 0.2830746119 29.4537
|
|
|
|
|
311 -225.8493402220 0.360E-02 3.5794750251 0.2823304330 30.7284
|
|
|
|
|
313 -225.8493879183 0.358E-02 3.5792663640 0.2823783046 31.8745
|
|
|
|
|
334 -225.8505683794 0.343E-02 3.5803769062 0.2830262025 33.0254
|
|
|
|
|
359 -225.8501814715 0.325E-02 3.5789656945 0.2828382373 34.1885
|
|
|
|
|
376 -225.8487345681 0.334E-02 3.5755986375 0.2821909580 35.3944
|
|
|
|
|
388 -225.8491911447 0.324E-02 3.5761933981 0.2823928937 36.4984
|
|
|
|
|
400 -225.8501213658 0.320E-02 3.5797178042 0.2826432247 37.5834
|
|
|
|
|
416 -225.8501017906 0.320E-02 3.5807472469 0.2825399069 38.7157
|
|
|
|
|
422 -225.8501970925 0.316E-02 3.5802648628 0.2826434485 39.7987
|
|
|
|
|
456 -225.8501044267 0.307E-02 3.5770926190 0.2828255873 41.1754
|
|
|
|
|
466 -225.8505427848 0.302E-02 3.5779612768 0.2830332363 42.3744
|
|
|
|
|
490 -225.8510133889 0.288E-02 3.5776117153 0.2833387728 43.4693
|
|
|
|
|
497 -225.8510949565 0.283E-02 3.5771780229 0.2834300906 44.4892
|
|
|
|
|
514 -225.8516737137 0.277E-02 3.5784816000 0.2836885980 45.5473
|
|
|
|
|
532 -225.8509321809 0.278E-02 3.5780279542 0.2832255443 46.8138
|
|
|
|
|
540 -225.8501555523 0.287E-02 3.5758054653 0.2829200714 48.3208
|
|
|
|
|
567 -225.8504721780 0.273E-02 3.5744251840 0.2832487507 49.4371
|
|
|
|
|
584 -225.8501607371 0.273E-02 3.5759475132 0.2828984304 50.5417
|
|
|
|
|
606 -225.8504019368 0.263E-02 3.5748900627 0.2831497933 51.8316
|
|
|
|
|
630 -225.8520170742 0.00 3.5750957965 0.2840177515 52.8356
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.226273 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 264.614779 s ] [ CPU TIME: 15733.970593 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 640
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.226273 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 264.615146 s ] [ CPU TIME: 15733.994347 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 0.1231483338518517
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 640
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -224.98915808
|
|
|
|
|
# PT2 -0.86285899 0.00000000
|
|
|
|
|
# rPT2 -0.67199927 0.00000000
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.85201707 0.00000000
|
|
|
|
|
# E+rPT2 -225.66115735 0.00000000
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 640
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 1.973092732491255E-002
|
|
|
|
|
E = -224.989158083736
|
|
|
|
|
Variance = 3.57509579646215
|
|
|
|
|
PT norm = 0.532933158543014
|
|
|
|
|
PT2 = -0.862858990414702
|
|
|
|
|
rPT2 = -0.671999269031717
|
|
|
|
|
E+PT2 = -225.852017074151 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -225.661157352768 +/- 0.000000000000000E+000
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -852.448271602003
|
|
|
|
|
Vee = 239.388291899788
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 224.566471897415
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.6859 -225.93106510
|
|
|
|
|
-0.6966 -225.91966621
|
|
|
|
|
-0.7043 -225.91960763
|
|
|
|
|
-0.7107 -225.92205578
|
|
|
|
|
-0.7164 -225.93084951
|
|
|
|
|
-0.7213 -225.94438534
|
|
|
|
|
-0.7231 -225.98016445
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 389
|
|
|
|
|
* Number of unique beta determinants 389
|
|
|
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 264.686214 s ] [ CPU TIME: 15738.424106 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 264.687259 s ] [ CPU TIME: 15738.495684 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 264.688610 s ] [ CPU TIME: 15738.588382 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 264.689414 s ] [ CPU TIME: 15738.643458 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 264.689767 s ] [ CPU TIME: 15738.667987 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) 0.3389708697795868E-02
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -224.9891795581 0.019698 0.153E-01
|
|
|
|
|
2 -225.0147359668 0.024477 0.101E-02
|
|
|
|
|
3 -225.0149546907 0.023989 0.397E-04
|
|
|
|
|
4 -225.0149785214 0.024280 0.669E-06
|
|
|
|
|
5 -225.0149790687 0.024288 0.215E-07
|
|
|
|
|
6 -225.0149790887 0.024289 0.590E-09
|
|
|
|
|
7 -225.0149790893 0.024289 0.136E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.227192 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 264.779853 s ] [ CPU TIME: 15744.981798 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.227192 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 264.780264 s ] [ CPU TIME: 15745.010779 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -225.0149790893474
|
|
|
|
|
* S^2 of state 1 0.2428872686481483E-01
|
|
|
|
|
* Saved determinants 1280
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 264.876741 s ] [ CPU TIME: 15750.340925 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1280
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 264.877115 s ] [ CPU TIME: 15750.368190 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1280
|
|
|
|
|
* Number of comb teeth 43
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -225.0149790893474
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 264.890305 s ] [ CPU TIME: 15751.310676 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1280
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 264.890676 s ] [ CPU TIME: 15751.338356 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1280
|
|
|
|
|
* Number of comb teeth 43
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 1280
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.4772809743881225E-01
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -225.8369813406 0.374E-03 3.5085178698 0.2593868513 31.6634
|
|
|
|
|
4 -225.8370314471 0.216E-03 3.5094142879 0.2593558047 33.6125
|
|
|
|
|
8 -225.8370659810 0.208E-03 3.5093579368 0.2593672501 36.6821
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.225925 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 301.615149 s ] [ CPU TIME: 18206.173645 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1280
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.225925 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 301.615534 s ] [ CPU TIME: 18206.196730 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1280
|
|
|
|
|
* Number of comb teeth 43
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.1555015579960419
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 1280
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -225.01497909
|
|
|
|
|
# PT2 -0.82208689 0.00020846
|
|
|
|
|
# rPT2 -0.65277773 0.00016553
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.83706598 0.00020846
|
|
|
|
|
# E+rPT2 -225.66775682 0.00016553
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 1280
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 2.428872686481483E-002
|
|
|
|
|
E = -225.014979089347
|
|
|
|
|
Variance = 3.50935793679427
|
|
|
|
|
PT norm = 0.509281111081329
|
|
|
|
|
PT2 = -0.822086891689460
|
|
|
|
|
rPT2 = -0.652777727562329
|
|
|
|
|
E+PT2 = -225.837065981037 +/- 2.084619136811298E-004
|
|
|
|
|
E+rPT2 = -225.667756816910 +/- 1.655290890436258E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -852.397042883539
|
|
|
|
|
Vee = 239.314042652528
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 224.563671420600
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.6720 -225.89187949
|
|
|
|
|
-0.6859 -225.90697719
|
|
|
|
|
-0.6966 -225.90848621
|
|
|
|
|
-0.7043 -225.91076979
|
|
|
|
|
-0.7107 -225.91359758
|
|
|
|
|
-0.7164 -225.91990836
|
|
|
|
|
-0.7213 -225.92943998
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 670
|
|
|
|
|
* Number of unique beta determinants 671
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.226776 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 301.685889 s ] [ CPU TIME: 18210.533560 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) 0.6222873926162720E-02
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -225.0150221526 0.024196 0.176E-01
|
|
|
|
|
2 -225.0478013189 0.029826 0.113E-02
|
|
|
|
|
3 -225.0480745399 0.029175 0.333E-04
|
|
|
|
|
4 -225.0481015452 0.029577 0.617E-06
|
|
|
|
|
5 -225.0481022278 0.029584 0.246E-07
|
|
|
|
|
6 -225.0481022525 0.029584 0.659E-09
|
|
|
|
|
7 -225.0481022533 0.029584 0.209E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.227718 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 301.797052 s ] [ CPU TIME: 18218.016932 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.227718 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 301.797458 s ] [ CPU TIME: 18218.045135 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -225.0481022532782
|
|
|
|
|
* S^2 of state 1 0.2958409532178079E-01
|
|
|
|
|
* Saved determinants 2560
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 301.939911 s ] [ CPU TIME: 18224.731870 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 2560
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 301.940300 s ] [ CPU TIME: 18224.758837 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 2560
|
|
|
|
|
* Number of comb teeth 57
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -225.0481022532782
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 301.953479 s ] [ CPU TIME: 18225.662868 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 2560
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 301.953850 s ] [ CPU TIME: 18225.688766 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 2560
|
|
|
|
|
* Number of comb teeth 57
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 2560
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.7265408039093017E-01
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -225.8228011079 0.145E-02 3.4268045733 0.2325375629 61.3033
|
|
|
|
|
8 -225.8221653650 0.246E-03 3.4232879988 0.2324025635 70.3378
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.271736 GB ] [ VIRT MEM : 12.824139 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 372.330326 s ] [ CPU TIME: 22832.855400 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 2560
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.271736 GB ] [ VIRT MEM : 12.824139 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 372.330703 s ] [ CPU TIME: 22832.880116 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 2560
|
|
|
|
|
* Number of comb teeth 57
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.1962147327024601
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 2560
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -225.04810225
|
|
|
|
|
# PT2 -0.77400164 0.00014263
|
|
|
|
|
# rPT2 -0.62807811 0.00011574
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.82210390 0.00014263
|
|
|
|
|
# E+rPT2 -225.67618036 0.00011574
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 2560
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 2.958409532178079E-002
|
|
|
|
|
E = -225.048102253278
|
|
|
|
|
Variance = 3.42427505362282
|
|
|
|
|
PT norm = 0.482009773661388
|
|
|
|
|
PT2 = -0.774001642499777
|
|
|
|
|
rPT2 = -0.628078106737723
|
|
|
|
|
E+PT2 = -225.822103895778 +/- 1.426345710991263E-004
|
|
|
|
|
E+rPT2 = -225.676180360016 +/- 1.157434900033978E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -852.403514489568
|
|
|
|
|
Vee = 239.266207047137
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 224.584855468089
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.6528 -225.89037972
|
|
|
|
|
-0.6720 -225.89098907
|
|
|
|
|
-0.6859 -225.89845388
|
|
|
|
|
-0.6966 -225.90103094
|
|
|
|
|
-0.7043 -225.90348249
|
|
|
|
|
-0.7107 -225.90606357
|
|
|
|
|
-0.7164 -225.91068440
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 1155
|
|
|
|
|
* Number of unique beta determinants 1154
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.272472 GB ] [ VIRT MEM : 12.824139 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 372.405005 s ] [ CPU TIME: 22837.780912 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) 0.1156704127788544E-01
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -225.0481108295 0.029578 0.198E-01
|
|
|
|
|
2 -225.0883794570 0.032856 0.130E-02
|
|
|
|
|
3 -225.0887507319 0.032025 0.427E-04
|
|
|
|
|
4 -225.0887904403 0.032498 0.821E-06
|
|
|
|
|
5 -225.0887915727 0.032536 0.323E-07
|
|
|
|
|
6 -225.0887916113 0.032537 0.118E-08
|
|
|
|
|
7 -225.0887916127 0.032537 0.528E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.279423 GB ] [ VIRT MEM : 12.827595 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 372.512544 s ] [ CPU TIME: 22845.341898 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.279423 GB ] [ VIRT MEM : 12.827595 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 372.512934 s ] [ CPU TIME: 22845.370765 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -225.0887916127344
|
|
|
|
|
* S^2 of state 1 0.3253715868563491E-01
|
|
|
|
|
* Saved determinants 5120
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.278801 GB ] [ VIRT MEM : 12.826439 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 372.751801 s ] [ CPU TIME: 22855.770482 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5120
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.278801 GB ] [ VIRT MEM : 12.826439 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 372.752188 s ] [ CPU TIME: 22855.798844 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5120
|
|
|
|
|
* Number of comb teeth 72
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* PT2 Energy denominator -225.0887916127344
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.279186 GB ] [ VIRT MEM : 12.828049 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 372.765294 s ] [ CPU TIME: 22856.737418 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5120
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.279186 GB ] [ VIRT MEM : 12.828049 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 372.765677 s ] [ CPU TIME: 22856.765568 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5120
|
|
|
|
|
* Number of comb teeth 72
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 5120
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.1225056588649750
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -225.8064238499 0.917E-03 3.3141666081 0.2032021874 114.3978
|
|
|
|
|
19 -225.8070423152 0.187E-03 3.3165495382 0.2033669957 127.6780
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.391029 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 500.487720 s ] [ CPU TIME: 32001.801515 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5120
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.391029 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 500.488106 s ] [ CPU TIME: 32001.829689 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5120
|
|
|
|
|
* Number of comb teeth 72
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.2453073242585778
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 5120
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -225.08879161
|
|
|
|
|
# PT2 -0.71826959 0.00017877
|
|
|
|
|
# rPT2 -0.59688047 0.00014856
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.80706121 0.00017877
|
|
|
|
|
# E+rPT2 -225.68567209 0.00014856
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5120
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 3.253715868563491E-002
|
|
|
|
|
E = -225.088791612734
|
|
|
|
|
Variance = 3.31665332488455
|
|
|
|
|
PT norm = 0.450968487974190
|
|
|
|
|
PT2 = -0.718269594619276
|
|
|
|
|
rPT2 = -0.596880474310737
|
|
|
|
|
E+PT2 = -225.807061207354 +/- 1.787704639395438E-004
|
|
|
|
|
E+rPT2 = -225.685672087045 +/- 1.485578675588307E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -852.412524125815
|
|
|
|
|
Vee = 239.197880622328
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 224.621502169688
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.6281 -225.86727005
|
|
|
|
|
-0.6528 -225.87670530
|
|
|
|
|
-0.6720 -225.88100600
|
|
|
|
|
-0.6859 -225.88710386
|
|
|
|
|
-0.6966 -225.89039261
|
|
|
|
|
-0.7043 -225.89315711
|
|
|
|
|
-0.7107 -225.89576901
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 1950
|
|
|
|
|
* Number of unique beta determinants 1950
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.392460 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 500.578822 s ] [ CPU TIME: 32008.201020 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) 0.2155869826674461E-01
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -225.0888153048 0.032577 0.214E-01
|
|
|
|
|
2 -225.1373462209 0.038059 0.122E-02
|
|
|
|
|
3 -225.1377635947 0.037037 0.409E-04
|
|
|
|
|
4 -225.1378066832 0.037440 0.578E-06
|
|
|
|
|
5 -225.1378075786 0.037479 0.213E-07
|
|
|
|
|
6 -225.1378076070 0.037479 0.953E-09
|
|
|
|
|
7 -225.1378076081 0.037480 0.286E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.404152 GB ] [ VIRT MEM : 12.939030 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 500.768090 s ] [ CPU TIME: 32021.605944 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.401699 GB ] [ VIRT MEM : 12.934441 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 500.768835 s ] [ CPU TIME: 32021.659307 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -225.1378076080937
|
|
|
|
|
* S^2 of state 1 0.3747975361696575E-01
|
|
|
|
|
* Saved determinants 10240
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.399723 GB ] [ VIRT MEM : 12.931725 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 501.294633 s ] [ CPU TIME: 32045.611239 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10240
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.399723 GB ] [ VIRT MEM : 12.931725 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 501.295046 s ] [ CPU TIME: 32045.641070 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10240
|
|
|
|
|
* Number of comb teeth 87
|
|
|
|
|
* pt2_n_tasks_max 2
|
|
|
|
|
* PT2 Energy denominator -225.1378076080937
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.400063 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 501.308086 s ] [ CPU TIME: 32046.563091 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10240
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.400063 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 501.308454 s ] [ CPU TIME: 32046.589353 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10240
|
|
|
|
|
* Number of comb teeth 87
|
|
|
|
|
* pt2_n_tasks_max 2
|
|
|
|
|
* Number of tasks 10669
|
|
|
|
|
* Number of fragmented tasks 429
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.2222451448440552
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -225.7918540878 0.141E-02 3.1770540205 0.1733498439 111.7684
|
|
|
|
|
8 -225.7923310923 0.481E-03 3.1782854070 0.1734979249 132.6119
|
|
|
|
|
9 -225.7928322101 0.507E-03 3.1805356284 0.1736360392 134.0205
|
|
|
|
|
12 -225.7930908747 0.432E-03 3.1814622080 0.1737122199 150.8378
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.568375 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 653.544362 s ] [ CPU TIME: 42957.857758 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10240
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.568375 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 653.544755 s ] [ CPU TIME: 42957.886003 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10240
|
|
|
|
|
* Number of comb teeth 87
|
|
|
|
|
* pt2_n_tasks_max 2
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
* Correlation ratio 0.3032712500831359
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 10240
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -225.13780761
|
|
|
|
|
# PT2 -0.65532065 0.00032456
|
|
|
|
|
# rPT2 -0.55832635 0.00027652
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.79312826 0.00032456
|
|
|
|
|
# E+rPT2 -225.69613396 0.00027652
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 10240
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 3.747975361696575E-002
|
|
|
|
|
E = -225.137807608094
|
|
|
|
|
Variance = 3.18154588587205
|
|
|
|
|
PT norm = 0.416801290209076
|
|
|
|
|
PT2 = -0.655320653482551
|
|
|
|
|
rPT2 = -0.558326348993288
|
|
|
|
|
E+PT2 = -225.793128261576 +/- 3.245567188736065E-004
|
|
|
|
|
E+rPT2 = -225.696133957087 +/- 2.765189330245435E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -852.435264471907
|
|
|
|
|
Vee = 239.128047364958
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 224.665059777791
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.5969 -225.84763883
|
|
|
|
|
-0.6281 -225.85570254
|
|
|
|
|
-0.6528 -225.86373821
|
|
|
|
|
-0.6720 -225.86891697
|
|
|
|
|
-0.6859 -225.87440196
|
|
|
|
|
-0.6966 -225.87798378
|
|
|
|
|
-0.7043 -225.88091794
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 3417
|
|
|
|
|
* Number of unique beta determinants 3417
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.569668 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 653.686384 s ] [ CPU TIME: 42967.863508 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) 0.4104668647050858E-01
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -225.1378101516 0.037485 0.224E-01
|
|
|
|
|
2 -225.1946366664 0.041157 0.135E-02
|
|
|
|
|
3 -225.1951637168 0.039865 0.393E-04
|
|
|
|
|
4 -225.1952122594 0.040192 0.627E-06
|
|
|
|
|
5 -225.1952132682 0.040218 0.233E-07
|
|
|
|
|
6 -225.1952133024 0.040217 0.888E-09
|
|
|
|
|
7 -225.1952133037 0.040217 0.322E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.589180 GB ] [ VIRT MEM : 13.099281 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 654.168128 s ] [ CPU TIME: 43002.421562 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.581963 GB ] [ VIRT MEM : 13.085411 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 654.169556 s ] [ CPU TIME: 43002.524628 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -225.1952133036686
|
|
|
|
|
* S^2 of state 1 0.4021734906064982E-01
|
|
|
|
|
* Saved determinants 20480
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.574097 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 654.790399 s ] [ CPU TIME: 43026.493103 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20480
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.574097 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 654.790823 s ] [ CPU TIME: 43026.524147 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20480
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 3
|
|
|
|
|
* PT2 Energy denominator -225.1952133036686
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.579456 GB ] [ VIRT MEM : 13.081036 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 654.807432 s ] [ CPU TIME: 43027.716099 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20480
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.579456 GB ] [ VIRT MEM : 13.081036 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 654.807853 s ] [ CPU TIME: 43027.746827 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 20480
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 3
|
|
|
|
|
* Number of tasks 21846
|
|
|
|
|
* Number of fragmented tasks 683
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.4216868340969085
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -225.7831926673 0.458E-03 3.0199331941 0.1449066927 154.5559
|
|
|
|
|
4 -225.7818376000 0.164E-02 3.0121926962 0.1446015401 165.9363
|
|
|
|
|
8 -225.7814578341 0.824E-03 3.0094952162 0.1445341790 218.6317
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.960716 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 873.529678 s ] [ CPU TIME: 58715.566669 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 20480
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.960716 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 873.530098 s ] [ CPU TIME: 58715.596989 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 0.3696436909224431
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 20480
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -225.19521330
|
|
|
|
|
# PT2 -0.58639088 0.00055986
|
|
|
|
|
# rPT2 -0.51233131 0.00048915
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.78160418 0.00055986
|
|
|
|
|
# E+rPT2 -225.70754461 0.00048915
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 20480
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 4.021734906064982E-002
|
|
|
|
|
E = -225.195213303669
|
|
|
|
|
Variance = 3.01051918653585
|
|
|
|
|
PT norm = 0.380202650578999
|
|
|
|
|
PT2 = -0.586390876976628
|
|
|
|
|
rPT2 = -0.512331308560803
|
|
|
|
|
E+PT2 = -225.781604180645 +/- 5.598563792001050E-004
|
|
|
|
|
E+rPT2 = -225.707544612229 +/- 4.891480454821874E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -852.429206981365
|
|
|
|
|
Vee = 239.024951441861
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 224.704692514772
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.5583 -225.83464605
|
|
|
|
|
-0.5969 -225.84005755
|
|
|
|
|
-0.6281 -225.84632488
|
|
|
|
|
-0.6528 -225.85281394
|
|
|
|
|
-0.6720 -225.85769388
|
|
|
|
|
-0.6859 -225.86248499
|
|
|
|
|
-0.6966 -225.86594329
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique alpha determinants 5894
|
|
|
|
|
* Number of unique beta determinants 5894
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.965847 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 873.806751 s ] [ CPU TIME: 58735.321694 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) 0.7818230614066124E-01
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -225.1952238559 0.040217 0.233E-01
|
|
|
|
|
2 -225.2609650308 0.041097 0.134E-02
|
|
|
|
|
3 -225.2615918920 0.039667 0.448E-04
|
|
|
|
|
4 -225.2616516825 0.039870 0.792E-06
|
|
|
|
|
5 -225.2616530810 0.039876 0.309E-07
|
|
|
|
|
6 -225.2616531276 0.039871 0.153E-08
|
|
|
|
|
7 -225.2616531297 0.039871 0.584E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.998524 GB ] [ VIRT MEM : 13.461975 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 875.276544 s ] [ CPU TIME: 58840.879733 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.983982 GB ] [ VIRT MEM : 13.434135 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 875.278975 s ] [ CPU TIME: 58841.054833 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -225.2616531296683
|
|
|
|
|
* S^2 of state 1 0.3987079644943898E-01
|
|
|
|
|
* Saved determinants 40960
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.969730 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 876.379120 s ] [ CPU TIME: 58885.621408 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40960
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.969730 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 876.379605 s ] [ CPU TIME: 58885.656403 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 40960
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 5
|
|
|
|
|
* PT2 Energy denominator -225.2616531296683
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.978920 GB ] [ VIRT MEM : 13.425365 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 876.402267 s ] [ CPU TIME: 58887.282577 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40960
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.978920 GB ] [ VIRT MEM : 13.425365 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 876.402734 s ] [ CPU TIME: 58887.316717 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 40960
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 5
|
|
|
|
|
* Number of tasks 58267
|
|
|
|
|
* Number of fragmented tasks 14325
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.8205694377422332
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -225.7769165736 0.246E-02 2.8208650132 0.1170025803 189.1141
|
|
|
|
|
4 -225.7760594808 0.172E-02 2.8150332846 0.1168443216 229.4721
|
|
|
|
|
7 -225.7757310733 0.111E-02 2.8124918659 0.1167831775 281.7930
|
|
|
|
|
9 -225.7746500982 0.143E-02 2.8073046464 0.1165213290 326.9413
|
|
|
|
|
20 -225.7743841028 0.673E-03 2.8065508353 0.1164049756 331.9780
|
|
|
|
|
22 -225.7745045414 0.639E-03 2.8067167923 0.1164460045 351.4330
|
|
|
|
|
24 -225.7745830237 0.582E-03 2.8078184659 0.1164415410 370.1765
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 8.629311 GB ] [ VIRT MEM : 13.993061 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1258.784330 s ] [ CPU TIME: 86317.397245 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 40960
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 8.629311 GB ] [ VIRT MEM : 13.993061 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 1258.784799 s ] [ CPU TIME: 86317.431090 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 0.4439918809943128
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 40960
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
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State 1
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# ============ =============================
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# E -225.26165313
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# PT2 -0.51292989 0.00058160
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# rPT2 -0.45943283 0.00052094
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#
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# E+PT2 -225.77458302 0.00058160
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# E+rPT2 -225.72108596 0.00052094
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# ============ =============================
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N_det = 40960
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N_states = 1
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* State 1
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< S^2 > = 3.987079644943898E-002
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E = -225.261653129668
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Variance = 2.80781846592342
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PT norm = 0.341235316145189
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PT2 = -0.512929894006113
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rPT2 = -0.459432827583347
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E+PT2 = -225.774583023674 +/- 5.815950647393137E-004
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E+rPT2 = -225.721085957252 +/- 5.209364246929974E-004
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-----
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Energy components
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=================
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State 1
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---------
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Vnn = 163.504349721064
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Ven = -852.399265507578
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Vee = 238.903968999360
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Vecp = 0.000000000000000E+000
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T = 224.729293657486
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Extrapolated energies
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------------------------
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State 1
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=========== ===================
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minimum PT2 Extrapolated energy
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=========== ===================
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-0.5123 -225.83869498
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-0.5583 -225.83698805
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-0.5969 -225.83899327
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-0.6281 -225.84271213
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-0.6528 -225.84717285
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-0.6720 -225.85094482
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-0.6859 -225.85469902
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=========== ===================
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* Number of unique alpha determinants 10509
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* Number of unique beta determinants 10509
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.. >>>>> [ RES MEM : 8.640282 GB ] [ VIRT MEM : 13.993061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1259.595271 s ] [ CPU TIME: 86375.546363 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 81920
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* Number of threads for diagonalization 72
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* Memory(Gb) 0.1510883793234825
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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1 -225.2616555389 0.039872 0.226E-01
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2 -225.3344813382 0.037818 0.127E-02
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3 -225.3351696849 0.036473 0.441E-04
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4 -225.3352354308 0.036584 0.845E-06
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5 -225.3352370370 0.036581 0.335E-07
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6 -225.3352370940 0.036573 0.105E-08
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7 -225.3352370959 0.036573 0.407E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 8.716301 GB ] [ VIRT MEM : 14.093204 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1264.757384 s ] [ CPU TIME: 86746.282032 s ] <<<<< ..
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.. >>>>> [ RES MEM : 8.687172 GB ] [ VIRT MEM : 14.037533 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1264.761437 s ] [ CPU TIME: 86746.573772 s ] <<<<< ..
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* Energy of state 1 -225.3352370959230
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* S^2 of state 1 0.3657282605808087E-01
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* Saved determinants 81920
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--------------------------------------------------------------------------------
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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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.. >>>>> [ RES MEM : 8.654831 GB ] [ VIRT MEM : 14.001213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1266.569597 s ] [ CPU TIME: 86806.781942 s ] <<<<< ..
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* Number of generators 81920
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.. >>>>> [ RES MEM : 8.654831 GB ] [ VIRT MEM : 14.001213 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1266.570188 s ] [ CPU TIME: 86806.824848 s ] <<<<< ..
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* Number of selectors 81920
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* Number of comb teeth 100
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* pt2_n_tasks_max 9
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* PT2 Energy denominator -225.3352370959230
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.. >>>>> [ RES MEM : 8.675949 GB ] [ VIRT MEM : 14.021729 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1266.608247 s ] [ CPU TIME: 86809.557215 s ] <<<<< ..
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* Number of generators 81920
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.. >>>>> [ RES MEM : 8.675949 GB ] [ VIRT MEM : 14.021729 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1266.608810 s ] [ CPU TIME: 86809.598201 s ] <<<<< ..
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* Number of selectors 81920
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* Number of comb teeth 100
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* pt2_n_tasks_max 9
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* Number of tasks 141840
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* Number of fragmented tasks 25595
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* Number of threads for PT2 72
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* Memory (Gb) 1.618334645032883
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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========== ================= =========== =============== =============== =================
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3 -225.7691515472 0.233E-02 2.5582004715 0.0898886767 235.4726
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6 -225.7707530980 0.189E-02 2.5637028414 0.0903543766 328.3435
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9 -225.7696768895 0.137E-02 2.5584464883 0.0901114308 331.3506
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12 -225.7701198646 0.109E-02 2.5596268229 0.0902233422 453.3335
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20 -225.7705583399 0.842E-03 2.5613483230 0.0903184807 492.0305
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21 -225.7703631602 0.824E-03 2.5597352707 0.0902921406 535.1417
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22 -225.7702479667 0.794E-03 2.5592937439 0.0902650097 552.7740
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25 -225.7703109455 0.713E-03 2.5601349720 0.0902745680 587.0255
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========== ================= =========== =============== =============== =================
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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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.. >>>>> [ RES MEM : 9.354561 GB ] [ VIRT MEM : 14.516472 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1854.150114 s ] [ CPU TIME: 128954.252353 s ] <<<<< ..
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* Number of generators 81920
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.. >>>>> [ RES MEM : 9.354561 GB ] [ VIRT MEM : 14.516472 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1854.150690 s ] [ CPU TIME: 128954.293900 s ] <<<<< ..
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* Number of selectors 81920
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* Number of comb teeth 100
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* pt2_n_tasks_max 9
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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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* Correlation ratio 0.5246011964119716
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Summary at N_det = 81920
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-----------------------------------
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# ============ =============================
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State 1
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# ============ =============================
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# E -225.33523710
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# PT2 -0.43519391 0.00066439
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# rPT2 -0.39914660 0.00060936
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#
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# E+PT2 -225.77043101 0.00066439
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# E+rPT2 -225.73438369 0.00060936
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# ============ =============================
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N_det = 81920
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N_states = 1
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* State 1
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< S^2 > = 3.657282605808087E-002
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E = -225.335237095923
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Variance = 2.56047481062292
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PT norm = 0.300517824856800
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PT2 = -0.435193909994003
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rPT2 = -0.399146596466339
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E+PT2 = -225.770431005917 +/- 6.643929375837902E-004
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E+rPT2 = -225.734383692389 +/- 6.093609622351954E-004
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-----
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Energy components
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=================
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State 1
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---------
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Vnn = 163.504349721064
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Ven = -852.475650515734
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Vee = 238.824525058320
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Vecp = 0.000000000000000E+000
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T = 224.811538640428
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Extrapolated energies
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------------------------
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State 1
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=========== ===================
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minimum PT2 Extrapolated energy
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=========== ===================
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-0.4594 -225.82242611
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-0.5123 -225.82918941
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-0.5583 -225.83124376
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-0.5969 -225.83368267
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-0.6281 -225.83682685
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-0.6528 -225.84040324
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-0.6720 -225.84355489
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=========== ===================
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* Number of unique beta determinants 19436
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* Number of unique alpha determinants 19436
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.. >>>>> [ RES MEM : 9.328854 GB ] [ VIRT MEM : 14.483337 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1857.600936 s ] [ CPU TIME: 129201.311171 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 163840
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* Number of threads for diagonalization 72
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* Memory(Gb) 0.2956803329288960
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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1 -225.3352377687 0.036572 0.208E-01
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2 -225.4114732935 0.030852 0.110E-02
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3 -225.4121618099 0.029751 0.402E-04
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4 -225.4122286344 0.029784 0.786E-06
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5 -225.4122302903 0.029769 0.298E-07
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6 -225.4122303482 0.029761 0.947E-09
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7 -225.4122303501 0.029760 0.386E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 9.469769 GB ] [ VIRT MEM : 14.681339 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1880.393475 s ] [ CPU TIME: 130830.854705 s ] <<<<< ..
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.. >>>>> [ RES MEM : 9.401066 GB ] [ VIRT MEM : 14.560234 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1880.402894 s ] [ CPU TIME: 130831.531505 s ] <<<<< ..
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* Energy of state 1 -225.4122303500769
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* S^2 of state 1 0.2976017069224303E-01
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* Saved determinants 163840
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--------------------------------------------------------------------------------
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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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.. >>>>> [ RES MEM : 9.331989 GB ] [ VIRT MEM : 14.486500 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1883.644331 s ] [ CPU TIME: 130910.701580 s ] <<<<< ..
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* Number of generators 163840
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.. >>>>> [ RES MEM : 9.331989 GB ] [ VIRT MEM : 14.486500 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1883.645108 s ] [ CPU TIME: 130910.757867 s ] <<<<< ..
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* Number of selectors 163840
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* Number of comb teeth 100
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* pt2_n_tasks_max 17
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* PT2 Energy denominator -225.4122303500769
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.. >>>>> [ RES MEM : 9.349915 GB ] [ VIRT MEM : 14.504349 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1883.720512 s ] [ CPU TIME: 130916.172470 s ] <<<<< ..
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* Number of generators 163840
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.. >>>>> [ RES MEM : 9.349915 GB ] [ VIRT MEM : 14.504349 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1883.721279 s ] [ CPU TIME: 130916.227121 s ] <<<<< ..
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* Number of selectors 163840
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* Number of comb teeth 100
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* pt2_n_tasks_max 17
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* Number of tasks 322887
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* Number of fragmented tasks 43894
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* Number of threads for PT2 72
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* Memory (Gb) 3.213865059614181
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|
========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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|
|
========== ================= =========== =============== =============== =================
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3 -225.7698072642 0.463E-02 2.2692942004 0.0676093161 248.6867
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4 -225.7705759593 0.316E-02 2.2764679717 0.0677312316 257.0994
|
2020-10-29 14:57:16 +01:00
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5 -225.7711096858 0.246E-02 2.2821355686 0.0677381506 386.5492
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8 -225.7716098431 0.164E-02 2.2861294260 0.0677733745 556.6329
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13 -225.7727731874 0.134E-02 2.2953606226 0.0678914453 567.0761
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15 -225.7725537545 0.117E-02 2.2934917245 0.0678538078 597.5774
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|
|
16 -225.7728501574 0.114E-02 2.2955545977 0.0679026168 805.9962
|
|
|
|
|
20 -225.7728163179 0.102E-02 2.2928651044 0.0679811289 854.7832
|
|
|
|
|
27 -225.7729490708 0.915E-03 2.2915994801 0.0680853940 869.2483
|
|
|
|
|
28 -225.7728633005 0.877E-03 2.2904690243 0.0680882591 913.9284
|
|
|
|
|
29 -225.7730265765 0.862E-03 2.2915683182 0.0681089220 966.7392
|
|
|
|
|
31 -225.7731961110 0.814E-03 2.2928883365 0.0681350452 1004.9768
|
|
|
|
|
33 -225.7732499200 0.765E-03 2.2933470825 0.0681394543 1037.9842
|
|
|
|
|
34 -225.7733390473 0.747E-03 2.2940055735 0.0681561892 1090.7333
|
|
|
|
|
37 -225.7733882055 0.705E-03 2.2939593653 0.0681642010 1153.8082
|
|
|
|
|
38 -225.7734062160 0.577E-03 2.2936036315 0.0681959866 1155.0032
|
|
|
|
|
41 -225.7733775625 0.545E-03 2.2936588688 0.0681827949 1179.2993
|
|
|
|
|
43 -225.7733773677 0.523E-03 2.2939683657 0.0681751962 1198.6455
|
|
|
|
|
44 -225.7734969574 0.525E-03 2.2947895944 0.0681918732 1213.8493
|
|
|
|
|
45 -225.7735417286 0.515E-03 2.2949714405 0.0682022531 1248.3343
|
|
|
|
|
46 -225.7736217514 0.510E-03 2.2958537454 0.0682090079 1273.4378
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 11.331177 GB ] [ VIRT MEM : 16.125233 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3158.067088 s ] [ CPU TIME: 222330.629195 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 163840
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 11.331177 GB ] [ VIRT MEM : 16.125233 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3158.067875 s ] [ CPU TIME: 222330.685200 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 0.6046636515271959
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 163840
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -225.41223035
|
|
|
|
|
# PT2 -0.36139140 0.00051011
|
|
|
|
|
# rPT2 -0.33831525 0.00047754
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.77362175 0.00051011
|
|
|
|
|
# E+rPT2 -225.75054560 0.00047754
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 163840
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 2.976017069224303E-002
|
|
|
|
|
E = -225.412230350077
|
|
|
|
|
Variance = 2.29585374544096
|
|
|
|
|
PT norm = 0.261168543044641
|
|
|
|
|
PT2 = -0.361391401356343
|
|
|
|
|
rPT2 = -0.338315253561571
|
|
|
|
|
E+PT2 = -225.773621751433 +/- 5.101112796042552E-004
|
|
|
|
|
E+rPT2 = -225.750545603638 +/- 4.775388298012192E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -852.632416101203
|
|
|
|
|
Vee = 238.793228480403
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 224.922607549659
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.3991 -225.84043054
|
|
|
|
|
-0.4594 -225.83239287
|
|
|
|
|
-0.5123 -225.83280055
|
|
|
|
|
-0.5583 -225.83312657
|
|
|
|
|
-0.5969 -225.83427172
|
|
|
|
|
-0.6281 -225.83618876
|
|
|
|
|
-0.6528 -225.83860631
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 37433
|
|
|
|
|
* Number of unique alpha determinants 37435
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 11.153477 GB ] [ VIRT MEM : 15.947475 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3172.513190 s ] [ CPU TIME: 223366.760477 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) 0.5854481607675552
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -225.4122309359 0.029760 0.174E-01
|
|
|
|
|
2 -225.4870942026 0.021687 0.906E-03
|
|
|
|
|
3 -225.4877319565 0.020952 0.351E-04
|
|
|
|
|
4 -225.4877965304 0.020936 0.769E-06
|
|
|
|
|
5 -225.4877982145 0.020917 0.316E-07
|
|
|
|
|
6 -225.4877982785 0.020911 0.120E-08
|
|
|
|
|
7 -225.4877982810 0.020910 0.452E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 11.337646 GB ] [ VIRT MEM : 16.264851 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3270.234801 s ] [ CPU TIME: 230356.021890 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 11.073990 GB ] [ VIRT MEM : 15.897163 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3270.299552 s ] [ CPU TIME: 230360.660258 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -225.4877982810461
|
|
|
|
|
* S^2 of state 1 0.2090978507355641E-01
|
|
|
|
|
* Saved determinants 327680
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 11.037048 GB ] [ VIRT MEM : 15.856133 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3276.517186 s ] [ CPU TIME: 230485.327249 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 327680
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 11.037048 GB ] [ VIRT MEM : 15.856133 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3276.518350 s ] [ CPU TIME: 230485.408882 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 327680
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 33
|
|
|
|
|
* PT2 Energy denominator -225.4877982810461
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 11.102798 GB ] [ VIRT MEM : 15.924492 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3276.689418 s ] [ CPU TIME: 230497.468375 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 327680
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 11.102798 GB ] [ VIRT MEM : 15.924492 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 3276.690582 s ] [ CPU TIME: 230497.551474 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 327680
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 33
|
|
|
|
|
* Number of tasks 690868
|
|
|
|
|
* Number of fragmented tasks 70623
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 6.404925888776779
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -225.7802571361 0.167E-02 1.9941428359 0.0506057999 462.1071
|
|
|
|
|
4 -225.7788550561 0.190E-02 1.9889022059 0.0502393777 493.7961
|
|
|
|
|
5 -225.7804287119 0.221E-02 2.0004715309 0.0504824542 561.5331
|
|
|
|
|
6 -225.7794952474 0.211E-02 1.9906789045 0.0504093112 755.2221
|
|
|
|
|
9 -225.7773875700 0.183E-02 1.9734682972 0.0501053374 813.9280
|
|
|
|
|
12 -225.7781388660 0.156E-02 1.9802506477 0.0502233608 847.5641
|
|
|
|
|
13 -225.7779823475 0.146E-02 1.9794173286 0.0501879602 863.2302
|
|
|
|
|
14 -225.7774675011 0.145E-02 1.9771963282 0.0500667720 866.0903
|
|
|
|
|
15 -225.7773529306 0.135E-02 1.9764870657 0.0500637554 1039.0421
|
|
|
|
|
19 -225.7771974536 0.106E-02 1.9755953746 0.0500323036 1347.9262
|
|
|
|
|
26 -225.7773767085 0.843E-03 1.9777462888 0.0500524470 1438.3511
|
|
|
|
|
28 -225.7776924881 0.827E-03 1.9787485810 0.0501301138 1446.4871
|
|
|
|
|
29 -225.7775242483 0.815E-03 1.9775635297 0.0500979570 1489.8251
|
|
|
|
|
31 -225.7775872516 0.763E-03 1.9782689974 0.0501042672 1701.4738
|
|
|
|
|
34 -225.7777218983 0.704E-03 1.9785598138 0.0501391297 1727.5382
|
|
|
|
|
36 -225.7774742487 0.677E-03 1.9774585161 0.0500704712 1773.9845
|
|
|
|
|
37 -225.7774613519 0.658E-03 1.9771531912 0.0500719645 1850.3691
|
|
|
|
|
38 -225.7773162752 0.657E-03 1.9761982853 0.0500435520 1920.6021
|
|
|
|
|
42 -225.7770723306 0.614E-03 1.9753663114 0.0499769821 2066.4982
|
|
|
|
|
47 -225.7767773946 0.605E-03 1.9732538282 0.0499346397 2068.9051
|
|
|
|
|
48 -225.7769448237 0.609E-03 1.9743986173 0.0499624936 2132.9063
|
|
|
|
|
49 -225.7770706711 0.610E-03 1.9751649368 0.0499849590 2176.0429
|
|
|
|
|
50 -225.7770480774 0.598E-03 1.9749922786 0.0499794939 2187.4592
|
|
|
|
|
51 -225.7770522310 0.586E-03 1.9747346348 0.0499861030 2219.1631
|
|
|
|
|
52 -225.7769142944 0.591E-03 1.9736512841 0.0499646551 2264.9332
|
|
|
|
|
53 -225.7769431370 0.580E-03 1.9736754125 0.0499762140 2324.0572
|
|
|
|
|
55 -225.7770036984 0.562E-03 1.9735548599 0.0499967787 2376.3972
|
|
|
|
|
56 -225.7770076096 0.552E-03 1.9732617557 0.0500054449 2379.1381
|
|
|
|
|
58 -225.7769800716 0.545E-03 1.9726395320 0.0500099065 2503.2340
|
|
|
|
|
61 -225.7771733344 0.573E-03 1.9737994524 0.0500493359 2690.4454
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.919842 GB ] [ VIRT MEM : 19.016827 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 5969.135160 s ] [ CPU TIME: 423628.782137 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 327680
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.919842 GB ] [ VIRT MEM : 19.016827 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 5969.136339 s ] [ CPU TIME: 423628.867229 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 0.6827280370345166
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 327680
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -225.48779828
|
|
|
|
|
# PT2 -0.28937478 0.00054605
|
|
|
|
|
# rPT2 -0.27558276 0.00052002
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.77717306 0.00054605
|
|
|
|
|
# E+rPT2 -225.76338104 0.00052002
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 327680
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 2.090978507355641E-002
|
|
|
|
|
E = -225.487798281046
|
|
|
|
|
Variance = 1.97394125114434
|
|
|
|
|
PT norm = 0.223711307768696
|
|
|
|
|
PT2 = -0.289374782933127
|
|
|
|
|
rPT2 = -0.275582761574277
|
|
|
|
|
E+PT2 = -225.777173063979 +/- 5.460453827672376E-004
|
|
|
|
|
E+rPT2 = -225.763381042620 +/- 5.200200687931195E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -852.832987262715
|
|
|
|
|
Vee = 238.784093008721
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 225.056746251884
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.3383 -225.81976691
|
|
|
|
|
-0.3991 -225.82862934
|
|
|
|
|
-0.4594 -225.82831758
|
|
|
|
|
-0.5123 -225.82954954
|
|
|
|
|
-0.5583 -225.83036272
|
|
|
|
|
-0.5969 -225.83150835
|
|
|
|
|
-0.6281 -225.83310538
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 74122
|
|
|
|
|
* Number of unique alpha determinants 74124
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.006084 GB ] [ VIRT MEM : 19.081776 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 6037.678210 s ] [ CPU TIME: 428305.203707 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) 1.167766500264406
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -225.4877996187 0.020910 0.131E-01
|
|
|
|
|
2 -225.5550565739 0.012998 0.635E-03
|
|
|
|
|
3 -225.5555602481 0.012633 0.286E-04
|
|
|
|
|
4 -225.5556165831 0.012622 0.644E-06
|
|
|
|
|
5 -225.5556181032 0.012612 0.259E-07
|
|
|
|
|
6 -225.5556181613 0.012608 0.102E-08
|
|
|
|
|
7 -225.5556181637 0.012608 0.399E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.500477 GB ] [ VIRT MEM : 19.824455 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 6473.973206 s ] [ CPU TIME: 459044.177685 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.973137 GB ] [ VIRT MEM : 19.090557 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 6474.039682 s ] [ CPU TIME: 459048.952670 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -225.5556181637091
|
|
|
|
|
* S^2 of state 1 0.1260768926699831E-01
|
|
|
|
|
* Saved determinants 655360
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.857491 GB ] [ VIRT MEM : 18.970417 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 6486.298835 s ] [ CPU TIME: 459263.888233 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 655358
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.857491 GB ] [ VIRT MEM : 18.970417 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 6486.300765 s ] [ CPU TIME: 459264.023197 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 655358
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 66
|
|
|
|
|
* PT2 Energy denominator -225.5556181637091
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.013271 GB ] [ VIRT MEM : 19.127655 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 6486.657181 s ] [ CPU TIME: 459288.910154 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 655358
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.013271 GB ] [ VIRT MEM : 19.127655 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 6486.659065 s ] [ CPU TIME: 459289.042080 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 655358
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 66
|
|
|
|
|
* Number of tasks 1593791
|
|
|
|
|
* Number of fragmented tasks 103819
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 12.78708426900208
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -225.7778042774 0.418E-02 1.5980678636 0.0359037999 931.8616
|
|
|
|
|
5 -225.7807044829 0.287E-02 1.6195614709 0.0364014383 1051.6714
|
|
|
|
|
8 -225.7812825200 0.194E-02 1.6325360655 0.0364106956 1697.7625
|
|
|
|
|
17 -225.7797602510 0.124E-02 1.6229554877 0.0361579523 1806.2976
|
|
|
|
|
19 -225.7800203337 0.117E-02 1.6244675971 0.0362143901 1867.1857
|
|
|
|
|
20 -225.7799286776 0.112E-02 1.6237091638 0.0361981698 1879.7146
|
|
|
|
|
21 -225.7802730585 0.112E-02 1.6267187878 0.0362447232 2254.4546
|
|
|
|
|
24 -225.7798408509 0.108E-02 1.6246278066 0.0361737361 2395.7266
|
|
|
|
|
28 -225.7805539497 0.950E-03 1.6296819640 0.0362950071 2504.7597
|
|
|
|
|
29 -225.7805261564 0.917E-03 1.6289420835 0.0362953227 2512.6557
|
|
|
|
|
30 -225.7807582602 0.916E-03 1.6299820949 0.0363484435 2620.0850
|
|
|
|
|
32 -225.7807468253 0.870E-03 1.6298352221 0.0363397187 2645.2957
|
|
|
|
|
33 -225.7806838912 0.846E-03 1.6290261655 0.0363348365 2752.6126
|
|
|
|
|
35 -225.7806633001 0.812E-03 1.6286523468 0.0363300122 2880.8456
|
|
|
|
|
36 -225.7805899666 0.792E-03 1.6285493015 0.0363096493 3013.5094
|
|
|
|
|
38 -225.7804466570 0.758E-03 1.6272697796 0.0362911824 3114.5099
|
|
|
|
|
40 -225.7804618270 0.732E-03 1.6282610588 0.0362826462 3216.3007
|
|
|
|
|
41 -225.7805567596 0.720E-03 1.6290936006 0.0362995291 3282.7632
|
|
|
|
|
42 -225.7805193813 0.704E-03 1.6287024832 0.0362946001 3600.6314
|
|
|
|
|
43 -225.7804383229 0.692E-03 1.6280727328 0.0362794301 3706.2508
|
|
|
|
|
48 -225.7805689670 0.637E-03 1.6291239054 0.0363125340 4199.9676
|
|
|
|
|
58 -225.7806879539 0.579E-03 1.6301067396 0.0363236982 4202.0826
|
|
|
|
|
59 -225.7807197243 0.570E-03 1.6302803717 0.0363300619 4226.8476
|
|
|
|
|
60 -225.7806376123 0.566E-03 1.6293365655 0.0363253613 4266.5016
|
|
|
|
|
62 -225.7805569726 0.553E-03 1.6287141248 0.0363136081 4319.6086
|
|
|
|
|
63 -225.7805839209 0.519E-03 1.6287914668 0.0363155000 4359.9488
|
|
|
|
|
65 -225.7804444898 0.513E-03 1.6277456513 0.0362962387 4363.2997
|
|
|
|
|
67 -225.7805512421 0.504E-03 1.6283577843 0.0363164065 4556.6186
|
|
|
|
|
68 -225.7806198154 0.501E-03 1.6285888495 0.0363330325 4570.5719
|
|
|
|
|
69 -225.7806372182 0.494E-03 1.6289629197 0.0363324704 4655.4766
|
|
|
|
|
71 -225.7806598902 0.481E-03 1.6288819040 0.0363416188 4766.9587
|
|
|
|
|
73 -225.7805260968 0.480E-03 1.6281983958 0.0363152991 4951.3847
|
|
|
|
|
76 -225.7803847258 0.471E-03 1.6266727769 0.0363041203 4964.6056
|
|
|
|
|
77 -225.7802839419 0.475E-03 1.6260102861 0.0362858064 5028.2118
|
|
|
|
|
78 -225.7803524990 0.474E-03 1.6264604571 0.0362974407 5038.2248
|
|
|
|
|
79 -225.7802184581 0.487E-03 1.6251505909 0.0362839525 5083.4356
|
|
|
|
|
80 -225.7802030281 0.481E-03 1.6253169334 0.0362747694 5179.1366
|
|
|
|
|
81 -225.7801934550 0.475E-03 1.6254494728 0.0362687824 5267.8313
|
|
|
|
|
82 -225.7801945567 0.469E-03 1.6256840181 0.0362666432 5424.1806
|
|
|
|
|
84 -225.7802049164 0.470E-03 1.6254519962 0.0362762746 5452.5508
|
|
|
|
|
85 -225.7802954690 0.473E-03 1.6262666102 0.0362856329 5548.7766
|
|
|
|
|
86 -225.7803203325 0.468E-03 1.6264949088 0.0362877489 5847.0894
|
|
|
|
|
93 -225.7803439669 0.418E-03 1.6264098173 0.0362946071 5950.1167
|
|
|
|
|
94 -225.7804113014 0.419E-03 1.6267791207 0.0363086163 5956.4491
|
|
|
|
|
96 -225.7804124394 0.414E-03 1.6266340450 0.0363107377 6040.8046
|
|
|
|
|
97 -225.7804300986 0.411E-03 1.6267674266 0.0363133403 6163.0176
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.560425 GB ] [ VIRT MEM : 15.922138 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 12788.877915 s ] [ CPU TIME: 911336.673492 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 655358
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.560425 GB ] [ VIRT MEM : 15.922138 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 12788.879805 s ] [ CPU TIME: 911336.809475 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 0.7528644752234588
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 655360
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -225.55561816
|
|
|
|
|
# PT2 -0.22480411 0.00039485
|
|
|
|
|
# rPT2 -0.21692694 0.00038102
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.78042227 0.00039485
|
|
|
|
|
# E+rPT2 -225.77254511 0.00038102
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 655360
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 1.260768926699831E-002
|
|
|
|
|
E = -225.555618163709
|
|
|
|
|
Variance = 1.62663383792052
|
|
|
|
|
PT norm = 0.190558484981712
|
|
|
|
|
PT2 = -0.224804110740941
|
|
|
|
|
rPT2 = -0.216926943261328
|
|
|
|
|
E+PT2 = -225.780422274450 +/- 3.948536473246849E-004
|
|
|
|
|
E+rPT2 = -225.772545106970 +/- 3.810179203014517E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -853.029327678811
|
|
|
|
|
Vee = 238.794544236560
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 225.174815557478
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.2756 -225.80643659
|
|
|
|
|
-0.3383 -225.81242294
|
|
|
|
|
-0.3991 -225.81951256
|
|
|
|
|
-0.4594 -225.82165402
|
|
|
|
|
-0.5123 -225.82372976
|
|
|
|
|
-0.5583 -225.82515444
|
|
|
|
|
-0.5969 -225.82656325
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 153699
|
|
|
|
|
* Number of unique alpha determinants 153714
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.791058 GB ] [ VIRT MEM : 16.167362 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 13050.955931 s ] [ CPU TIME: 929451.204857 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) 2.357419144362211
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -225.5556182055 0.012608 0.852E-02
|
|
|
|
|
2 -225.6074502765 0.005791 0.357E-03
|
|
|
|
|
3 -225.6077759043 0.005660 0.219E-04
|
|
|
|
|
4 -225.6078180071 0.005652 0.523E-06
|
|
|
|
|
5 -225.6078192715 0.005649 0.209E-07
|
|
|
|
|
6 -225.6078193201 0.005648 0.883E-09
|
|
|
|
|
7 -225.6078193222 0.005648 0.351E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.996540 GB ] [ VIRT MEM : 17.782135 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 14844.474398 s ] [ CPU TIME: 1053168.795296 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.942028 GB ] [ VIRT MEM : 16.315815 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 14844.616134 s ] [ CPU TIME: 1053175.598934 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -225.6078193221949
|
|
|
|
|
* S^2 of state 1 0.5647967247259337E-02
|
|
|
|
|
* Saved determinants 1310720
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.712391 GB ] [ VIRT MEM : 16.083382 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 14869.164098 s ] [ CPU TIME: 1053564.909726 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1310720
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 12.712391 GB ] [ VIRT MEM : 16.083382 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 14869.167362 s ] [ CPU TIME: 1053565.144461 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1310720
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 132
|
|
|
|
|
* PT2 Energy denominator -225.6078193221949
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.062927 GB ] [ VIRT MEM : 16.436909 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 14870.022340 s ] [ CPU TIME: 1053616.405918 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1310720
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.062927 GB ] [ VIRT MEM : 16.436909 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 14870.025564 s ] [ CPU TIME: 1053616.637821 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1310720
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 132
|
|
|
|
|
* Number of tasks 3188239
|
|
|
|
|
* Number of fragmented tasks 136339
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 25.55140119194984
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -225.7888862952 0.392E-02 1.3717175722 0.0281189576 1492.8678
|
|
|
|
|
4 -225.7867793982 0.350E-02 1.3457798165 0.0279705144 1537.9419
|
|
|
|
|
5 -225.7847461048 0.344E-02 1.3316631777 0.0276479706 1723.6259
|
|
|
|
|
7 -225.7846868219 0.232E-02 1.3348025712 0.0275447889 1840.6469
|
|
|
|
|
8 -225.7840861055 0.209E-02 1.3264306956 0.0274990437 2171.0729
|
|
|
|
|
10 -225.7836049517 0.185E-02 1.3254012476 0.0273332500 2514.5730
|
|
|
|
|
12 -225.7837760053 0.152E-02 1.3278831416 0.0273272543 2667.4491
|
|
|
|
|
14 -225.7835987350 0.130E-02 1.3240444126 0.0273571543 3044.1534
|
|
|
|
|
15 -225.7831730443 0.129E-02 1.3218011398 0.0272610128 3101.3859
|
|
|
|
|
18 -225.7837195868 0.143E-02 1.3245850546 0.0273500700 3320.3900
|
|
|
|
|
19 -225.7834363103 0.139E-02 1.3213973124 0.0273257445 4679.5681
|
|
|
|
|
28 -225.7837862617 0.122E-02 1.3198223538 0.0274486797 5231.8689
|
|
|
|
|
29 -225.7838846406 0.118E-02 1.3211353789 0.0274534798 5828.0878
|
|
|
|
|
30 -225.7840068992 0.115E-02 1.3224043638 0.0274586934 6098.4530
|
|
|
|
|
39 -225.7841020925 0.978E-03 1.3201408321 0.0275379115 6396.0710
|
|
|
|
|
42 -225.7844383908 0.978E-03 1.3234795411 0.0275742372 7027.9541
|
|
|
|
|
48 -225.7840259622 0.885E-03 1.3207910393 0.0274861241 7364.6190
|
|
|
|
|
50 -225.7840254765 0.875E-03 1.3208727515 0.0274805557 8377.5580
|
|
|
|
|
58 -225.7844783124 0.804E-03 1.3251434555 0.0275374612 9454.1760
|
|
|
|
|
63 -225.7843924544 0.756E-03 1.3242787245 0.0275292922 9611.5850
|
|
|
|
|
68 -225.7842448798 0.713E-03 1.3236625982 0.0274966769 9713.4109
|
|
|
|
|
69 -225.7842626820 0.703E-03 1.3238669611 0.0274996822 10724.0329
|
|
|
|
|
78 -225.7847345357 0.607E-03 1.3269576169 0.0275790419 10976.2799
|
|
|
|
|
86 -225.7847823230 0.564E-03 1.3272321330 0.0275875733 10981.0971
|
|
|
|
|
87 -225.7847544826 0.558E-03 1.3269155152 0.0275858632 11080.2422
|
|
|
|
|
89 -225.7846329295 0.554E-03 1.3257383678 0.0275704682 11187.2620
|
|
|
|
|
91 -225.7845784862 0.548E-03 1.3249661245 0.0275689661 11380.0790
|
|
|
|
|
92 -225.7846626384 0.549E-03 1.3255284780 0.0275823528 11574.0450
|
|
|
|
|
93 -225.7847439922 0.549E-03 1.3258452039 0.0275984908 12290.9470
|
|
|
|
|
98 -225.7849075337 0.523E-03 1.3275142128 0.0276177549 12789.9348
|
|
|
|
|
110 -225.7851140768 0.482E-03 1.3285032680 0.0276597786 13228.9463
|
|
|
|
|
113 -225.7851262760 0.470E-03 1.3288793703 0.0276608643 13506.6164
|
|
|
|
|
115 -225.7851716954 0.464E-03 1.3288762194 0.0276724049 13549.6451
|
|
|
|
|
118 -225.7851524713 0.446E-03 1.3290229098 0.0276638497 13611.2662
|
|
|
|
|
120 -225.7851397625 0.439E-03 1.3289624334 0.0276628405 13803.0942
|
|
|
|
|
122 -225.7852013340 0.434E-03 1.3289037653 0.0276825579 13927.9440
|
|
|
|
|
123 -225.7851813256 0.431E-03 1.3288888754 0.0276770789 14092.5359
|
|
|
|
|
124 -225.7851600273 0.428E-03 1.3288119833 0.0276721677 14247.6550
|
|
|
|
|
125 -225.7852254231 0.430E-03 1.3295245455 0.0276775561 15009.4497
|
|
|
|
|
126 -225.7852076800 0.427E-03 1.3296566148 0.0276693670 15469.9372
|
|
|
|
|
137 -225.7853553640 0.415E-03 1.3306738353 0.0276936362 15649.4500
|
|
|
|
|
142 -225.7853341679 0.406E-03 1.3305515277 0.0276886399 15882.8289
|
|
|
|
|
143 -225.7853379262 0.398E-03 1.3304290454 0.0276921991 15972.3430
|
|
|
|
|
145 -225.7852864644 0.397E-03 1.3301727059 0.0276793762 15981.4342
|
|
|
|
|
146 -225.7852727074 0.395E-03 1.3300221007 0.0276781855 16090.7762
|
|
|
|
|
147 -225.7852877552 0.392E-03 1.3300028349 0.0276821441 16266.5430
|
|
|
|
|
148 -225.7853142484 0.390E-03 1.3301786051 0.0276868838 16544.8572
|
|
|
|
|
151 -225.7853421445 0.383E-03 1.3305847922 0.0276877992 17189.2801
|
|
|
|
|
157 -225.7852865963 0.373E-03 1.3300045341 0.0276799050 17196.4831
|
|
|
|
|
158 -225.7852802030 0.371E-03 1.3298928282 0.0276801755 17227.3510
|
|
|
|
|
159 -225.7852110541 0.375E-03 1.3294145365 0.0276691232 17462.1632
|
|
|
|
|
160 -225.7851890144 0.374E-03 1.3293113941 0.0276656845 17997.4690
|
|
|
|
|
165 -225.7850992905 0.369E-03 1.3285492727 0.0276547175 19096.1188
|
|
|
|
|
181 -225.7850412901 0.341E-03 1.3275270850 0.0276559137 19146.3202
|
|
|
|
|
182 -225.7850870240 0.342E-03 1.3280125528 0.0276602837 19485.5945
|
|
|
|
|
186 -225.7850963051 0.339E-03 1.3280788719 0.0276624979 19501.7263
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.488407 GB ] [ VIRT MEM : 16.695782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 34381.040771 s ] [ CPU TIME: 2453421.365914 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 1310720
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.488407 GB ] [ VIRT MEM : 16.695782 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 34381.060651 s ] [ CPU TIME: 2453422.777977 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 1310720
|
|
|
|
|
* 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 0.8051988553701166
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 1310720
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -225.60781932
|
|
|
|
|
# PT2 -0.17727698 0.00033867
|
|
|
|
|
# rPT2 -0.17250506 0.00032955
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.78509631 0.00033867
|
|
|
|
|
# E+rPT2 -225.78032438 0.00032955
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 1310720
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 5.647967247259337E-003
|
|
|
|
|
E = -225.607819322195
|
|
|
|
|
Variance = 1.32807887186787
|
|
|
|
|
PT norm = 0.166320467518718
|
|
|
|
|
PT2 = -0.177276982870926
|
|
|
|
|
rPT2 = -0.172505061954181
|
|
|
|
|
E+PT2 = -225.785096305066 +/- 3.386663172012683E-004
|
|
|
|
|
E+rPT2 = -225.780324384149 +/- 3.295501372173917E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -853.199326557628
|
|
|
|
|
Vee = 238.813743326591
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 225.273414187778
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.2169 -225.81053393
|
|
|
|
|
-0.2756 -225.80842673
|
|
|
|
|
-0.3383 -225.81122975
|
|
|
|
|
-0.3991 -225.81604166
|
|
|
|
|
-0.4594 -225.81819536
|
|
|
|
|
-0.5123 -225.82019127
|
|
|
|
|
-0.5583 -225.82165525
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 347998
|
|
|
|
|
* Number of unique alpha determinants 347990
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.147438 GB ] [ VIRT MEM : 17.475819 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 35541.501604 s ] [ CPU TIME: 2531512.619706 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) 4.878089603036642
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -225.6078193550 0.005648 0.411E-02
|
|
|
|
|
2 -225.6361354773 0.001383 0.102E-03
|
|
|
|
|
3 -225.6362665449 0.001352 0.130E-04
|
|
|
|
|
4 -225.6362843426 0.001352 0.465E-06
|
|
|
|
|
5 -225.6362853629 0.001358 0.240E-07
|
|
|
|
|
6 -225.6362854138 0.001358 0.916E-09
|
|
|
|
|
7 -225.6362854159 0.001358 0.378E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.934105 GB ] [ VIRT MEM : 21.079411 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 43693.004335 s ] [ CPU TIME: 3080700.505924 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.824913 GB ] [ VIRT MEM : 18.148247 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 43693.242677 s ] [ CPU TIME: 3080706.833869 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -225.6362854158591
|
|
|
|
|
* S^2 of state 1 0.1358346564631423E-02
|
|
|
|
|
* Saved determinants 2621440
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.605293 GB ] [ VIRT MEM : 16.913090 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 43742.412885 s ] [ CPU TIME: 3081435.056027 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 2621435
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.605293 GB ] [ VIRT MEM : 16.913090 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 43742.418981 s ] [ CPU TIME: 3081435.494047 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 2621435
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 263
|
|
|
|
|
* PT2 Energy denominator -225.6362854158591
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.280048 GB ] [ VIRT MEM : 17.590164 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 43744.258376 s ] [ CPU TIME: 3081518.020206 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 2621435
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.280048 GB ] [ VIRT MEM : 17.590164 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 43744.264124 s ] [ CPU TIME: 3081518.025882 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 2621435
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 263
|
|
|
|
|
* Number of tasks 6104059
|
|
|
|
|
* Number of fragmented tasks 156807
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 51.07999801803381
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -225.7829025257 0.310E-02 1.1109880510 0.0227078615 3954.4781
|
|
|
|
|
5 -225.7864335349 0.280E-02 1.1413404546 0.0231855840 4927.7458
|
|
|
|
|
8 -225.7891904844 0.250E-02 1.1588886710 0.0236600659 5127.5670
|
|
|
|
|
10 -225.7883274834 0.201E-02 1.1487479191 0.0235654428 5339.5749
|
|
|
|
|
11 -225.7876982637 0.192E-02 1.1411051575 0.0235098510 5456.8767
|
|
|
|
|
12 -225.7880580128 0.179E-02 1.1473706443 0.0234954353 6925.5029
|
|
|
|
|
16 -225.7879844760 0.152E-02 1.1463417638 0.0234875458 7470.6946
|
|
|
|
|
18 -225.7878476651 0.137E-02 1.1457657243 0.0234800793 7492.5269
|
|
|
|
|
19 -225.7872598678 0.142E-02 1.1415092786 0.0234008941 7987.8191
|
|
|
|
|
20 -225.7872113075 0.135E-02 1.1428731157 0.0233624121 8180.4513
|
|
|
|
|
22 -225.7872145856 0.123E-02 1.1423918165 0.0233727863 9453.5469
|
|
|
|
|
25 -225.7867889819 0.115E-02 1.1377340271 0.0233343066 9469.8107
|
|
|
|
|
26 -225.7867173364 0.110E-02 1.1373309565 0.0233221982 9866.0430
|
|
|
|
|
27 -225.7864238276 0.110E-02 1.1343676256 0.0232892528 9883.7019
|
|
|
|
|
28 -225.7865624613 0.107E-02 1.1361428188 0.0232992959 10479.1459
|
|
|
|
|
29 -225.7863361483 0.106E-02 1.1342995223 0.0232688620 10729.3200
|
|
|
|
|
30 -225.7863584420 0.102E-02 1.1344012106 0.0232770026 10869.4380
|
|
|
|
|
31 -225.7861047901 0.102E-02 1.1322619657 0.0232437116 11336.9989
|
|
|
|
|
32 -225.7861270669 0.989E-03 1.1319696096 0.0232523184 11575.6769
|
|
|
|
|
33 -225.7860622808 0.100E-02 1.1306553570 0.0232628782 12535.8286
|
|
|
|
|
37 -225.7862331742 0.923E-03 1.1336832096 0.0232607034 12740.5129
|
|
|
|
|
38 -225.7862415680 0.898E-03 1.1337996786 0.0232570348 13193.4959
|
|
|
|
|
40 -225.7864773026 0.868E-03 1.1356911494 0.0232912170 14067.7918
|
|
|
|
|
42 -225.7863952798 0.828E-03 1.1349216385 0.0232794192 14075.8301
|
|
|
|
|
43 -225.7864662621 0.812E-03 1.1360233134 0.0232804197 16026.5349
|
|
|
|
|
48 -225.7866654564 0.769E-03 1.1367215169 0.0233157852 16068.6998
|
|
|
|
|
50 -225.7866939824 0.780E-03 1.1364122922 0.0233373630 16407.9079
|
|
|
|
|
51 -225.7867559811 0.767E-03 1.1368055117 0.0233466083 16646.5228
|
|
|
|
|
52 -225.7865376592 0.783E-03 1.1347070928 0.0233225450 16756.0919
|
|
|
|
|
53 -225.7866331095 0.774E-03 1.1353124561 0.0233404092 17050.0910
|
|
|
|
|
54 -225.7865246903 0.768E-03 1.1345266975 0.0233237780 17205.2899
|
|
|
|
|
55 -225.7865302651 0.753E-03 1.1348028427 0.0233172362 17575.7530
|
|
|
|
|
56 -225.7866626966 0.752E-03 1.1359497434 0.0233362413 17814.1936
|
|
|
|
|
58 -225.7866472453 0.742E-03 1.1352614825 0.0233396215 18409.4081
|
|
|
|
|
61 -225.7867185640 0.707E-03 1.1356390409 0.0233538457 18685.1036
|
|
|
|
|
62 -225.7866639056 0.698E-03 1.1353585143 0.0233445570 19007.8879
|
|
|
|
|
63 -225.7866977526 0.688E-03 1.1356171518 0.0233495237 19496.4279
|
|
|
|
|
65 -225.7867356972 0.667E-03 1.1361718908 0.0233516432 19996.9595
|
|
|
|
|
67 -225.7868809735 0.655E-03 1.1370498990 0.0233787751 21232.9687
|
|
|
|
|
73 -225.7870449182 0.621E-03 1.1393708560 0.0233860513 21742.2229
|
|
|
|
|
76 -225.7871471066 0.599E-03 1.1401277028 0.0233989150 21744.4801
|
|
|
|
|
77 -225.7871666824 0.592E-03 1.1402983135 0.0234009816 22257.0799
|
|
|
|
|
78 -225.7871736619 0.584E-03 1.1401466047 0.0234055812 22606.8129
|
|
|
|
|
80 -225.7870749946 0.554E-03 1.1396418618 0.0233883906 23000.8541
|
|
|
|
|
81 -225.7869861448 0.555E-03 1.1390937973 0.0233703754 24296.7179
|
|
|
|
|
85 -225.7870158921 0.530E-03 1.1389201965 0.0233814611 25264.0155
|
|
|
|
|
89 -225.7870222627 0.522E-03 1.1389590645 0.0233814684 25546.4579
|
|
|
|
|
92 -225.7868899793 0.511E-03 1.1382941696 0.0233554879 25650.6999
|
|
|
|
|
95 -225.7869407809 0.498E-03 1.1390590144 0.0233611305 25834.3909
|
|
|
|
|
96 -225.7868737950 0.498E-03 1.1382181268 0.0233569287 26514.5679
|
|
|
|
|
97 -225.7868497211 0.493E-03 1.1376432444 0.0233582825 26618.7929
|
|
|
|
|
98 -225.7868086006 0.490E-03 1.1370785638 0.0233548063 27004.0771
|
|
|
|
|
100 -225.7868587154 0.457E-03 1.1380763142 0.0233485969 27162.2029
|
|
|
|
|
101 -225.7868817686 0.453E-03 1.1384133915 0.0233498210 29343.5567
|
|
|
|
|
109 -225.7869200301 0.425E-03 1.1378530084 0.0233696206 30386.8520
|
|
|
|
|
117 -225.7869290930 0.402E-03 1.1379547576 0.0233664435 32481.6058
|
|
|
|
|
119 -225.7869468247 0.399E-03 1.1381167859 0.0233675613 32698.9643
|
|
|
|
|
125 -225.7870587499 0.388E-03 1.1396975427 0.0233735880 33388.5348
|
|
|
|
|
133 -225.7872000037 0.372E-03 1.1402478376 0.0234012120 33742.2099
|
|
|
|
|
135 -225.7871868794 0.367E-03 1.1402032705 0.0233979442 33978.5807
|
|
|
|
|
136 -225.7872166098 0.365E-03 1.1402574471 0.0234053886 34313.7860
|
|
|
|
|
137 -225.7872203138 0.362E-03 1.1404618479 0.0234037598 37317.8140
|
|
|
|
|
145 -225.7872419385 0.356E-03 1.1408053823 0.0234036180 37697.2140
|
|
|
|
|
149 -225.7872424451 0.348E-03 1.1405545163 0.0234064017 37823.2878
|
|
|
|
|
152 -225.7873610196 0.344E-03 1.1412812618 0.0234261734 39401.9352
|
|
|
|
|
157 -225.7872860488 0.344E-03 1.1406937717 0.0234138576 40286.5099
|
|
|
|
|
159 -225.7871908366 0.346E-03 1.1396084862 0.0234051933 41297.5522
|
|
|
|
|
170 -225.7871780927 0.345E-03 1.1395416853 0.0234036883 41587.6510
|
|
|
|
|
171 -225.7871680609 0.343E-03 1.1394583802 0.0234027374 42571.7759
|
|
|
|
|
174 -225.7871136121 0.338E-03 1.1390114299 0.0233946733 42917.2559
|
|
|
|
|
179 -225.7870390874 0.323E-03 1.1385301358 0.0233799763 44658.7266
|
|
|
|
|
189 -225.7870775437 0.311E-03 1.1383290075 0.0233917800 44939.3221
|
|
|
|
|
190 -225.7870318428 0.312E-03 1.1379375611 0.0233862809 45065.3770
|
|
|
|
|
192 -225.7870052695 0.310E-03 1.1377513085 0.0233814225 45076.6759
|
|
|
|
|
193 -225.7870302102 0.309E-03 1.1378173116 0.0233869065 45672.3606
|
|
|
|
|
194 -225.7869957362 0.310E-03 1.1375816737 0.0233807222 45856.5651
|
|
|
|
|
195 -225.7870082208 0.308E-03 1.1376920377 0.0233823707 45912.8489
|
|
|
|
|
197 -225.7870080059 0.305E-03 1.1375910559 0.0233840042 47532.8399
|
|
|
|
|
205 -225.7870795473 0.291E-03 1.1384112602 0.0233885641 48059.8558
|
|
|
|
|
206 -225.7870694549 0.290E-03 1.1383453570 0.0233867252 48080.6350
|
|
|
|
|
208 -225.7870531631 0.287E-03 1.1385118685 0.0233803188 48240.4549
|
|
|
|
|
213 -225.7870644746 0.281E-03 1.1383358779 0.0233864773 48653.8593
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.801929 GB ] [ VIRT MEM : 18.151520 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 92416.465204 s ] [ CPU TIME: 6565114.136250 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 2621435
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.801929 GB ] [ VIRT MEM : 18.151520 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 92416.471397 s ] [ CPU TIME: 6565114.141974 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 2621435
|
|
|
|
|
* 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 0.8342405441933214
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 2621440
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -225.63628542
|
|
|
|
|
# PT2 -0.15077906 0.00028092
|
|
|
|
|
# rPT2 -0.14733345 0.00027450
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.78706447 0.00028092
|
|
|
|
|
# E+rPT2 -225.78361886 0.00027450
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 2621440
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 1.358346564631423E-003
|
|
|
|
|
E = -225.636285415859
|
|
|
|
|
Variance = 1.13833587793073
|
|
|
|
|
PT norm = 0.152926378694488
|
|
|
|
|
PT2 = -0.150779058743803
|
|
|
|
|
rPT2 = -0.147333448397240
|
|
|
|
|
E+PT2 = -225.787064474603 +/- 2.809221382940737E-004
|
|
|
|
|
E+rPT2 = -225.783618864256 +/- 2.745024919960472E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -853.297497898367
|
|
|
|
|
Vee = 238.825608110899
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 225.331254650545
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1725 -225.80290198
|
|
|
|
|
-0.2169 -225.80762823
|
|
|
|
|
-0.2756 -225.80748525
|
|
|
|
|
-0.3383 -225.80978977
|
|
|
|
|
-0.3991 -225.81366312
|
|
|
|
|
-0.4594 -225.81570691
|
|
|
|
|
-0.5123 -225.81757574
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 708882
|
|
|
|
|
* Number of unique alpha determinants 695600
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 17.336609 GB ] [ VIRT MEM : 21.054424 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 96017.605899 s ] [ CPU TIME: 6800923.617658 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) 9.807945977896452
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -225.6362854183 0.001358 0.115E-02
|
2020-11-03 10:20:46 +01:00
|
|
|
2 -225.6431548438 0.001440 0.811E-04
|
|
|
|
|
3 -225.6432589465 0.001461 0.931E-05
|
|
|
|
|
4 -225.6432801721 0.001517 0.278E-05
|
|
|
|
|
5 -225.6432843223 0.001529 0.136E-06
|
|
|
|
|
6 -225.6432845704 0.001528 0.833E-08
|
|
|
|
|
7 -225.6432845922 0.001526 0.405E-09
|
|
|
|
|
8 -225.6432845932 0.001526 0.220E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 22.301079 GB ] [ VIRT MEM : 27.428501 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 125034.424143 s ] [ CPU TIME: 8702247.647536 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 17.691833 GB ] [ VIRT MEM : 21.410908 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 125034.937174 s ] [ CPU TIME: 8702254.250004 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -225.6432845931686
|
|
|
|
|
* S^2 of state 1 0.1526496152807629E-02
|
|
|
|
|
* Saved determinants 5242880
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.012989 GB ] [ VIRT MEM : 19.488235 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 125134.065439 s ] [ CPU TIME: 8703653.943516 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5242848
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.012989 GB ] [ VIRT MEM : 19.488235 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 125134.077690 s ] [ CPU TIME: 8703654.823595 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5242848
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 525
|
|
|
|
|
* PT2 Energy denominator -225.6432845931686
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 17.526997 GB ] [ VIRT MEM : 21.004673 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 125138.705289 s ] [ CPU TIME: 8703839.575913 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5242848
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 17.526997 GB ] [ VIRT MEM : 21.004673 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 125138.717052 s ] [ CPU TIME: 8703839.587593 s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5242848
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 525
|
|
|
|
|
* Number of tasks 10890421
|
|
|
|
|
* Number of fragmented tasks 161314
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 102.1371912097931
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -225.7836246145 0.119E-02 1.0588117933 0.0217142488 5576.1026
|
|
|
|
|
4 -225.7849192352 0.163E-02 1.0689374579 0.0219128426 6976.6515
|
|
|
|
|
6 -225.7863210348 0.141E-02 1.0847918155 0.0220233539 7714.7219
|
|
|
|
|
8 -225.7857721971 0.130E-02 1.0784875710 0.0219348918 8377.3726
|
|
|
|
|
9 -225.7855406963 0.119E-02 1.0788015588 0.0218960908 10774.7698
|
|
|
|
|
10 -225.7851565963 0.113E-02 1.0765942107 0.0218241867 11924.5325
|
|
|
|
|
13 -225.7851151773 0.104E-02 1.0821389961 0.0217827551 13752.5857
|
|
|
|
|
18 -225.7847799547 0.934E-03 1.0782113373 0.0217838431 18036.1224
|
|
|
|
|
23 -225.7851776758 0.819E-03 1.0812363723 0.0218296662 18043.7006
|
|
|
|
|
25 -225.7855030060 0.786E-03 1.0813619853 0.0219099481 18273.3326
|
|
|
|
|
26 -225.7856324300 0.766E-03 1.0824444273 0.0219237350 19384.5336
|
|
|
|
|
27 -225.7857172526 0.741E-03 1.0822394587 0.0219473398 19610.0935
|
|
|
|
|
28 -225.7855794969 0.728E-03 1.0813748142 0.0219233502 21370.6129
|
|
|
|
|
30 -225.7856775377 0.739E-03 1.0807076308 0.0219619695 22063.3315
|
|
|
|
|
31 -225.7857397542 0.717E-03 1.0811482827 0.0219689678 22281.0560
|
|
|
|
|
32 -225.7857929264 0.696E-03 1.0814702815 0.0219750748 23259.4035
|
|
|
|
|
33 -225.7858285463 0.675E-03 1.0819676848 0.0219730736 23289.1166
|
|
|
|
|
34 -225.7858302130 0.655E-03 1.0831721509 0.0219553836 24047.4471
|
|
|
|
|
35 -225.7859779994 0.653E-03 1.0831162851 0.0219947824 24863.5627
|
|
|
|
|
36 -225.7860631470 0.640E-03 1.0838773988 0.0220098877 25444.3416
|
|
|
|
|
37 -225.7858886761 0.647E-03 1.0825851694 0.0219791442 26940.4744
|
|
|
|
|
38 -225.7858869370 0.630E-03 1.0822035534 0.0219842611 28329.4285
|
|
|
|
|
42 -225.7863179862 0.613E-03 1.0873244349 0.0220210915 28507.5283
|
|
|
|
|
43 -225.7862997116 0.598E-03 1.0868103523 0.0220248876 29831.9026
|
|
|
|
|
45 -225.7861726401 0.580E-03 1.0864292913 0.0219902302 29986.8386
|
|
|
|
|
46 -225.7859965201 0.595E-03 1.0854356439 0.0219632591 30293.4590
|
|
|
|
|
47 -225.7860565625 0.585E-03 1.0857395383 0.0219750512 30858.3504
|
|
|
|
|
48 -225.7862399211 0.555E-03 1.0872309125 0.0220006559 31392.3386
|
|
|
|
|
49 -225.7862388767 0.544E-03 1.0869340062 0.0220024969 32346.3886
|
|
|
|
|
50 -225.7861535361 0.539E-03 1.0859533251 0.0219958632 32503.3536
|
|
|
|
|
51 -225.7862637769 0.540E-03 1.0868769715 0.0220079288 33567.7616
|
|
|
|
|
52 -225.7861917156 0.535E-03 1.0863815902 0.0219941544 33840.0209
|
|
|
|
|
53 -225.7861154659 0.530E-03 1.0856795611 0.0219860274 34146.2686
|
|
|
|
|
54 -225.7860998824 0.520E-03 1.0851343911 0.0219881915 34863.7145
|
|
|
|
|
55 -225.7862860947 0.544E-03 1.0862341993 0.0220239186 35332.0936
|
|
|
|
|
56 -225.7861865189 0.543E-03 1.0853081119 0.0220133204 35468.9364
|
|
|
|
|
57 -225.7862059768 0.534E-03 1.0847597915 0.0220258259 36090.4126
|
|
|
|
|
58 -225.7861930649 0.525E-03 1.0842250480 0.0220288581 36485.9597
|
|
|
|
|
59 -225.7862418831 0.518E-03 1.0846816287 0.0220320167 39380.3094
|
|
|
|
|
65 -225.7863613675 0.483E-03 1.0855724043 0.0220523441 40047.1335
|
|
|
|
|
68 -225.7865313990 0.483E-03 1.0873103213 0.0220733586 40238.1446
|
|
|
|
|
69 -225.7866093968 0.483E-03 1.0879433548 0.0220844394 41098.4153
|
|
|
|
|
70 -225.7865525268 0.479E-03 1.0875860857 0.0220760311 41270.2236
|
|
|
|
|
71 -225.7865414836 0.472E-03 1.0876185175 0.0220709232 42217.8286
|
|
|
|
|
72 -225.7867012034 0.489E-03 1.0888322760 0.0220960129 42819.8037
|
|
|
|
|
74 -225.7867984209 0.482E-03 1.0891597245 0.0221174211 43376.9695
|
|
|
|
|
76 -225.7868105580 0.472E-03 1.0896651717 0.0221126774 43826.6867
|
|
|
|
|
77 -225.7868070824 0.466E-03 1.0894114028 0.0221154258 44590.6708
|
|
|
|
|
78 -225.7868920686 0.468E-03 1.0908395876 0.0221190754 47471.1644
|
|
|
|
|
83 -225.7868281137 0.454E-03 1.0898771426 0.0221219801 50297.3456
|
|
|
|
|
85 -225.7869221465 0.454E-03 1.0909340287 0.0221314840 50492.7058
|
|
|
|
|
88 -225.7869950751 0.448E-03 1.0913801438 0.0221438948 50703.5125
|
|
|
|
|
91 -225.7870441269 0.435E-03 1.0914370784 0.0221527156 50975.0696
|
|
|
|
|
92 -225.7870230051 0.431E-03 1.0911281814 0.0221522986 51083.1237
|
|
|
|
|
93 -225.7870813751 0.430E-03 1.0914929110 0.0221612829 51772.3895
|
|
|
|
|
94 -225.7871029044 0.426E-03 1.0918756828 0.0221601424 51827.9167
|
|
|
|
|
95 -225.7871514090 0.424E-03 1.0921966115 0.0221673587 56182.6755
|
|
|
|
|
104 -225.7873942485 0.382E-03 1.0941557425 0.0222059270 56212.1032
|
|
|
|
|
105 -225.7874318819 0.380E-03 1.0944897749 0.0222112818 56698.4246
|
|
|
|
|
107 -225.7874625773 0.381E-03 1.0948464624 0.0222145906 58242.6391
|
|
|
|
|
109 -225.7874690247 0.375E-03 1.0949160896 0.0222171272 60199.3114
|
|
|
|
|
114 -225.7876531659 0.375E-03 1.0972083944 0.0222307755 62730.0025
|
|
|
|
|
115 -225.7877126569 0.376E-03 1.0977989927 0.0222377068 63514.1324
|
|
|
|
|
123 -225.7876497471 0.362E-03 1.0967908934 0.0222412593 63641.1936
|
|
|
|
|
124 -225.7875061102 0.357E-03 1.0957227668 0.0222189452 64854.0714
|
|
|
|
|
125 -225.7875429765 0.356E-03 1.0961193571 0.0222232125 68401.7195
|
|
|
|
|
135 -225.7874058454 0.339E-03 1.0946944598 0.0222099045 71221.1445
|
|
|
|
|
142 -225.7874319405 0.328E-03 1.0950523368 0.0222082701 75345.1045
|
|
|
|
|
149 -225.7874930911 0.327E-03 1.0955882681 0.0222126846 76985.4556
|
|
|
|
|
154 -225.7875054189 0.319E-03 1.0956366539 0.0222135041 79181.2596
|
|
|
|
|
160 -225.7874317150 0.314E-03 1.0945905445 0.0222108830 79551.3064
|
|
|
|
|
161 -225.7874299953 0.312E-03 1.0944854227 0.0222122428 79676.6245
|
|
|
|
|
162 -225.7874243663 0.310E-03 1.0944847412 0.0222110588 80221.3486
|
|
|
|
|
163 -225.7874912006 0.315E-03 1.0950772641 0.0222201975 80826.6436
|
|
|
|
|
164 -225.7875165256 0.314E-03 1.0955846755 0.0222189661 83624.6222
|
|
|
|
|
165 -225.7875436182 0.314E-03 1.0957577834 0.0222232208 86216.7729
|
|
|
|
|
177 -225.7877021374 0.302E-03 1.0974117684 0.0222370492 87321.9706
|
|
|
|
|
178 -225.7877027732 0.300E-03 1.0973751201 0.0222374008 87467.7956
|
|
|
|
|
180 -225.7877009401 0.297E-03 1.0970878469 0.0222410875 89014.7952
|
|
|
|
|
184 -225.7877229822 0.294E-03 1.0971568857 0.0222455659 91834.2844
|
|
|
|
|
187 -225.7877266719 0.289E-03 1.0972674801 0.0222441512 92812.6718
|
|
|
|
|
195 -225.7878483372 0.280E-03 1.0982041506 0.0222594992 93142.7555
|
|
|
|
|
196 -225.7878586735 0.279E-03 1.0982308770 0.0222616985 93181.9676
|
|
|
|
|
197 -225.7878575463 0.278E-03 1.0983520337 0.0222593329 96447.9705
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 18.895157 GB ] [ VIRT MEM : 22.380325 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 221620.840997 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 5242848
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 18.895157 GB ] [ VIRT MEM : 22.380325 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 221620.852704 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 5242848
|
|
|
|
|
* 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 0.8410830034898520
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 5242880
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -225.64328459
|
|
|
|
|
# PT2 -0.14457295 0.00027771
|
|
|
|
|
# rPT2 -0.14142493 0.00027166
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.78785755 0.00027771
|
|
|
|
|
# E+rPT2 -225.78470952 0.00027166
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5242880
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 1.526496152807629E-003
|
|
|
|
|
E = -225.643284593169
|
|
|
|
|
Variance = 1.09835203370170
|
|
|
|
|
PT norm = 0.149195619594891
|
|
|
|
|
PT2 = -0.144572953145833
|
|
|
|
|
rPT2 = -0.141424928579335
|
|
|
|
|
E+PT2 = -225.787857546314 +/- 2.777087441298779E-004
|
|
|
|
|
E+rPT2 = -225.784709521748 +/- 2.716617351297213E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -853.319034392655
|
|
|
|
|
Vee = 238.825551612302
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 225.345848466120
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1473 -225.81081524
|
|
|
|
|
-0.1725 -225.80411196
|
|
|
|
|
-0.2169 -225.80738005
|
|
|
|
|
-0.2756 -225.80736065
|
|
|
|
|
-0.3383 -225.80932427
|
|
|
|
|
-0.3991 -225.81265619
|
|
|
|
|
-0.4594 -225.81452168
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
* Number of unique beta determinants 1099100
|
|
|
|
|
* Number of unique alpha determinants 1071064
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 23.840626 GB ] [ VIRT MEM : 28.502472 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 228876.628519 s ] [ CPU TIME: ************** 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) 18.33249400928617
|
|
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
1 -225.6432845968 0.001526 0.884E-03
|
|
|
|
|
2 -225.6472831717 0.002883 0.946E-04
|
|
|
|
|
3 -225.6473892257 0.002960 0.129E-04
|
|
|
|
|
4 -225.6474098043 0.003022 0.145E-05
|
|
|
|
|
5 -225.6474131350 0.003054 0.152E-06
|
|
|
|
|
6 -225.6474134484 0.003053 0.129E-07
|
|
|
|
|
7 -225.6474134811 0.003052 0.148E-08
|
|
|
|
|
8 -225.6474134844 0.003052 0.122E-09
|
|
|
|
|
9 -225.6474134847 0.003052 0.130E-10
|
|
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 33.529392 GB ] [ VIRT MEM : 40.535690 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 293712.568045 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 23.842022 GB ] [ VIRT MEM : 28.502472 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 293713.572995 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Energy of state 1 -225.6474134846838
|
|
|
|
|
* S^2 of state 1 0.3051715035100827E-02
|
|
|
|
|
* Saved determinants 10485760
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 20.701801 GB ] [ VIRT MEM : 24.179825 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 293915.260251 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10485695
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 20.701801 GB ] [ VIRT MEM : 24.179825 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 293915.283263 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10485695
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 638
|
|
|
|
|
* PT2 Energy denominator -225.6474134846838
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 22.287121 GB ] [ VIRT MEM : 25.763145 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 293924.768359 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10485695
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 22.287121 GB ] [ VIRT MEM : 25.763145 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 293924.790329 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10485695
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 638
|
|
|
|
|
* Number of tasks 17050633
|
|
|
|
|
* Number of fragmented tasks 163148
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 202.8302133331075
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
3 -225.7895353935 0.215E-02 1.1044357326 0.0215269916 6369.7251
|
|
|
|
|
4 -225.7891203349 0.151E-02 1.1023051357 0.0213977643 7727.5862
|
|
|
|
|
5 -225.7878418460 0.174E-02 1.0940633740 0.0211601960 8729.3040
|
|
|
|
|
6 -225.7877849884 0.140E-02 1.0889917897 0.0212080410 9789.4891
|
|
|
|
|
7 -225.7889562457 0.170E-02 1.0991527390 0.0213574510 10960.6669
|
|
|
|
|
8 -225.7890746303 0.147E-02 1.0998151653 0.0213568753 12126.9629
|
|
|
|
|
9 -225.7890593886 0.126E-02 1.1017761035 0.0213176813 13136.7680
|
|
|
|
|
10 -225.7886286815 0.121E-02 1.0965133975 0.0212790149 14473.9612
|
|
|
|
|
11 -225.7889651963 0.114E-02 1.0954432000 0.0214025342 14747.6320
|
|
|
|
|
12 -225.7892841656 0.109E-02 1.0947802984 0.0215002916 15912.3339
|
|
|
|
|
13 -225.7893635330 0.100E-02 1.0942131635 0.0215224602 16880.6382
|
|
|
|
|
14 -225.7897670064 0.985E-03 1.0985769877 0.0215760059 18868.1717
|
|
|
|
|
15 -225.7892585678 0.105E-02 1.0928629204 0.0215393664 20758.3799
|
|
|
|
|
16 -225.7890895948 0.997E-03 1.0928316173 0.0214896030 21948.2811
|
|
|
|
|
18 -225.7894172360 0.109E-02 1.0923637470 0.0215716763 22765.4930
|
|
|
|
|
19 -225.7896342637 0.106E-02 1.0957377444 0.0215719258 22915.5812
|
|
|
|
|
20 -225.7894781637 0.101E-02 1.0938474944 0.0215563933 23740.0387
|
|
|
|
|
21 -225.7901463250 0.118E-02 1.0992140242 0.0216477086 24485.0750
|
|
|
|
|
22 -225.7904136485 0.116E-02 1.1028329884 0.0216832349 25492.4629
|
|
|
|
|
23 -225.7904123119 0.110E-02 1.1028274100 0.0216839903 26126.8155
|
|
|
|
|
24 -225.7901456376 0.109E-02 1.0998797726 0.0216572869 26971.6201
|
|
|
|
|
25 -225.7903071171 0.101E-02 1.1007012424 0.0216909564 27875.3879
|
|
|
|
|
26 -225.7903557405 0.969E-03 1.1017794211 0.0216814695 28916.5431
|
|
|
|
|
27 -225.7905348274 0.949E-03 1.1027866845 0.0217130304 29953.7809
|
|
|
|
|
28 -225.7905034439 0.915E-03 1.1026085045 0.0217044620 31026.5457
|
|
|
|
|
29 -225.7907471515 0.916E-03 1.1042348580 0.0217451343 33599.0462
|
|
|
|
|
31 -225.7908956694 0.871E-03 1.1052100757 0.0217613115 35386.1749
|
|
|
|
|
33 -225.7906863125 0.830E-03 1.1027862832 0.0217402167 35750.0362
|
|
|
|
|
34 -225.7906939701 0.805E-03 1.1036738597 0.0217312541 36718.9227
|
|
|
|
|
35 -225.7908287952 0.793E-03 1.1039520739 0.0217592054 37519.8033
|
|
|
|
|
36 -225.7909956985 0.789E-03 1.1048354692 0.0217922305 38504.2312
|
|
|
|
|
37 -225.7908365885 0.783E-03 1.1031981811 0.0217732418 39152.6681
|
|
|
|
|
38 -225.7907733535 0.765E-03 1.1035507786 0.0217553350 39839.3739
|
|
|
|
|
39 -225.7907182434 0.747E-03 1.1034564561 0.0217461831 40571.7471
|
|
|
|
|
40 -225.7907276456 0.728E-03 1.1035245420 0.0217467893 41728.3986
|
|
|
|
|
41 -225.7905970256 0.722E-03 1.1022117345 0.0217302523 42358.5633
|
|
|
|
|
42 -225.7905815029 0.705E-03 1.1021371894 0.0217230678 45351.2549
|
|
|
|
|
45 -225.7903455000 0.705E-03 1.0997642031 0.0216858325 45803.6442
|
|
|
|
|
46 -225.7903724348 0.690E-03 1.1002615569 0.0216860505 46014.7193
|
|
|
|
|
47 -225.7904793702 0.684E-03 1.1009578855 0.0217001437 47111.9331
|
|
|
|
|
48 -225.7905228747 0.671E-03 1.1010732818 0.0217068682 47780.6371
|
|
|
|
|
49 -225.7903355078 0.683E-03 1.0994702285 0.0216824988 48545.0892
|
|
|
|
|
50 -225.7903308910 0.670E-03 1.0990374071 0.0216883956 49803.2549
|
|
|
|
|
51 -225.7902062667 0.668E-03 1.0979679878 0.0216694790 50436.6273
|
|
|
|
|
52 -225.7900502322 0.674E-03 1.0966516011 0.0216508336 53407.2010
|
|
|
|
|
55 -225.7901050580 0.639E-03 1.0966511920 0.0216664518 53516.0855
|
|
|
|
|
56 -225.7901921605 0.633E-03 1.0980524772 0.0216712115 56953.7230
|
|
|
|
|
58 -225.7900431645 0.620E-03 1.0969381872 0.0216523010 58339.1582
|
|
|
|
|
61 -225.7899263241 0.603E-03 1.0964928884 0.0216327897 59864.7081
|
|
|
|
|
67 -225.7899597125 0.553E-03 1.0958258426 0.0216554288 59931.5040
|
|
|
|
|
68 -225.7899096936 0.547E-03 1.0956337164 0.0216471371 60775.5990
|
|
|
|
|
69 -225.7898822598 0.539E-03 1.0952495242 0.0216454737 61702.1329
|
|
|
|
|
70 -225.7897879130 0.540E-03 1.0942239065 0.0216350429 62054.0781
|
|
|
|
|
71 -225.7897453428 0.534E-03 1.0939154153 0.0216289850 63004.9308
|
|
|
|
|
73 -225.7896316969 0.530E-03 1.0933388790 0.0216064769 63674.5875
|
|
|
|
|
74 -225.7895903064 0.525E-03 1.0932523108 0.0215942470 64744.4371
|
|
|
|
|
75 -225.7895375707 0.520E-03 1.0924463121 0.0215929768 65033.3470
|
|
|
|
|
76 -225.7896698801 0.530E-03 1.0937752294 0.0216097728 65708.9779
|
|
|
|
|
77 -225.7896662955 0.523E-03 1.0937883718 0.0216093975 66706.4295
|
|
|
|
|
78 -225.7897319826 0.521E-03 1.0946165159 0.0216147028 67569.9492
|
|
|
|
|
79 -225.7896971934 0.515E-03 1.0941126239 0.0216148230 67782.7131
|
|
|
|
|
80 -225.7896888243 0.509E-03 1.0939855282 0.0216118405 68876.3820
|
|
|
|
|
81 -225.7896381771 0.505E-03 1.0937482707 0.0216019015 69551.6361
|
|
|
|
|
82 -225.7895814050 0.502E-03 1.0933192514 0.0215924006 71835.4929
|
|
|
|
|
85 -225.7898205098 0.504E-03 1.0952514800 0.0216270680 71899.9286
|
|
|
|
|
86 -225.7899270251 0.510E-03 1.0962669265 0.0216373529 74034.4654
|
|
|
|
|
89 -225.7897463385 0.475E-03 1.0945497009 0.0216145163 74511.6170
|
|
|
|
|
90 -225.7896901790 0.473E-03 1.0939496444 0.0216090849 74655.9094
|
|
|
|
|
91 -225.7896643159 0.469E-03 1.0941831041 0.0216003776 75689.1111
|
|
|
|
|
92 -225.7897243301 0.467E-03 1.0940932527 0.0216205196 76434.8034
|
|
|
|
|
93 -225.7896360264 0.471E-03 1.0932973751 0.0216118038 78595.2542
|
|
|
|
|
96 -225.7895231908 0.464E-03 1.0922648377 0.0215973462 78826.5042
|
|
|
|
|
97 -225.7895817500 0.463E-03 1.0933513049 0.0216004352 79769.3605
|
|
|
|
|
98 -225.7895355140 0.461E-03 1.0928597931 0.0215942414 80103.1711
|
|
|
|
|
99 -225.7894920700 0.458E-03 1.0922804298 0.0215914935 80694.7430
|
|
|
|
|
100 -225.7894442748 0.456E-03 1.0918761531 0.0215856779 81274.2585
|
|
|
|
|
101 -225.7893591540 0.459E-03 1.0910087360 0.0215776724 81630.5244
|
|
|
|
|
102 -225.7893105495 0.457E-03 1.0905220413 0.0215719446 82149.5817
|
|
|
|
|
103 -225.7892524303 0.457E-03 1.0899792850 0.0215650979 86640.5581
|
|
|
|
|
105 -225.7893114708 0.451E-03 1.0903950015 0.0215708836 87027.6412
|
|
|
|
|
111 -225.7892889243 0.431E-03 1.0902514662 0.0215708697 87352.0650
|
|
|
|
|
112 -225.7893183288 0.428E-03 1.0910068154 0.0215680415 87691.0363
|
|
|
|
|
113 -225.7892357200 0.420E-03 1.0902391096 0.0215589236 88627.9677
|
|
|
|
|
114 -225.7892459368 0.417E-03 1.0902398344 0.0215613738 89510.1161
|
|
|
|
|
115 -225.7892722785 0.414E-03 1.0904938926 0.0215624400 90017.4300
|
|
|
|
|
116 -225.7892604690 0.410E-03 1.0905350436 0.0215591894 93380.5269
|
|
|
|
|
118 -225.7892770851 0.404E-03 1.0903097041 0.0215660375 94757.6739
|
|
|
|
|
123 -225.7892777829 0.389E-03 1.0901991598 0.0215656375 95430.7931
|
|
|
|
|
124 -225.7893171334 0.388E-03 1.0906255038 0.0215697956 98002.8420
|
|
|
|
|
128 -225.7892628851 0.379E-03 1.0899871522 0.0215631360 98136.8112
|
|
|
|
|
129 -225.7892996245 0.378E-03 1.0904559036 0.0215655713 **********
|
|
|
|
|
134 -225.7894387206 0.372E-03 1.0916175074 0.0215852326 **********
|
|
|
|
|
135 -225.7894534312 0.370E-03 1.0916277299 0.0215888926 **********
|
|
|
|
|
137 -225.7893501409 0.371E-03 1.0910840565 0.0215662670 **********
|
|
|
|
|
138 -225.7893954696 0.371E-03 1.0913203104 0.0215729340 **********
|
|
|
|
|
139 -225.7893862263 0.368E-03 1.0911960412 0.0215727282 **********
|
|
|
|
|
140 -225.7893602047 0.367E-03 1.0910847748 0.0215676087 **********
|
|
|
|
|
141 -225.7893615197 0.364E-03 1.0910273711 0.0215688502 **********
|
|
|
|
|
142 -225.7894350283 0.369E-03 1.0917911070 0.0215773260 **********
|
|
|
|
|
144 -225.7894083371 0.367E-03 1.0916021382 0.0215732175 **********
|
|
|
|
|
147 -225.7893169022 0.363E-03 1.0907359952 0.0215607444 **********
|
|
|
|
|
148 -225.7893395775 0.361E-03 1.0908626233 0.0215648635 **********
|
|
|
|
|
149 -225.7893216009 0.359E-03 1.0906256616 0.0215630954 **********
|
|
|
|
|
150 -225.7893106529 0.357E-03 1.0905219578 0.0215626255 **********
|
|
|
|
|
151 -225.7893007474 0.355E-03 1.0904711331 0.0215610139 **********
|
|
|
|
|
153 -225.7892937139 0.350E-03 1.0909059058 0.0215524464 **********
|
|
|
|
|
154 -225.7893255249 0.349E-03 1.0912889823 0.0215552407 **********
|
|
|
|
|
155 -225.7893145548 0.347E-03 1.0913499940 0.0215505049 **********
|
|
|
|
|
156 -225.7893028150 0.345E-03 1.0912196298 0.0215501472 **********
|
|
|
|
|
157 -225.7893578244 0.347E-03 1.0916441103 0.0215586268 **********
|
|
|
|
|
158 -225.7893599695 0.345E-03 1.0918868786 0.0215571311 **********
|
|
|
|
|
159 -225.7893450134 0.343E-03 1.0916759727 0.0215562276 **********
|
|
|
|
|
160 -225.7893371589 0.341E-03 1.0913739662 0.0215578944 **********
|
|
|
|
|
161 -225.7893626658 0.340E-03 1.0915611807 0.0215626765 **********
|
|
|
|
|
162 -225.7893278717 0.340E-03 1.0913791367 0.0215556161 **********
|
|
|
|
|
163 -225.7893099902 0.338E-03 1.0911201324 0.0215548083 **********
|
|
|
|
|
164 -225.7892589422 0.340E-03 1.0906391387 0.0215474575 **********
|
|
|
|
|
165 -225.7892741940 0.338E-03 1.0907838441 0.0215486757 **********
|
|
|
|
|
166 -225.7892488823 0.332E-03 1.0903892688 0.0215494535 **********
|
|
|
|
|
168 -225.7892132526 0.330E-03 1.0901894078 0.0215432739 **********
|
|
|
|
|
169 -225.7892326563 0.328E-03 1.0904699800 0.0215439449 **********
|
|
|
|
|
170 -225.7892146685 0.327E-03 1.0903956275 0.0215401976 **********
|
|
|
|
|
171 -225.7892070027 0.325E-03 1.0903748241 0.0215387610 **********
|
|
|
|
|
172 -225.7891832211 0.324E-03 1.0901746759 0.0215352894 **********
|
|
|
|
|
173 -225.7892048738 0.323E-03 1.0903899178 0.0215382086 **********
|
|
|
|
|
174 -225.7891942400 0.321E-03 1.0903857094 0.0215366728 **********
|
|
|
|
|
175 -225.7892235345 0.321E-03 1.0906090586 0.0215407716 **********
|
|
|
|
|
176 -225.7892150040 0.319E-03 1.0904332118 0.0215407916 **********
|
|
|
|
|
177 -225.7892462164 0.319E-03 1.0905800682 0.0215464283 **********
|
|
|
|
|
179 -225.7893298156 0.321E-03 1.0915584514 0.0215529137 **********
|
|
|
|
|
181 -225.7893573197 0.321E-03 1.0917313029 0.0215572703 **********
|
|
|
|
|
187 -225.7892714495 0.316E-03 1.0908748759 0.0215471993 **********
|
|
|
|
|
188 -225.7892675332 0.314E-03 1.0907365034 0.0215470575 **********
|
|
|
|
|
190 -225.7892292345 0.312E-03 1.0905626697 0.0215393703 **********
|
|
|
|
|
191 -225.7892753727 0.314E-03 1.0910025627 0.0215454731 **********
|
|
|
|
|
195 -225.7892926234 0.304E-03 1.0911460040 0.0215451180 **********
|
|
|
|
|
196 -225.7893136180 0.304E-03 1.0912860935 0.0215477029 **********
|
|
|
|
|
200 -225.7893472301 0.299E-03 1.0914553557 0.0215532756 **********
|
|
|
|
|
202 -225.7893562401 0.297E-03 1.0914120647 0.0215555773 **********
|
|
|
|
|
209 -225.7893082662 0.290E-03 1.0907334441 0.0215518860 **********
|
|
|
|
|
210 -225.7893109651 0.289E-03 1.0908009222 0.0215523158 **********
|
|
|
|
|
211 -225.7893207533 0.287E-03 1.0906914090 0.0215569641 **********
|
|
|
|
|
213 -225.7893063461 0.285E-03 1.0904371078 0.0215562248 **********
|
|
|
|
|
214 -225.7893059708 0.284E-03 1.0903428394 0.0215583540 **********
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 24.676327 GB ] [ VIRT MEM : 28.178452 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 438306.903174 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of generators 10485695
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 24.676327 GB ] [ VIRT MEM : 28.178452 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 438306.925969 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
|
|
|
|
* Number of selectors 10485695
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 638
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
Summary at N_det = 10485760
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
|
|
|
|
# E -225.64741348
|
|
|
|
|
# PT2 -0.14189249 0.00028372
|
|
|
|
|
# rPT2 -0.13889807 0.00027773
|
|
|
|
|
#
|
|
|
|
|
# E+PT2 -225.78930597 0.00028372
|
|
|
|
|
# E+rPT2 -225.78631156 0.00027773
|
|
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 10485760
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 3.051715035100827E-003
|
|
|
|
|
E = -225.647413484684
|
|
|
|
|
Variance = 1.09034283936104
|
|
|
|
|
PT norm = 0.146827633757645
|
|
|
|
|
PT2 = -0.141892486072882
|
|
|
|
|
rPT2 = -0.138898072256417
|
|
|
|
|
E+PT2 = -225.789305970757 +/- 2.837224217907748E-004
|
|
|
|
|
E+rPT2 = -225.786311556940 +/- 2.777349141829742E-004
|
|
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 163.504349721064
|
|
|
|
|
Ven = -853.326214819076
|
|
|
|
|
Vee = 238.821214687233
|
|
|
|
|
Vecp = 0.000000000000000E+000
|
|
|
|
|
T = 225.353236926096
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
|
|
|
|
-0.1414 -225.87437339
|
|
|
|
|
-0.1473 -225.82697478
|
|
|
|
|
-0.1725 -225.80769477
|
|
|
|
|
-0.2169 -225.80864651
|
|
|
|
|
-0.2756 -225.80814347
|
|
|
|
|
-0.3383 -225.80970014
|
|
|
|
|
-0.3991 -225.81259742
|
|
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Wall time: 121:48:29
|
|
|
|
|
|
