5168 lines
274 KiB
Plaintext
5168 lines
274 KiB
Plaintext
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Date: 01/03/2021 18:42:38
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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 : CBD_D4h
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Task server running : tcp://172.28.0.212:41279
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* mo_num 128
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000876 s ] [ CPU TIME: 0.483499 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002266 s ] [ CPU TIME: 0.564773 s ] <<<<< ..
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* N_int 2
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MO map initialized: 34084896
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.029469 s ] [ CPU TIME: 2.140164 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.031148 s ] [ CPU TIME: 2.237934 s ] <<<<< ..
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AO map initialized : 43398586
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020103 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045071 s ] [ CPU TIME: 3.039022 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020145 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.048179 s ] [ CPU TIME: 3.224865 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.052809 s ] [ CPU TIME: 3.480521 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020237 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056855 s ] [ CPU TIME: 3.699561 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020447 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.060975 s ] [ CPU TIME: 3.968068 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020447 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.061930 s ] [ CPU TIME: 4.032353 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021927 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.140872 s ] [ CPU TIME: 8.168629 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022068 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.143819 s ] [ CPU TIME: 8.369095 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.146750 s ] [ CPU TIME: 8.568253 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022091 GB ] [ VIRT MEM : 5.081787 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.149286 s ] [ CPU TIME: 8.740774 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.017702 0.000000
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C 6.000000 1.017702 0.000000 0.000000
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C 6.000000 -1.017702 0.000000 0.000000
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C 6.000000 0.000000 -1.017702 0.000000
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H 1.000000 0.000000 2.092429 0.000000
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H 1.000000 2.092429 0.000000 0.000000
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H 1.000000 0.000000 -2.092429 0.000000
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H 1.000000 -2.092429 0.000000 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 : 244.073244094849 MB
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Number of AO integrals : 21361963
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cpu time : 433.189207000000 s
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wall time : 7.36554789543152 s ( x 58.8128966303628 )
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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 : 0.254139 GB ] [ VIRT MEM : 5.401009 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.474082 s ] [ CPU TIME: 437.729408 s ] <<<<< ..
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Buffers : 73.84235 MB / core
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29.41176 % in 5.38170194625854 s 389.156867980957 MB
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75.00000 % in 8.48237299919128 s 428.956768035889 MB
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Molecular integrals provided:
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Size of MO map 427.996551513672 MB
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Number of MO integrals: 21957577
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cpu time : 586.046908000000 s
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wall time : 10.8307290077209 s ( x 54.1096455817722 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 1.395496 GB ] [ VIRT MEM : 6.600983 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.260128 s ] [ CPU TIME: 1023.395372 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.395496 GB ] [ VIRT MEM : 6.600983 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.261419 s ] [ CPU TIME: 1023.483503 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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Read psi_coef 1 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.395596 GB ] [ VIRT MEM : 6.600983 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.266077 s ] [ CPU TIME: 1023.800886 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.395596 GB ] [ VIRT MEM : 6.600983 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.266611 s ] [ CPU TIME: 1023.837695 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.398617 GB ] [ VIRT MEM : 6.603970 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.282902 s ] [ CPU TIME: 1024.946484 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.398689 GB ] [ VIRT MEM : 6.603970 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.308590 s ] [ CPU TIME: 1026.681698 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 1.398689 GB ] [ VIRT MEM : 6.603970 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.309186 s ] [ CPU TIME: 1026.723342 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.398689 GB ] [ VIRT MEM : 6.606956 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.310383 s ] [ CPU TIME: 1026.804051 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 1.409374 GB ] [ VIRT MEM : 6.618687 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.312829 s ] [ CPU TIME: 1026.964978 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.409374 GB ] [ VIRT MEM : 6.618687 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.313477 s ] [ CPU TIME: 1027.010760 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.409374 GB ] [ VIRT MEM : 6.618687 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.328673 s ] [ CPU TIME: 1028.079397 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 1.409374 GB ] [ VIRT MEM : 6.618687 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.329301 s ] [ CPU TIME: 1028.124969 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.314209 GB ] [ VIRT MEM : 8.525921 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.447233 s ] [ CPU TIME: 1096.533116 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.314209 GB ] [ VIRT MEM : 8.525921 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.459233 s ] [ CPU TIME: 1096.660821 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.316730 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.488903 s ] [ CPU TIME: 1097.672189 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.316730 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.489529 s ] [ CPU TIME: 1097.716176 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 3.316730 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.494487 s ] [ CPU TIME: 1098.060911 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 3.316730 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.506897 s ] [ CPU TIME: 1098.915294 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 3.316933 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.515165 s ] [ CPU TIME: 1099.489562 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.316933 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.515863 s ] [ CPU TIME: 1099.537618 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.316933 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.516497 s ] [ CPU TIME: 1099.581634 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 3.316933 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.517547 s ] [ CPU TIME: 1099.653659 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.316933 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.517845 s ] [ CPU TIME: 1099.674444 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.316933 GB ] [ VIRT MEM : 8.592140 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.518473 s ] [ CPU TIME: 1099.718716 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.322025 GB ] [ VIRT MEM : 8.599037 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.526547 s ] [ CPU TIME: 1100.281012 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 3.322025 GB ] [ VIRT MEM : 8.599037 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.527183 s ] [ CPU TIME: 1100.325335 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of occupation patterns 1
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.. >>>>> [ RES MEM : 3.322025 GB ] [ VIRT MEM : 8.602947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.528130 s ] [ CPU TIME: 1100.375861 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.322262 GB ] [ VIRT MEM : 8.602947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.529056 s ] [ CPU TIME: 1100.439982 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.322262 GB ] [ VIRT MEM : 8.602947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.531102 s ] [ CPU TIME: 1100.581462 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.322498 GB ] [ VIRT MEM : 8.602947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.531844 s ] [ CPU TIME: 1100.627161 s ] <<<<< ..
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* Energy of state 1 -153.6003834633714
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* S^2 of state 1 0.000000000000000
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* Saved determinants 1
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--------------------------------------------------------------------------------
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* Number of unique beta determinants 1
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* Number of unique alpha determinants 1
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 3.322632 GB ] [ VIRT MEM : 8.606197 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.924376 s ] [ CPU TIME: 1118.790722 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 3.322632 GB ] [ VIRT MEM : 8.606197 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.925045 s ] [ CPU TIME: 1118.837668 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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|
|
||
|
|
.. >>>>> [ RES MEM : 3.322632 GB ] [ VIRT MEM : 8.606197 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 19.926374 s ] [ CPU TIME: 1118.930335 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.322632 GB ] [ VIRT MEM : 8.606197 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 19.926720 s ] [ CPU TIME: 1118.954548 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.322632 GB ] [ VIRT MEM : 8.606197 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 19.926990 s ] [ CPU TIME: 1118.973673 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* Number of core MOs 4
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6003834633714
|
||
|
|
* Estimated memory/thread (Gb) 0.1490116119384766E-06
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of active MOs 124
|
||
|
|
Active MOs:
|
||
|
|
5 6 7 8 9 10
|
||
|
|
11 12 13 14 15 16
|
||
|
|
17 18 19 20 21 22
|
||
|
|
23 24 25 26 27 28
|
||
|
|
29 30 31 32 33 34
|
||
|
|
35 36 37 38 39 40
|
||
|
|
41 42 43 44 45 46
|
||
|
|
47 48 49 50 51 52
|
||
|
|
53 54 55 56 57 58
|
||
|
|
59 60 61 62 63 64
|
||
|
|
65 66 67 68 69 70
|
||
|
|
71 72 73 74 75 76
|
||
|
|
77 78 79 80 81 82
|
||
|
|
83 84 85 86 87 88
|
||
|
|
89 90 91 92 93 94
|
||
|
|
95 96 97 98 99 100
|
||
|
|
101 102 103 104 105 106
|
||
|
|
107 108 109 110 111 112
|
||
|
|
113 114 115 116 117 118
|
||
|
|
119 120 121 122 123 124
|
||
|
|
125 126 127 128
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.324570 GB ] [ VIRT MEM : 8.616924 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 19.956832 s ] [ CPU TIME: 1120.418897 s ] <<<<< ..
|
||
|
|
|
||
|
|
n_d = 4
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.325291 GB ] [ VIRT MEM : 8.616924 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 20.945656 s ] [ CPU TIME: 1133.726102 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.325504 GB ] [ VIRT MEM : 8.616924 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 20.951564 s ] [ CPU TIME: 1134.126032 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Saved determinants 9
|
||
|
|
* Number of unique beta determinants 7
|
||
|
|
* Number of unique alpha determinants 7
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.325546 GB ] [ VIRT MEM : 8.616932 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.023748 s ] [ CPU TIME: 1139.037759 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio -0.7470088014559032E-02
|
||
|
|
|
||
|
|
Summary at N_det = 9
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.60038346
|
||
|
|
# PT2 -0.74910463 0.00000000
|
||
|
|
# rPT2 -0.52724363 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.34948809 0.00000000
|
||
|
|
# E+rPT2 -154.12762709 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 9
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 4
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -153.600383463371
|
||
|
|
Variance = 1.63771892845422
|
||
|
|
PT norm = 0.648686439492521
|
||
|
|
PT2 = -0.749104630011161
|
||
|
|
rPT2 = -0.527243625032018
|
||
|
|
E+PT2 = -154.349488093383 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.127627088403 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.325546 GB ] [ VIRT MEM : 8.616932 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.025965 s ] [ CPU TIME: 1139.190555 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 = 99.4498196070447
|
||
|
|
Ven = -556.337478977269
|
||
|
|
Vee = 149.726280148470
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.560995758383
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.326172 GB ] [ VIRT MEM : 8.616932 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.064150 s ] [ CPU TIME: 1141.808113 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.326172 GB ] [ VIRT MEM : 8.616932 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.066976 s ] [ CPU TIME: 1141.996028 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.326172 GB ] [ VIRT MEM : 8.616932 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.069808 s ] [ CPU TIME: 1142.182062 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.326408 GB ] [ VIRT MEM : 8.616932 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.098269 s ] [ CPU TIME: 1144.102009 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6369615265336
|
||
|
|
* S^2 of state 1 -0.4605511824885058E-18
|
||
|
|
* Saved determinants 9
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 7
|
||
|
|
* Number of unique alpha determinants 7
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.326580 GB ] [ VIRT MEM : 8.616932 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.139612 s ] [ CPU TIME: 1146.899810 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 9
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.326580 GB ] [ VIRT MEM : 8.616932 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.139903 s ] [ CPU TIME: 1146.920140 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 9
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6369615265336
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.330101 GB ] [ VIRT MEM : 8.619919 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.146170 s ] [ CPU TIME: 1147.350851 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 9
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.330101 GB ] [ VIRT MEM : 8.619919 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.146439 s ] [ CPU TIME: 1147.369864 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 9
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 9
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.8923371993005276E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
8 -154.3005168479 0.00 1.5715049047 0.3245853566 0.4257
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 9
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333015 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.591245 s ] [ CPU TIME: 1163.795440 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 9
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333015 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.591516 s ] [ CPU TIME: 1163.814976 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 9
|
||
|
|
* 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 0.6122070184271854E-01
|
||
|
|
|
||
|
|
Summary at N_det = 9
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.63696153
|
||
|
|
# PT2 -0.66355532 0.00000000
|
||
|
|
# rPT2 -0.50095324 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.30051685 0.00000000
|
||
|
|
# E+rPT2 -154.13791476 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 9
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 4
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -4.605511824885058E-019
|
||
|
|
E = -153.636961526534
|
||
|
|
Variance = 1.57150490474782
|
||
|
|
PT norm = 0.569723930126080
|
||
|
|
PT2 = -0.663555321402725
|
||
|
|
rPT2 = -0.500953236510822
|
||
|
|
E+PT2 = -154.300516847936 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.137914763044 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.426261385318
|
||
|
|
Vee = 149.712011760610
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.627468491130
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5272 -154.33394244
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333035 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.625399 s ] [ CPU TIME: 1166.101210 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6526342410544
|
||
|
|
* S^2 of state 1 0.5416400869233075E-18
|
||
|
|
* Saved determinants 19
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 14
|
||
|
|
* Number of unique alpha determinants 14
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333214 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.682165 s ] [ CPU TIME: 1169.948177 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 19
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333214 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.682437 s ] [ CPU TIME: 1169.967431 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 19
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6526342410544
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333214 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.686045 s ] [ CPU TIME: 1170.215052 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 19
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333214 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.686310 s ] [ CPU TIME: 1170.233736 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 19
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 19
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.9031676240265369E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
18 -154.2867202420 0.00 1.5377983278 0.2995961212 0.4525
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 19
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333214 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.155437 s ] [ CPU TIME: 1189.328557 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 19
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333214 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.155723 s ] [ CPU TIME: 1189.348625 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 19
|
||
|
|
* 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 0.9014693184971742E-01
|
||
|
|
|
||
|
|
Summary at N_det = 19
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.65263424
|
||
|
|
# PT2 -0.63408600 0.00000000
|
||
|
|
# rPT2 -0.48791004 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.28672024 0.00000000
|
||
|
|
# E+rPT2 -154.14054429 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 19
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 9
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 5.416400869233075E-019
|
||
|
|
E = -153.652634241054
|
||
|
|
Variance = 1.53779832776061
|
||
|
|
PT norm = 0.547353744125103
|
||
|
|
PT2 = -0.634086000900241
|
||
|
|
rPT2 = -0.487910044168921
|
||
|
|
E+PT2 = -154.286720241955 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.140544285223 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.430930374005
|
||
|
|
Vee = 149.686167877220
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.642308648686
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5010 -154.23890750
|
||
|
|
-0.5272 -154.30592312
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333698 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.228708 s ] [ CPU TIME: 1194.247524 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6719143088031
|
||
|
|
* S^2 of state 1 -0.6639858515891193E-19
|
||
|
|
* Saved determinants 42
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 27
|
||
|
|
* Number of unique alpha determinants 27
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333843 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.334222 s ] [ CPU TIME: 1201.575898 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 42
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333843 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.334506 s ] [ CPU TIME: 1201.596769 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 42
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6719143088031
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333843 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.338534 s ] [ CPU TIME: 1201.877328 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 42
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333843 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.338839 s ] [ CPU TIME: 1201.898651 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 42
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 42
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.9280776008963584E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
41 -154.2715344559 0.00 1.4924685192 0.2742318562 0.6140
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 42
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333969 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.968700 s ] [ CPU TIME: 1234.529659 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 42
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333969 GB ] [ VIRT MEM : 8.622192 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.968976 s ] [ CPU TIME: 1234.548149 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 42
|
||
|
|
* 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 0.1256448937957035
|
||
|
|
|
||
|
|
Summary at N_det = 42
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.67191431
|
||
|
|
# PT2 -0.59962015 0.00000000
|
||
|
|
# rPT2 -0.47057382 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.27153446 0.00000000
|
||
|
|
# E+rPT2 -154.14248812 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 42
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 17
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -6.639858515891193E-020
|
||
|
|
E = -153.671914308803
|
||
|
|
Variance = 1.49246851915950
|
||
|
|
PT norm = 0.523671515596300
|
||
|
|
PT2 = -0.599620147052564
|
||
|
|
rPT2 = -0.470573815991905
|
||
|
|
E+PT2 = -154.271534455856 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.142488124795 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.437590434833
|
||
|
|
Vee = 149.653668000022
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.662188518963
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4879 -154.19525162
|
||
|
|
-0.5010 -154.21255291
|
||
|
|
-0.5272 -154.26978887
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.334915 GB ] [ VIRT MEM : 8.634075 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.065176 s ] [ CPU TIME: 1240.928985 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6965290228746
|
||
|
|
* S^2 of state 1 0.8656581551867890E-19
|
||
|
|
* Saved determinants 87
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 47
|
||
|
|
* Number of unique alpha determinants 47
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.335052 GB ] [ VIRT MEM : 8.634075 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.146667 s ] [ CPU TIME: 1246.475691 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 87
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.335052 GB ] [ VIRT MEM : 8.634075 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.146956 s ] [ CPU TIME: 1246.496787 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 87
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6965290228746
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.335052 GB ] [ VIRT MEM : 8.634075 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.151000 s ] [ CPU TIME: 1246.774640 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 87
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.335052 GB ] [ VIRT MEM : 8.634075 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.151277 s ] [ CPU TIME: 1246.794325 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 87
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 87
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.9768145121634007E-02
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
81 -154.2382270208 0.525E-02 1.4174726627 0.2312866759 1.0443
|
||
|
|
83 -154.2511670151 0.00 1.4379034960 0.2391932068 1.0444
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 87
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.335915 GB ] [ VIRT MEM : 8.634201 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.213318 s ] [ CPU TIME: 1309.732380 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 87
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.335915 GB ] [ VIRT MEM : 8.634201 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.213592 s ] [ CPU TIME: 1309.751583 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 87
|
||
|
|
* 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 0.1708659717467771
|
||
|
|
|
||
|
|
Summary at N_det = 87
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.69652902
|
||
|
|
# PT2 -0.55463799 0.00000000
|
||
|
|
# rPT2 -0.44757992 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25116702 0.00000000
|
||
|
|
# E+rPT2 -154.14410894 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 87
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 27
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 8.656581551867890E-020
|
||
|
|
E = -153.696529022875
|
||
|
|
Variance = 1.43790349600540
|
||
|
|
PT norm = 0.489073825508280
|
||
|
|
PT2 = -0.554637992181602
|
||
|
|
rPT2 = -0.447579916625806
|
||
|
|
E+PT2 = -154.251167015056 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.144108939500 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.450293978874
|
||
|
|
Vee = 149.620060264784
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.683885084170
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4706 -154.17565836
|
||
|
|
-0.4879 -154.18336194
|
||
|
|
-0.5010 -154.19481287
|
||
|
|
-0.5272 -154.23627015
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.337761 GB ] [ VIRT MEM : 8.634293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.317548 s ] [ CPU TIME: 1316.753215 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7324487037168
|
||
|
|
* S^2 of state 1 -0.1813153785240930E-17
|
||
|
|
* Saved determinants 177
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 87
|
||
|
|
* Number of unique alpha determinants 87
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.337822 GB ] [ VIRT MEM : 8.634293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.363869 s ] [ CPU TIME: 1319.956898 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 177
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.337822 GB ] [ VIRT MEM : 8.634293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.364145 s ] [ CPU TIME: 1319.977351 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 177
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7324487037168
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.337822 GB ] [ VIRT MEM : 8.634293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.367746 s ] [ CPU TIME: 1320.235143 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 177
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.337822 GB ] [ VIRT MEM : 8.634293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.368016 s ] [ CPU TIME: 1320.255126 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 177
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 177
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1074288334697485E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
68 -154.2182405429 0.827E-02 1.3488594544 0.1941166839 1.0630
|
||
|
|
171 -154.2314134215 0.00 1.3565096115 0.2028147946 1.4968
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 177
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.337826 GB ] [ VIRT MEM : 8.634293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25.897293 s ] [ CPU TIME: 1421.233371 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 177
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.337826 GB ] [ VIRT MEM : 8.634293 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25.907837 s ] [ CPU TIME: 1421.914678 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 177
|
||
|
|
* 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 0.2360202777816095
|
||
|
|
|
||
|
|
Summary at N_det = 177
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.73244870
|
||
|
|
# PT2 -0.49896472 0.00000000
|
||
|
|
# rPT2 -0.41483088 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.23141342 0.00000000
|
||
|
|
# E+rPT2 -154.14727958 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 177
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 52
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -1.813153785240930E-018
|
||
|
|
E = -153.732448703717
|
||
|
|
Variance = 1.35650961153963
|
||
|
|
PT norm = 0.450349635908776
|
||
|
|
PT2 = -0.498964717816819
|
||
|
|
rPT2 = -0.414830878429651
|
||
|
|
E+PT2 = -154.231413421534 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.147279582146 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.450984416772
|
||
|
|
Vee = 149.559247816569
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.709468289441
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4476 -154.18744200
|
||
|
|
-0.4706 -154.18314577
|
||
|
|
-0.4879 -154.18457593
|
||
|
|
-0.5010 -154.18999325
|
||
|
|
-0.5272 -154.21485934
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.407009 GB ] [ VIRT MEM : 8.712654 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.244584 s ] [ CPU TIME: 1445.715681 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7716440286357
|
||
|
|
* S^2 of state 1 0.6569264805368637E-18
|
||
|
|
* Saved determinants 355
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 148
|
||
|
|
* Number of unique alpha determinants 148
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.407032 GB ] [ VIRT MEM : 8.712654 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.356095 s ] [ CPU TIME: 1453.369947 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 355
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.407032 GB ] [ VIRT MEM : 8.712654 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.356374 s ] [ CPU TIME: 1453.390296 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 355
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7716440286357
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.407032 GB ] [ VIRT MEM : 8.712654 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.360583 s ] [ CPU TIME: 1453.683423 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 355
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.407032 GB ] [ VIRT MEM : 8.712654 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.360841 s ] [ CPU TIME: 1453.701428 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 355
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 355
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1267069894820452E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1148082032 0.945E-01 1.0731698242 0.1238567865 1.3083
|
||
|
|
283 -154.2116953348 0.534E-02 1.2632274425 0.1683616573 2.3160
|
||
|
|
348 -154.2140541612 0.00 1.2667770638 0.1697884895 2.6607
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 355
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.407852 GB ] [ VIRT MEM : 8.712654 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.039005 s ] [ CPU TIME: 1640.566625 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 355
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.407852 GB ] [ VIRT MEM : 8.712654 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.039284 s ] [ CPU TIME: 1640.586207 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 355
|
||
|
|
* 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 0.3067580538398246
|
||
|
|
|
||
|
|
Summary at N_det = 355
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.77164403
|
||
|
|
# PT2 -0.44241013 0.00000000
|
||
|
|
# rPT2 -0.37819669 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.21405416 0.00000000
|
||
|
|
# E+rPT2 -154.14984072 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 355
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 97
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 6.569264805368637E-019
|
||
|
|
E = -153.771644028636
|
||
|
|
Variance = 1.26677706382663
|
||
|
|
PT norm = 0.412053988578769
|
||
|
|
PT2 = -0.442410132590993
|
||
|
|
rPT2 = -0.378196688171126
|
||
|
|
E+PT2 = -154.214054161227 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.149840716807 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.440481519651
|
||
|
|
Vee = 149.487984507981
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.731033375989
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4148 -154.17628084
|
||
|
|
-0.4476 -154.18113538
|
||
|
|
-0.4706 -154.18074995
|
||
|
|
-0.4879 -154.18199595
|
||
|
|
-0.5010 -154.18544810
|
||
|
|
-0.5272 -154.20119343
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.670315 GB ] [ VIRT MEM : 9.092709 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.472716 s ] [ CPU TIME: 1671.063866 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.8188565269826
|
||
|
|
* S^2 of state 1 0.8433031943021473E-18
|
||
|
|
* Saved determinants 715
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 253
|
||
|
|
* Number of unique alpha determinants 253
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.670315 GB ] [ VIRT MEM : 9.092709 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.574337 s ] [ CPU TIME: 1677.861787 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 715
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.670315 GB ] [ VIRT MEM : 9.092709 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.574628 s ] [ CPU TIME: 1677.882430 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 715
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.8188565269826
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.670315 GB ] [ VIRT MEM : 9.092709 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.579064 s ] [ CPU TIME: 1678.191896 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 715
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.670315 GB ] [ VIRT MEM : 9.092709 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.579390 s ] [ CPU TIME: 1678.215357 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 715
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 715
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1656965184956789E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1011280549 0.795E-01 0.9064064014 0.0976825429 1.9152
|
||
|
|
349 -154.1934035434 0.618E-02 1.1436142000 0.1342187733 2.9269
|
||
|
|
531 -154.1950350039 0.503E-02 1.1508735715 0.1345893826 3.9411
|
||
|
|
702 -154.1964192326 0.00 1.1492109645 0.1357133044 4.8702
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 715
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.394051 GB ] [ VIRT MEM : 8.812950 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.472514 s ] [ CPU TIME: 2018.849062 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 715
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.394051 GB ] [ VIRT MEM : 8.812950 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.472816 s ] [ CPU TIME: 2018.869046 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 715
|
||
|
|
* 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 0.3922488528226279
|
||
|
|
|
||
|
|
Summary at N_det = 715
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.81885653
|
||
|
|
# PT2 -0.37756271 0.00000000
|
||
|
|
# rPT2 -0.33244544 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19641923 0.00000000
|
||
|
|
# E+rPT2 -154.15130196 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 715
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 180
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 8.433031943021473E-019
|
||
|
|
E = -153.818856526983
|
||
|
|
Variance = 1.14921096453430
|
||
|
|
PT norm = 0.368392866939347
|
||
|
|
PT2 = -0.377562705598215
|
||
|
|
rPT2 = -0.332445436829466
|
||
|
|
E+PT2 = -154.196419232581 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.151301963812 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.445103273571
|
||
|
|
Vee = 149.416514796688
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.759912342856
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3782 -154.16191992
|
||
|
|
-0.4148 -154.16753229
|
||
|
|
-0.4476 -154.17253011
|
||
|
|
-0.4706 -154.17412969
|
||
|
|
-0.4879 -154.17586179
|
||
|
|
-0.5010 -154.17862767
|
||
|
|
-0.5272 -154.18920000
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 420
|
||
|
|
* Number of unique beta determinants 420
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.394341 GB ] [ VIRT MEM : 8.812950 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.559789 s ] [ CPU TIME: 2024.713392 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.394341 GB ] [ VIRT MEM : 8.812950 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.560552 s ] [ CPU TIME: 2024.767182 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.394341 GB ] [ VIRT MEM : 8.812950 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.561123 s ] [ CPU TIME: 2024.806989 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.394341 GB ] [ VIRT MEM : 8.812950 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.561398 s ] [ CPU TIME: 2024.826346 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1432
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3264445811510086E-02
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -153.8188817694 0.000019 0.267E-01
|
||
|
|
2 -153.8720948244 0.000016 0.209E-02
|
||
|
|
3 -153.8730362257 0.000002 0.146E-03
|
||
|
|
4 -153.8731549138 0.000000 0.269E-05
|
||
|
|
5 -153.8731591861 0.000000 0.108E-06
|
||
|
|
6 -153.8731593728 0.000000 0.296E-08
|
||
|
|
7 -153.8731593790 0.000000 0.854E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.350151 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.613425 s ] [ CPU TIME: 2028.487613 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.350151 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.613744 s ] [ CPU TIME: 2028.510883 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.8731593790347
|
||
|
|
* S^2 of state 1 0.3265844253018020E-10
|
||
|
|
* Saved determinants 1432
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.350235 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.693531 s ] [ CPU TIME: 2033.351171 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1431
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.350235 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.693833 s ] [ CPU TIME: 2033.373305 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1431
|
||
|
|
* Number of comb teeth 60
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.8731593790347
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.350235 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.703552 s ] [ CPU TIME: 2034.068306 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1431
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.350235 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.703836 s ] [ CPU TIME: 2034.089053 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1431
|
||
|
|
* Number of comb teeth 60
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 1431
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2433679763227701E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1849192856 0.717E-03 1.0258589270 0.1024566832 3.3001
|
||
|
|
9 -154.1848128456 0.138E-03 1.0245548694 0.1024825366 4.4489
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 1432
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.352386 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.730684 s ] [ CPU TIME: 2380.366250 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1431
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.352386 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.730965 s ] [ CPU TIME: 2380.385682 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1431
|
||
|
|
* Number of comb teeth 60
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.4874230422213542
|
||
|
|
|
||
|
|
Summary at N_det = 1432
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.87315938
|
||
|
|
# PT2 -0.31171876 0.00013174
|
||
|
|
# rPT2 -0.28274167 0.00011949
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18487814 0.00013174
|
||
|
|
# E+rPT2 -154.15590105 0.00011949
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 1432
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 343
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.265844253018020E-011
|
||
|
|
E = -153.873159379035
|
||
|
|
Variance = 1.02506275898180
|
||
|
|
PT norm = 0.320134493902206
|
||
|
|
PT2 = -0.311718758849692
|
||
|
|
rPT2 = -0.282741669480954
|
||
|
|
E+PT2 = -154.184878137884 +/- 1.317399872524448E-004
|
||
|
|
E+rPT2 = -154.155901048516 +/- 1.194935590999086E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.439290925048
|
||
|
|
Vee = 149.333149369164
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.783162569804
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3324 -154.18206311
|
||
|
|
-0.3782 -154.17350899
|
||
|
|
-0.4148 -154.17294678
|
||
|
|
-0.4476 -154.17446075
|
||
|
|
-0.4706 -154.17507981
|
||
|
|
-0.4879 -154.17601606
|
||
|
|
-0.5010 -154.17773018
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 730
|
||
|
|
* Number of unique beta determinants 730
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.352440 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.791766 s ] [ CPU TIME: 2384.458505 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 2868
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.6084661930799484E-02
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -153.8732218252 0.000041 0.223E-01
|
||
|
|
2 -153.9259837396 0.000006 0.139E-02
|
||
|
|
3 -153.9267369608 0.000001 0.119E-03
|
||
|
|
4 -153.9268377251 0.000000 0.252E-05
|
||
|
|
5 -153.9268418904 0.000000 0.124E-06
|
||
|
|
6 -153.9268420811 0.000000 0.335E-08
|
||
|
|
7 -153.9268420872 0.000000 0.819E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.356449 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.841210 s ] [ CPU TIME: 2387.920130 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.356449 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.841513 s ] [ CPU TIME: 2387.942401 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.9268420871686
|
||
|
|
* S^2 of state 1 0.3823916505126277E-10
|
||
|
|
* Saved determinants 2868
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.356613 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.961704 s ] [ CPU TIME: 2394.623937 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2864
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.356613 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.961998 s ] [ CPU TIME: 2394.645688 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2864
|
||
|
|
* Number of comb teeth 75
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.9268420871686
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.356613 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.971195 s ] [ CPU TIME: 2395.287308 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2864
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.356613 GB ] [ VIRT MEM : 8.771038 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.971477 s ] [ CPU TIME: 2395.307785 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2864
|
||
|
|
* Number of comb teeth 75
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 2864
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3988965332508087E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1791625386 0.441E-03 0.8951611873 0.0765617354 6.0068
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 2868
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.363480 GB ] [ VIRT MEM : 8.774982 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 46.534050 s ] [ CPU TIME: 2853.119413 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2864
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.363480 GB ] [ VIRT MEM : 8.774982 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 46.534345 s ] [ CPU TIME: 2853.139623 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2864
|
||
|
|
* Number of comb teeth 75
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.5796869908998422
|
||
|
|
|
||
|
|
Summary at N_det = 2868
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.92684209
|
||
|
|
# PT2 -0.25174410 0.00018693
|
||
|
|
# rPT2 -0.23387045 0.00017366
|
||
|
|
#
|
||
|
|
# E+PT2 -154.17858619 0.00018693
|
||
|
|
# E+rPT2 -154.16071253 0.00017366
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 2868
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 652
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.823916505126277E-011
|
||
|
|
E = -153.926842087169
|
||
|
|
Variance = 0.892787408584553
|
||
|
|
PT norm = 0.276451571715138
|
||
|
|
PT2 = -0.251744104102044
|
||
|
|
rPT2 = -0.233870445067002
|
||
|
|
E+PT2 = -154.178586191271 +/- 1.869333957419523E-004
|
||
|
|
E+rPT2 = -154.160712532236 +/- 1.736612526279276E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.433364969535
|
||
|
|
Vee = 149.250533250973
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.806170024349
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2827 -154.18373761
|
||
|
|
-0.3324 -154.18298822
|
||
|
|
-0.3782 -154.17817418
|
||
|
|
-0.4148 -154.17679522
|
||
|
|
-0.4476 -154.17703205
|
||
|
|
-0.4706 -154.17708712
|
||
|
|
-0.4879 -154.17749651
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 1263
|
||
|
|
* Number of unique beta determinants 1263
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.363808 GB ] [ VIRT MEM : 8.774982 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 46.593714 s ] [ CPU TIME: 2857.148460 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 5739
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1146675646305084E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -153.9268663022 0.000014 0.192E-01
|
||
|
|
2 -153.9780872125 0.000005 0.117E-02
|
||
|
|
3 -153.9788510244 0.000001 0.116E-03
|
||
|
|
4 -153.9789646301 0.000000 0.191E-05
|
||
|
|
5 -153.9789684467 0.000000 0.777E-07
|
||
|
|
6 -153.9789685829 0.000000 0.366E-08
|
||
|
|
7 -153.9789685895 0.000000 0.154E-09
|
||
|
|
8 -153.9789685898 0.000000 0.570E-11
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.370739 GB ] [ VIRT MEM : 8.778851 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 46.673204 s ] [ CPU TIME: 2862.772747 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.369999 GB ] [ VIRT MEM : 8.777557 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 46.673677 s ] [ CPU TIME: 2862.806104 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.9789685898464
|
||
|
|
* S^2 of state 1 0.1561693933385079E-11
|
||
|
|
* Saved determinants 5739
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.369999 GB ] [ VIRT MEM : 8.777557 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 46.966484 s ] [ CPU TIME: 2879.793319 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5734
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.369999 GB ] [ VIRT MEM : 8.777557 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 46.966792 s ] [ CPU TIME: 2879.815845 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5734
|
||
|
|
* Number of comb teeth 90
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.9789685898464
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.370483 GB ] [ VIRT MEM : 8.777557 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 46.974869 s ] [ CPU TIME: 2880.386485 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5734
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.370483 GB ] [ VIRT MEM : 8.777557 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 46.975158 s ] [ CPU TIME: 2880.407561 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5734
|
||
|
|
* Number of comb teeth 90
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 5734
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7098422266542911E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1765487555 0.329E-03 0.7572824956 0.0552909843 11.1622
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 5739
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.413113 GB ] [ VIRT MEM : 8.818153 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 58.884881 s ] [ CPU TIME: 3719.532150 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5734
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.413113 GB ] [ VIRT MEM : 8.818153 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 58.885177 s ] [ CPU TIME: 3719.554502 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5734
|
||
|
|
* Number of comb teeth 90
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.6663998208945876
|
||
|
|
|
||
|
|
Summary at N_det = 5739
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -153.97896859
|
||
|
|
# PT2 -0.19795323 0.00015736
|
||
|
|
# rPT2 -0.18756293 0.00014910
|
||
|
|
#
|
||
|
|
# E+PT2 -154.17692182 0.00015736
|
||
|
|
# E+rPT2 -154.16653152 0.00014910
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 5739
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 1289
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.561693933385079E-012
|
||
|
|
E = -153.978968589846
|
||
|
|
Variance = 0.758561629246651
|
||
|
|
PT norm = 0.235364194948001
|
||
|
|
PT2 = -0.197953226551829
|
||
|
|
rPT2 = -0.187562933233848
|
||
|
|
E+PT2 = -154.176921816398 +/- 1.573641421566016E-004
|
||
|
|
E+rPT2 = -154.166531523080 +/- 1.491043142001656E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.428826685375
|
||
|
|
Vee = 149.170759695140
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.829278793345
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2339 -154.19010064
|
||
|
|
-0.2827 -154.18723607
|
||
|
|
-0.3324 -154.18564721
|
||
|
|
-0.3782 -154.18210857
|
||
|
|
-0.4148 -154.18051795
|
||
|
|
-0.4476 -154.18013359
|
||
|
|
-0.4706 -154.17983445
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 2299
|
||
|
|
* Number of unique beta determinants 2299
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.413837 GB ] [ VIRT MEM : 8.818153 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 58.955488 s ] [ CPU TIME: 3724.475525 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 11480
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.2214099466800690E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -153.9789804846 0.000006 0.154E-01
|
||
|
|
2 -154.0238494192 0.000003 0.595E-03
|
||
|
|
3 -154.0246117224 0.000000 0.100E-03
|
||
|
|
4 -154.0246826947 0.000000 0.428E-05
|
||
|
|
5 -154.0246885736 0.000000 0.186E-06
|
||
|
|
6 -154.0246889151 0.000000 0.689E-08
|
||
|
|
7 -154.0246889303 0.000000 0.305E-09
|
||
|
|
8 -154.0246889310 0.000000 0.157E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.426552 GB ] [ VIRT MEM : 8.831005 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59.131515 s ] [ CPU TIME: 3737.084191 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.423561 GB ] [ VIRT MEM : 8.825867 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59.132294 s ] [ CPU TIME: 3737.140991 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0246889310383
|
||
|
|
* S^2 of state 1 0.4618866128568059E-11
|
||
|
|
* Saved determinants 11480
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.419624 GB ] [ VIRT MEM : 8.820728 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59.516880 s ] [ CPU TIME: 3757.331736 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 11464
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.419624 GB ] [ VIRT MEM : 8.820728 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59.517191 s ] [ CPU TIME: 3757.354918 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 11464
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* PT2 Energy denominator -154.0246889310383
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.420555 GB ] [ VIRT MEM : 8.820728 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59.525863 s ] [ CPU TIME: 3757.976676 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 11464
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.420555 GB ] [ VIRT MEM : 8.820728 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59.526167 s ] [ CPU TIME: 3757.999269 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 11464
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 11784
|
||
|
|
* Number of fragmented tasks 320
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1331984671950340
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1766112217 0.372E-03 0.6294028156 0.0391073155 11.0287
|
||
|
|
14 -154.1765661350 0.134E-03 0.6299996585 0.0390587288 13.0693
|
||
|
|
18 -154.1766718099 0.147E-03 0.6305049735 0.0390820258 14.2293
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 11480
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.553207 GB ] [ VIRT MEM : 8.939602 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 74.374852 s ] [ CPU TIME: 4811.958144 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 11464
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.553207 GB ] [ VIRT MEM : 8.939602 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 74.375156 s ] [ CPU TIME: 4811.980519 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 11464
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.7418808167239207
|
||
|
|
|
||
|
|
Summary at N_det = 11480
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.02468893
|
||
|
|
# PT2 -0.15198288 0.00014702
|
||
|
|
# rPT2 -0.14626649 0.00014149
|
||
|
|
#
|
||
|
|
# E+PT2 -154.17667181 0.00014702
|
||
|
|
# E+rPT2 -154.17095542 0.00014149
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 11480
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 2500
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 4.618866128568059E-012
|
||
|
|
E = -154.024688931038
|
||
|
|
Variance = 0.630504973548780
|
||
|
|
PT norm = 0.197691744335879
|
||
|
|
PT2 = -0.151982878899294
|
||
|
|
rPT2 = -0.146266488235533
|
||
|
|
E+PT2 = -154.176671809938 +/- 1.470237676593385E-004
|
||
|
|
E+rPT2 = -154.170955419274 +/- 1.414938994341439E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.459335013125
|
||
|
|
Vee = 149.123694428298
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.861132046744
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1876 -154.18662427
|
||
|
|
-0.2339 -154.18822544
|
||
|
|
-0.2827 -154.18729703
|
||
|
|
-0.3324 -154.18631402
|
||
|
|
-0.3782 -154.18388346
|
||
|
|
-0.4148 -154.18254024
|
||
|
|
-0.4476 -154.18202944
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 4332
|
||
|
|
* Number of unique beta determinants 4332
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.556217 GB ] [ VIRT MEM : 8.939602 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 74.488002 s ] [ CPU TIME: 4819.892490 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 22966
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.4337956383824348E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.0246909301 0.000001 0.100E-01
|
||
|
|
2 -154.0570510089 0.000001 0.395E-03
|
||
|
|
3 -154.0577352530 0.000000 0.525E-04
|
||
|
|
4 -154.0577919782 0.000000 0.615E-05
|
||
|
|
5 -154.0577989944 0.000000 0.792E-06
|
||
|
|
6 -154.0577999403 0.000000 0.338E-07
|
||
|
|
7 -154.0578000086 0.000000 0.192E-08
|
||
|
|
8 -154.0578000125 0.000000 0.104E-09
|
||
|
|
9 -154.0578000127 0.000000 0.571E-11
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.584164 GB ] [ VIRT MEM : 8.968449 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.019921 s ] [ CPU TIME: 4858.095650 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.574074 GB ] [ VIRT MEM : 8.952564 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.021591 s ] [ CPU TIME: 4858.216431 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0578000127418
|
||
|
|
* S^2 of state 1 0.2324832926208627E-11
|
||
|
|
* Saved determinants 22966
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.569675 GB ] [ VIRT MEM : 8.944084 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.440826 s ] [ CPU TIME: 4877.265154 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 22938
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.569675 GB ] [ VIRT MEM : 8.944084 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.441167 s ] [ CPU TIME: 4877.290320 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 22938
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* PT2 Energy denominator -154.0578000127418
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.569977 GB ] [ VIRT MEM : 8.946838 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.453987 s ] [ CPU TIME: 4878.210037 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 22938
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.569977 GB ] [ VIRT MEM : 8.946838 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 75.454309 s ] [ CPU TIME: 4878.233977 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 22938
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* Number of tasks 23582
|
||
|
|
* Number of fragmented tasks 322
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2576331766694784
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1776412100 0.111E-02 0.5299139299 0.0288086067 14.4945
|
||
|
|
12 -154.1777716937 0.305E-03 0.5311566485 0.0288228748 15.9467
|
||
|
|
14 -154.1776393705 0.279E-03 0.5304624463 0.0287962639 17.4862
|
||
|
|
15 -154.1776889499 0.290E-03 0.5304835403 0.0288150720 18.7995
|
||
|
|
19 -154.1776234909 0.284E-03 0.5302033319 0.0288005291 20.0557
|
||
|
|
20 -154.1776120732 0.266E-03 0.5302935921 0.0287914628 21.3656
|
||
|
|
24 -154.1775579351 0.247E-03 0.5299558534 0.0287807978 22.9491
|
||
|
|
27 -154.1775761866 0.244E-03 0.5300041098 0.0287856364 24.2251
|
||
|
|
30 -154.1774521658 0.219E-03 0.5294497824 0.0287578723 26.6256
|
||
|
|
33 -154.1774353088 0.176E-03 0.5292034662 0.0287600509 28.1142
|
||
|
|
36 -154.1774323810 0.169E-03 0.5291599255 0.0287598654 29.2359
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 22966
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.803158 GB ] [ VIRT MEM : 9.157238 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 104.777713 s ] [ CPU TIME: 6963.658314 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 22938
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.803158 GB ] [ VIRT MEM : 9.157238 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 104.778140 s ] [ CPU TIME: 6963.689587 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 22938
|
||
|
|
* 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 0.7959127154677164
|
||
|
|
|
||
|
|
Summary at N_det = 22966
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.05780001
|
||
|
|
# PT2 -0.11963237 0.00016910
|
||
|
|
# rPT2 -0.11628794 0.00016437
|
||
|
|
#
|
||
|
|
# E+PT2 -154.17743238 0.00016910
|
||
|
|
# E+rPT2 -154.17408796 0.00016437
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 22966
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 4875
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.324832926208627E-012
|
||
|
|
E = -154.057800012742
|
||
|
|
Variance = 0.529159925490565
|
||
|
|
PT norm = 0.169587338430919
|
||
|
|
PT2 = -0.119632368219987
|
||
|
|
rPT2 = -0.116287942646926
|
||
|
|
E+PT2 = -154.177432380962 +/- 1.690958242247874E-004
|
||
|
|
E+rPT2 = -154.174087955389 +/- 1.643686052684982E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.451795545999
|
||
|
|
Vee = 149.064850947712
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.879324978500
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1463 -154.18623918
|
||
|
|
-0.1876 -154.18644192
|
||
|
|
-0.2339 -154.18747385
|
||
|
|
-0.2827 -154.18708262
|
||
|
|
-0.3324 -154.18645693
|
||
|
|
-0.3782 -154.18470669
|
||
|
|
-0.4148 -154.18362307
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 8675
|
||
|
|
* Number of unique beta determinants 8675
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.804703 GB ] [ VIRT MEM : 9.157238 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 104.995916 s ] [ CPU TIME: 6979.102788 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 46000
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.8675722777843475E-01
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.0578007166 0.000000 0.599E-02
|
||
|
|
2 -154.0782875111 0.000001 0.319E-03
|
||
|
|
3 -154.0788520676 0.000000 0.499E-04
|
||
|
|
4 -154.0789313416 0.000000 0.973E-05
|
||
|
|
5 -154.0789460977 0.000000 0.222E-05
|
||
|
|
6 -154.0789486463 0.000000 0.912E-07
|
||
|
|
7 -154.0789488381 0.000000 0.551E-08
|
||
|
|
8 -154.0789488502 0.000000 0.431E-09
|
||
|
|
9 -154.0789488511 0.000000 0.438E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.854931 GB ] [ VIRT MEM : 9.214062 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 106.447442 s ] [ CPU TIME: 7083.353964 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.834396 GB ] [ VIRT MEM : 9.182316 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 106.450391 s ] [ CPU TIME: 7083.566347 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0789488511332
|
||
|
|
* S^2 of state 1 0.7292752032747830E-11
|
||
|
|
* Saved determinants 46000
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.817993 GB ] [ VIRT MEM : 9.161316 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 107.103838 s ] [ CPU TIME: 7111.100977 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 45880
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.817993 GB ] [ VIRT MEM : 9.161316 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 107.104232 s ] [ CPU TIME: 7111.129656 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 45880
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* PT2 Energy denominator -154.0789488511332
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.823921 GB ] [ VIRT MEM : 9.166809 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 107.125979 s ] [ CPU TIME: 7112.668878 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 45880
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.823921 GB ] [ VIRT MEM : 9.166809 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 107.126360 s ] [ CPU TIME: 7112.696636 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 45880
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 5
|
||
|
|
* Number of tasks 50686
|
||
|
|
* Number of fragmented tasks 3858
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.5071722403168678
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1773926891 0.763E-03 0.4551966231 0.0225563748 15.2864
|
||
|
|
6 -154.1775148128 0.350E-03 0.4568533160 0.0225540034 16.4773
|
||
|
|
8 -154.1784079969 0.632E-03 0.4614486259 0.0227335811 19.5003
|
||
|
|
9 -154.1787244663 0.641E-03 0.4626203786 0.0228178499 20.9836
|
||
|
|
12 -154.1788679420 0.484E-03 0.4633652085 0.0228514282 22.4504
|
||
|
|
14 -154.1785838426 0.395E-03 0.4623574107 0.0227675199 24.1224
|
||
|
|
17 -154.1786245958 0.344E-03 0.4625471041 0.0227788605 25.5313
|
||
|
|
19 -154.1785324925 0.318E-03 0.4621349516 0.0227559074 27.4674
|
||
|
|
20 -154.1785484950 0.302E-03 0.4623442224 0.0227543486 28.7214
|
||
|
|
23 -154.1784307943 0.260E-03 0.4617768429 0.0227298039 30.3913
|
||
|
|
25 -154.1784988977 0.244E-03 0.4619893786 0.0227489051 32.3365
|
||
|
|
28 -154.1784070390 0.221E-03 0.4615169867 0.0227302148 34.1043
|
||
|
|
30 -154.1784979173 0.227E-03 0.4620015986 0.0227472901 36.5462
|
||
|
|
32 -154.1784523707 0.206E-03 0.4616524811 0.0227424433 37.7385
|
||
|
|
34 -154.1784577816 0.192E-03 0.4617657046 0.0227395498 40.4193
|
||
|
|
39 -154.1784809500 0.179E-03 0.4621017748 0.0227364813 41.8427
|
||
|
|
41 -154.1785174846 0.179E-03 0.4623261919 0.0227433492 42.8573
|
||
|
|
42 -154.1785281751 0.175E-03 0.4623326810 0.0227465582 44.1434
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 46000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.219536 GB ] [ VIRT MEM : 9.498348 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 152.633163 s ] [ CPU TIME: 10356.196639 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 45880
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.219536 GB ] [ VIRT MEM : 9.498348 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 152.633625 s ] [ CPU TIME: 10356.229931 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 45880
|
||
|
|
* 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 0.8297882876852434
|
||
|
|
|
||
|
|
Summary at N_det = 46000
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.07894885
|
||
|
|
# PT2 -0.09957932 0.00017500
|
||
|
|
# rPT2 -0.09736461 0.00017111
|
||
|
|
#
|
||
|
|
# E+PT2 -154.17852818 0.00017500
|
||
|
|
# E+rPT2 -154.17631347 0.00017111
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 46000
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 9241
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 7.292752032747830E-012
|
||
|
|
E = -154.078948851133
|
||
|
|
Variance = 0.462332681020978
|
||
|
|
PT norm = 0.150819621275645
|
||
|
|
PT2 = -9.957932396961219E-002
|
||
|
|
rPT2 = -9.736461411182330E-002
|
||
|
|
E+PT2 = -154.178528175103 +/- 1.750000870500720E-004
|
||
|
|
E+rPT2 = -154.176313465245 +/- 1.711079696661261E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.468793519055
|
||
|
|
Vee = 149.036277581406
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.903747479471
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1163 -154.18776419
|
||
|
|
-0.1463 -154.18687542
|
||
|
|
-0.1876 -154.18672558
|
||
|
|
-0.2339 -154.18736577
|
||
|
|
-0.2827 -154.18710433
|
||
|
|
-0.3324 -154.18662796
|
||
|
|
-0.3782 -154.18525635
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 16756
|
||
|
|
* Number of unique beta determinants 16756
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.224133 GB ] [ VIRT MEM : 9.498348 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 153.185037 s ] [ CPU TIME: 10395.232851 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 92001
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1716364361345768
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.0789493900 0.000000 0.351E-02
|
||
|
|
2 -154.0910803251 0.000001 0.274E-03
|
||
|
|
3 -154.0914457557 0.000000 0.632E-04
|
||
|
|
4 -154.0915267343 0.000000 0.894E-05
|
||
|
|
5 -154.0915442003 0.000000 0.190E-05
|
||
|
|
6 -154.0915472546 0.000000 0.158E-06
|
||
|
|
7 -154.0915475901 0.000000 0.146E-07
|
||
|
|
8 -154.0915476227 0.000000 0.147E-08
|
||
|
|
9 -154.0915476260 0.000000 0.164E-09
|
||
|
|
10 -154.0915476264 0.000000 0.193E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.317093 GB ] [ VIRT MEM : 9.607876 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 157.741660 s ] [ CPU TIME: 10718.706344 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.272053 GB ] [ VIRT MEM : 9.545368 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 157.748071 s ] [ CPU TIME: 10719.168812 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0915476263587
|
||
|
|
* S^2 of state 1 0.1419926276644768E-11
|
||
|
|
* Saved determinants 92001
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.237984 GB ] [ VIRT MEM : 9.506012 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 158.940942 s ] [ CPU TIME: 10766.112921 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 91587
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.237984 GB ] [ VIRT MEM : 9.506012 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 158.941439 s ] [ CPU TIME: 10766.149637 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 91587
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 10
|
||
|
|
* PT2 Energy denominator -154.0915476263587
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.248894 GB ] [ VIRT MEM : 9.516968 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 158.979613 s ] [ CPU TIME: 10768.890287 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 91587
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.248894 GB ] [ VIRT MEM : 9.516968 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 158.980120 s ] [ CPU TIME: 10768.927104 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 91587
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 10
|
||
|
|
* Number of tasks 102363
|
||
|
|
* Number of fragmented tasks 4282
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 1.005558526106179
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1803636717 0.232E-02 0.4264735551 0.0195228516 18.1585
|
||
|
|
4 -154.1806578969 0.163E-02 0.4281527893 0.0195914379 19.3060
|
||
|
|
5 -154.1798762135 0.150E-02 0.4245365881 0.0194103887 21.7745
|
||
|
|
6 -154.1795767085 0.122E-02 0.4231995185 0.0193380294 24.3055
|
||
|
|
7 -154.1799968186 0.110E-02 0.4257999413 0.0194171387 26.5285
|
||
|
|
8 -154.1798691176 0.902E-03 0.4249707124 0.0193977333 29.5520
|
||
|
|
9 -154.1801868398 0.861E-03 0.4266889669 0.0194558868 31.5166
|
||
|
|
12 -154.1802149200 0.587E-03 0.4273924765 0.0194351170 34.0235
|
||
|
|
13 -154.1800904628 0.569E-03 0.4266159623 0.0194198499 36.0525
|
||
|
|
14 -154.1801479406 0.507E-03 0.4265251011 0.0194495002 37.2815
|
||
|
|
17 -154.1802312407 0.420E-03 0.4267119772 0.0194753468 38.8859
|
||
|
|
19 -154.1800233806 0.398E-03 0.4259067377 0.0194210366 41.2673
|
||
|
|
20 -154.1799160435 0.374E-03 0.4253993327 0.0193979990 42.4069
|
||
|
|
23 -154.1797525178 0.333E-03 0.4246250996 0.0193645893 43.9465
|
||
|
|
24 -154.1798656424 0.338E-03 0.4252883468 0.0193823719 45.7455
|
||
|
|
27 -154.1798216289 0.313E-03 0.4248067677 0.0193824538 49.9555
|
||
|
|
28 -154.1798619347 0.305E-03 0.4250503490 0.0193901441 51.9419
|
||
|
|
30 -154.1799973463 0.330E-03 0.4256306970 0.0194229336 55.1813
|
||
|
|
33 -154.1799834574 0.300E-03 0.4253809628 0.0194266574 56.3252
|
||
|
|
34 -154.1800075556 0.292E-03 0.4255370986 0.0194304433 59.0115
|
||
|
|
39 -154.1800852566 0.241E-03 0.4258914961 0.0194487835 60.5848
|
||
|
|
41 -154.1800993164 0.222E-03 0.4259978132 0.0194508435 61.6474
|
||
|
|
43 -154.1801233131 0.210E-03 0.4261322869 0.0194544363 64.6495
|
||
|
|
44 -154.1801003256 0.205E-03 0.4260955385 0.0194470010 66.2444
|
||
|
|
48 -154.1801027751 0.189E-03 0.4260488119 0.0194499198 67.9416
|
||
|
|
49 -154.1800820514 0.187E-03 0.4258942568 0.0194470679 69.3546
|
||
|
|
52 -154.1799589235 0.198E-03 0.4252190114 0.0194233858 70.4866
|
||
|
|
56 -154.1798474990 0.195E-03 0.4246080017 0.0194021310 72.2745
|
||
|
|
59 -154.1798870642 0.185E-03 0.4248707797 0.0194075384 73.6836
|
||
|
|
60 -154.1798594974 0.183E-03 0.4247555697 0.0194013254 74.8485
|
||
|
|
67 -154.1799268945 0.164E-03 0.4250947943 0.0194135437 77.0921
|
||
|
|
71 -154.1799184028 0.149E-03 0.4249322067 0.0194152764 78.5604
|
||
|
|
74 -154.1799387622 0.147E-03 0.4250369862 0.0194188495 81.5877
|
||
|
|
80 -154.1799183811 0.139E-03 0.4249674111 0.0194134809 83.6368
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 92001
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.245197 GB ] [ VIRT MEM : 10.394703 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 245.457748 s ] [ CPU TIME: 16941.598019 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 91587
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.245197 GB ] [ VIRT MEM : 10.394703 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 245.458702 s ] [ CPU TIME: 16941.666191 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 91587
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 10
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8489038037722534
|
||
|
|
|
||
|
|
Summary at N_det = 92001
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.09154763
|
||
|
|
# PT2 -0.08841062 0.00014017
|
||
|
|
# rPT2 -0.08672637 0.00013750
|
||
|
|
#
|
||
|
|
# E+PT2 -154.17995825 0.00014017
|
||
|
|
# E+rPT2 -154.17827400 0.00013750
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 92001
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 15973
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.419926276644768E-012
|
||
|
|
E = -154.091547626359
|
||
|
|
Variance = 0.425192638446140
|
||
|
|
PT norm = 0.139356474064643
|
||
|
|
PT2 = -8.841061937276544E-002
|
||
|
|
rPT2 = -8.672637352386346E-002
|
||
|
|
E+PT2 = -154.179958245731 +/- 1.401735080698700E-004
|
||
|
|
E+rPT2 = -154.178273999883 +/- 1.375031654032578E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.458551751258
|
||
|
|
Vee = 148.998169151754
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.919015366100
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0974 -154.19425691
|
||
|
|
-0.1163 -154.19012340
|
||
|
|
-0.1463 -154.18826284
|
||
|
|
-0.1876 -154.18759073
|
||
|
|
-0.2339 -154.18784550
|
||
|
|
-0.2827 -154.18753103
|
||
|
|
-0.3324 -154.18707165
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 30613
|
||
|
|
* Number of unique alpha determinants 30613
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.237217 GB ] [ VIRT MEM : 10.385246 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 246.521434 s ] [ CPU TIME: 17017.608546 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 184008
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3345921561121941
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.0915476754 0.000000 0.231E-02
|
||
|
|
2 -154.0997898969 0.000000 0.218E-03
|
||
|
|
3 -154.1000191425 0.000000 0.439E-04
|
||
|
|
4 -154.1000798446 0.000000 0.500E-05
|
||
|
|
5 -154.1000931878 0.000000 0.891E-06
|
||
|
|
6 -154.1000952834 0.000000 0.112E-06
|
||
|
|
7 -154.1000955334 0.000000 0.131E-07
|
||
|
|
8 -154.1000955615 0.000000 0.160E-08
|
||
|
|
9 -154.1000955651 0.000000 0.206E-09
|
||
|
|
10 -154.1000955656 0.000000 0.232E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.453827 GB ] [ VIRT MEM : 10.635693 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 256.451683 s ] [ CPU TIME: 17720.377746 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.363426 GB ] [ VIRT MEM : 10.511662 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 256.472583 s ] [ CPU TIME: 17721.880006 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1000955656121
|
||
|
|
* S^2 of state 1 0.5220444624911874E-11
|
||
|
|
* Saved determinants 184008
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.282894 GB ] [ VIRT MEM : 10.429138 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 258.697239 s ] [ CPU TIME: 17783.914667 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 182556
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.282894 GB ] [ VIRT MEM : 10.429138 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 258.697999 s ] [ CPU TIME: 17783.968466 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 182556
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 19
|
||
|
|
* PT2 Energy denominator -154.1000955656121
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.291428 GB ] [ VIRT MEM : 10.440166 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 258.802209 s ] [ CPU TIME: 17791.312958 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 182556
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.291428 GB ] [ VIRT MEM : 10.440166 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 258.802918 s ] [ CPU TIME: 17791.363805 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 182556
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 19
|
||
|
|
* Number of tasks 201804
|
||
|
|
* Number of fragmented tasks 4711
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 2.002336286455393
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1821064077 0.141E-02 0.4057089492 0.0174532221 32.2848
|
||
|
|
5 -154.1811773321 0.123E-02 0.4011610825 0.0172526178 34.6522
|
||
|
|
6 -154.1810689975 0.954E-03 0.3995498762 0.0172753456 38.5863
|
||
|
|
7 -154.1808978214 0.846E-03 0.3987743330 0.0172383319 45.2728
|
||
|
|
9 -154.1807081817 0.691E-03 0.3973571417 0.0172244470 47.5247
|
||
|
|
11 -154.1803016571 0.626E-03 0.3947419314 0.0171657164 53.3507
|
||
|
|
15 -154.1803628556 0.491E-03 0.3951860334 0.0171729335 57.6600
|
||
|
|
17 -154.1801945443 0.501E-03 0.3942082406 0.0171436284 61.3397
|
||
|
|
20 -154.1800849930 0.404E-03 0.3943450754 0.0170948441 63.0798
|
||
|
|
21 -154.1800218743 0.389E-03 0.3942613281 0.0170720729 65.4739
|
||
|
|
23 -154.1801285098 0.336E-03 0.3947874808 0.0170947381 66.6357
|
||
|
|
25 -154.1801242211 0.337E-03 0.3948540227 0.0170898720 69.7072
|
||
|
|
26 -154.1802637287 0.353E-03 0.3955506460 0.0171183267 72.9107
|
||
|
|
27 -154.1803591147 0.376E-03 0.3960186124 0.0171384116 74.2378
|
||
|
|
29 -154.1804178307 0.369E-03 0.3963608889 0.0171494524 76.4107
|
||
|
|
30 -154.1803513161 0.360E-03 0.3960465045 0.0171344563 77.6087
|
||
|
|
31 -154.1803788589 0.344E-03 0.3962665176 0.0171371397 80.4169
|
||
|
|
32 -154.1804233936 0.339E-03 0.3965072966 0.0171450571 81.7637
|
||
|
|
33 -154.1805606216 0.357E-03 0.3972121852 0.0171719841 86.0968
|
||
|
|
38 -154.1806750119 0.304E-03 0.3976023498 0.0172013439 89.0667
|
||
|
|
41 -154.1806426346 0.284E-03 0.3974353700 0.0171944877 90.9077
|
||
|
|
44 -154.1806852326 0.268E-03 0.3975305137 0.0172086563 94.9187
|
||
|
|
49 -154.1807191399 0.233E-03 0.3977292273 0.0172141120 98.8195
|
||
|
|
51 -154.1806671523 0.227E-03 0.3973987353 0.0172053944 100.1560
|
||
|
|
52 -154.1807365914 0.235E-03 0.3977395778 0.0172200505 101.6057
|
||
|
|
54 -154.1807957746 0.231E-03 0.3980404171 0.0172314345 102.7109
|
||
|
|
55 -154.1808440544 0.231E-03 0.3982962164 0.0172402440 104.7454
|
||
|
|
61 -154.1807943977 0.222E-03 0.3981147123 0.0172274805 108.5347
|
||
|
|
63 -154.1808425433 0.217E-03 0.3983361469 0.0172373182 109.7477
|
||
|
|
71 -154.1808956722 0.209E-03 0.3985094079 0.0172519755 111.3081
|
||
|
|
74 -154.1808584478 0.204E-03 0.3983482332 0.0172431029 116.1977
|
||
|
|
77 -154.1808049016 0.198E-03 0.3980535582 0.0172320977 119.1070
|
||
|
|
85 -154.1807628561 0.192E-03 0.3978295917 0.0172235035 121.1988
|
||
|
|
86 -154.1807350208 0.192E-03 0.3977147458 0.0172168464 123.0970
|
||
|
|
89 -154.1807058933 0.187E-03 0.3976357591 0.0172088222 124.6460
|
||
|
|
91 -154.1806817377 0.184E-03 0.3975350339 0.0172032417 127.7060
|
||
|
|
103 -154.1806074610 0.170E-03 0.3972167003 0.0171847849 131.6141
|
||
|
|
105 -154.1806378778 0.176E-03 0.3973906654 0.0171901408 132.9584
|
||
|
|
109 -154.1806622834 0.169E-03 0.3974598515 0.0171969106 137.1031
|
||
|
|
113 -154.1806247390 0.164E-03 0.3972563901 0.0171893089 139.1287
|
||
|
|
115 -154.1806161860 0.163E-03 0.3971920720 0.0171880444 140.5707
|
||
|
|
123 -154.1806602496 0.161E-03 0.3973377302 0.0171994471 145.8173
|
||
|
|
131 -154.1806738799 0.153E-03 0.3973337044 0.0172045951 151.9857
|
||
|
|
142 -154.1806649152 0.145E-03 0.3973074939 0.0172023662 156.1437
|
||
|
|
146 -154.1806332006 0.141E-03 0.3971706862 0.0171951343 158.0053
|
||
|
|
154 -154.1806237945 0.137E-03 0.3972029453 0.0171905573 160.8737
|
||
|
|
155 -154.1806267310 0.135E-03 0.3971595715 0.0171932902 163.8891
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 184008
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.172157 GB ] [ VIRT MEM : 11.091248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 423.326368 s ] [ CPU TIME: 29548.070740 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 182556
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.172157 GB ] [ VIRT MEM : 11.091248 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 423.327095 s ] [ CPU TIME: 29548.123608 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 182556
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 19
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8623370786815183
|
||
|
|
|
||
|
|
Summary at N_det = 184008
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.10009557
|
||
|
|
# PT2 -0.08051008 0.00013269
|
||
|
|
# rPT2 -0.07914962 0.00013045
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18060565 0.00013269
|
||
|
|
# E+rPT2 -154.17924519 0.00013045
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 184008
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 25615
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 5.220444624911874E-012
|
||
|
|
E = -154.100095565612
|
||
|
|
Variance = 0.397077136095328
|
||
|
|
PT norm = 0.131104821735646
|
||
|
|
PT2 = -8.051008446187072E-002
|
||
|
|
rPT2 = -7.914962319905719E-002
|
||
|
|
E+PT2 = -154.180605650074 +/- 1.326872053358787E-004
|
||
|
|
E+rPT2 = -154.179245188811 +/- 1.304450538819706E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.451979042704
|
||
|
|
Vee = 148.971746664204
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.930317205843
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0867 -154.18939060
|
||
|
|
-0.0974 -154.19219995
|
||
|
|
-0.1163 -154.19035823
|
||
|
|
-0.1463 -154.18877742
|
||
|
|
-0.1876 -154.18803246
|
||
|
|
-0.2339 -154.18812675
|
||
|
|
-0.2827 -154.18780439
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 54286
|
||
|
|
* Number of unique alpha determinants 54286
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.255413 GB ] [ VIRT MEM : 11.178139 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 425.768580 s ] [ CPU TIME: 29723.227900 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 368086
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.6486507318913937
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1000956602 0.000000 0.182E-02
|
||
|
|
2 -154.1067885896 0.000000 0.173E-03
|
||
|
|
3 -154.1069561722 0.000000 0.261E-04
|
||
|
|
4 -154.1069936863 0.000000 0.245E-05
|
||
|
|
5 -154.1070000642 0.000000 0.492E-06
|
||
|
|
6 -154.1070012343 0.000000 0.891E-07
|
||
|
|
7 -154.1070014270 0.000000 0.103E-07
|
||
|
|
8 -154.1070014519 0.000000 0.171E-08
|
||
|
|
9 -154.1070014556 0.000000 0.265E-09
|
||
|
|
10 -154.1070014562 0.000000 0.408E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.634327 GB ] [ VIRT MEM : 11.622425 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 448.785979 s ] [ CPU TIME: 31305.362512 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.288944 GB ] [ VIRT MEM : 11.210793 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 448.867239 s ] [ CPU TIME: 31311.197411 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1070014561750
|
||
|
|
* S^2 of state 1 0.1025007404647622E-10
|
||
|
|
* Saved determinants 368086
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.294556 GB ] [ VIRT MEM : 11.210793 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 453.076065 s ] [ CPU TIME: 31396.841819 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 364195
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.294556 GB ] [ VIRT MEM : 11.210793 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 453.077188 s ] [ CPU TIME: 31396.923229 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 364195
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 37
|
||
|
|
* PT2 Energy denominator -154.1070014561750
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.347683 GB ] [ VIRT MEM : 11.265621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 453.246997 s ] [ CPU TIME: 31409.118234 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 364195
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.347683 GB ] [ VIRT MEM : 11.265621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 453.248079 s ] [ CPU TIME: 31409.196696 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 364195
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 37
|
||
|
|
* Number of tasks 399593
|
||
|
|
* Number of fragmented tasks 4953
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 3.996575123257935
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1803173181 0.627E-03 0.3683666855 0.0153426873 51.8913
|
||
|
|
4 -154.1802870058 0.460E-03 0.3689723427 0.0152971072 59.0059
|
||
|
|
6 -154.1803457279 0.462E-03 0.3701327773 0.0152716909 64.9570
|
||
|
|
7 -154.1808645262 0.654E-03 0.3722610155 0.0153980746 71.1434
|
||
|
|
9 -154.1811156163 0.533E-03 0.3735129943 0.0154547402 76.4985
|
||
|
|
10 -154.1810209294 0.498E-03 0.3729161478 0.0154365383 78.6922
|
||
|
|
13 -154.1812070245 0.422E-03 0.3739479628 0.0154677900 82.8270
|
||
|
|
14 -154.1813440552 0.438E-03 0.3743536488 0.0155060212 85.3680
|
||
|
|
15 -154.1814041891 0.418E-03 0.3744924174 0.0155259061 87.4074
|
||
|
|
18 -154.1814529046 0.375E-03 0.3747787083 0.0155336446 89.7604
|
||
|
|
19 -154.1813915548 0.360E-03 0.3744025659 0.0155244602 97.3653
|
||
|
|
22 -154.1813860505 0.434E-03 0.3744968621 0.0155164048 109.0889
|
||
|
|
27 -154.1810806030 0.420E-03 0.3726070840 0.0154670930 110.7310
|
||
|
|
28 -154.1810699509 0.405E-03 0.3727342770 0.0154585027 115.8130
|
||
|
|
32 -154.1810945174 0.358E-03 0.3729931366 0.0154573495 126.2470
|
||
|
|
35 -154.1811111058 0.327E-03 0.3731366130 0.0154593501 128.5566
|
||
|
|
36 -154.1810780272 0.315E-03 0.3730222243 0.0154497630 132.0620
|
||
|
|
39 -154.1811712437 0.301E-03 0.3735812847 0.0154659065 134.2340
|
||
|
|
41 -154.1810743841 0.295E-03 0.3730542317 0.0154477688 137.7440
|
||
|
|
43 -154.1811356283 0.284E-03 0.3734876414 0.0154565286 143.6490
|
||
|
|
50 -154.1813293042 0.263E-03 0.3742985367 0.0155025129 149.6380
|
||
|
|
52 -154.1813284360 0.262E-03 0.3742092291 0.0155052621 154.2430
|
||
|
|
54 -154.1812387604 0.260E-03 0.3737246536 0.0154881507 156.9770
|
||
|
|
63 -154.1811212904 0.231E-03 0.3732626398 0.0154594268 159.1441
|
||
|
|
65 -154.1811494529 0.225E-03 0.3734414925 0.0154641931 168.3971
|
||
|
|
74 -154.1809804921 0.204E-03 0.3727547390 0.0154239570 169.5172
|
||
|
|
78 -154.1810456432 0.199E-03 0.3729604483 0.0154417401 173.4040
|
||
|
|
82 -154.1810214468 0.193E-03 0.3728634753 0.0154360452 178.5022
|
||
|
|
86 -154.1809610177 0.187E-03 0.3726365957 0.0154207173 179.7670
|
||
|
|
87 -154.1809792832 0.186E-03 0.3727608661 0.0154232727 181.6689
|
||
|
|
89 -154.1810304079 0.184E-03 0.3730960110 0.0154311794 185.1069
|
||
|
|
93 -154.1810197985 0.177E-03 0.3730568175 0.0154287239 188.4482
|
||
|
|
97 -154.1809920497 0.174E-03 0.3729147080 0.0154227158 191.2720
|
||
|
|
105 -154.1809770754 0.169E-03 0.3729000455 0.0154180088 194.4573
|
||
|
|
109 -154.1809625616 0.164E-03 0.3728548056 0.0154141208 197.5390
|
||
|
|
110 -154.1809755278 0.163E-03 0.3729318975 0.0154162040 198.8340
|
||
|
|
111 -154.1809778263 0.161E-03 0.3729317883 0.0154171149 200.0956
|
||
|
|
123 -154.1809835736 0.156E-03 0.3729265810 0.0154194923 208.6842
|
||
|
|
124 -154.1810030437 0.158E-03 0.3729815573 0.0154248985 215.8900
|
||
|
|
126 -154.1810069051 0.155E-03 0.3729993222 0.0154255453 219.0543
|
||
|
|
141 -154.1810188882 0.148E-03 0.3730716191 0.0154276180 221.3803
|
||
|
|
146 -154.1810580397 0.147E-03 0.3733192781 0.0154338931 223.6010
|
||
|
|
147 -154.1810420780 0.147E-03 0.3732448116 0.0154304603 224.8470
|
||
|
|
149 -154.1810608008 0.150E-03 0.3733133210 0.0154355528 226.5605
|
||
|
|
152 -154.1810427869 0.147E-03 0.3732386575 0.0154314610 234.5860
|
||
|
|
158 -154.1810065224 0.143E-03 0.3730710874 0.0154235025 235.6418
|
||
|
|
160 -154.1809955345 0.142E-03 0.3730309742 0.0154206936 238.0762
|
||
|
|
165 -154.1809750818 0.140E-03 0.3728516036 0.0154190869 241.7808
|
||
|
|
169 -154.1809367258 0.137E-03 0.3726588797 0.0154113990 247.5536
|
||
|
|
181 -154.1808762017 0.132E-03 0.3723177463 0.0154000436 252.9369
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 368086
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.902489 GB ] [ VIRT MEM : 11.355877 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 708.045030 s ] [ CPU TIME: 49603.660549 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 364195
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.902489 GB ] [ VIRT MEM : 11.355877 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 708.046149 s ] [ CPU TIME: 49603.740500 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 364195
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 37
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8735843290677260
|
||
|
|
|
||
|
|
Summary at N_det = 368086
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.10700146
|
||
|
|
# PT2 -0.07386679 0.00013092
|
||
|
|
# rPT2 -0.07274655 0.00012894
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18086825 0.00013092
|
||
|
|
# E+rPT2 -154.17974801 0.00012894
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 368086
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 40331
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.025007404647622E-011
|
||
|
|
E = -154.107001456175
|
||
|
|
Variance = 0.372269725160424
|
||
|
|
PT norm = 0.124093535393190
|
||
|
|
PT2 = -7.386679360940911E-002
|
||
|
|
rPT2 = -7.274655446585336E-002
|
||
|
|
E+PT2 = -154.180868249784 +/- 1.309215233104716E-004
|
||
|
|
E+rPT2 = -154.179748010641 +/- 1.289360111746415E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.453022895483
|
||
|
|
Vee = 148.954547617597
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.941654214666
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0791 -154.18546067
|
||
|
|
-0.0867 -154.18753048
|
||
|
|
-0.0974 -154.19026186
|
||
|
|
-0.1163 -154.18980421
|
||
|
|
-0.1463 -154.18874674
|
||
|
|
-0.1876 -154.18812268
|
||
|
|
-0.2339 -154.18818114
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 96545
|
||
|
|
* Number of unique alpha determinants 96545
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.025337 GB ] [ VIRT MEM : 11.467724 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 714.288819 s ] [ CPU TIME: 50048.498049 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 736191
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 1.261672459542751
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1070014643 0.000000 0.155E-02
|
||
|
|
2 -154.1128604993 0.000000 0.146E-03
|
||
|
|
3 -154.1129965873 0.000000 0.194E-04
|
||
|
|
4 -154.1130252448 0.000000 0.153E-05
|
||
|
|
5 -154.1130291042 0.000000 0.423E-06
|
||
|
|
6 -154.1130299072 0.000000 0.641E-07
|
||
|
|
7 -154.1130300628 0.000000 0.831E-08
|
||
|
|
8 -154.1130300837 0.000000 0.141E-08
|
||
|
|
9 -154.1130300870 0.000000 0.225E-09
|
||
|
|
10 -154.1130300876 0.000000 0.413E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.698593 GB ] [ VIRT MEM : 12.276260 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 772.806202 s ] [ CPU TIME: 54056.743884 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.007633 GB ] [ VIRT MEM : 11.452030 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 772.889853 s ] [ CPU TIME: 54061.991690 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1130300875709
|
||
|
|
* S^2 of state 1 0.2003956236592434E-11
|
||
|
|
* Saved determinants 736191
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.010380 GB ] [ VIRT MEM : 11.452030 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 781.145648 s ] [ CPU TIME: 54202.138966 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 726459
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.010380 GB ] [ VIRT MEM : 11.452030 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 781.147549 s ] [ CPU TIME: 54202.277261 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 726459
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 73
|
||
|
|
* PT2 Energy denominator -154.1130300875709
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.102825 GB ] [ VIRT MEM : 11.544777 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 781.507946 s ] [ CPU TIME: 54228.159514 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 726459
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.102825 GB ] [ VIRT MEM : 11.544777 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 781.509824 s ] [ CPU TIME: 54228.295033 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 726459
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 73
|
||
|
|
* Number of tasks 785634
|
||
|
|
* Number of fragmented tasks 5185
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 7.984474364407361
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1822440227 0.979E-03 0.3570451408 0.0140992115 90.3678
|
||
|
|
4 -154.1820063698 0.754E-03 0.3561997995 0.0140280008 102.9400
|
||
|
|
5 -154.1819126474 0.580E-03 0.3554006173 0.0140230402 104.3947
|
||
|
|
6 -154.1821412589 0.592E-03 0.3563921869 0.0140676110 112.8760
|
||
|
|
7 -154.1819908618 0.583E-03 0.3554729545 0.0140376830 117.2777
|
||
|
|
8 -154.1817460427 0.591E-03 0.3544234918 0.0139797684 125.9889
|
||
|
|
9 -154.1817581296 0.521E-03 0.3541770325 0.0139870964 142.5947
|
||
|
|
14 -154.1816362373 0.379E-03 0.3524667184 0.0140008291 146.3130
|
||
|
|
15 -154.1815955912 0.356E-03 0.3523814480 0.0139889669 148.8432
|
||
|
|
18 -154.1815893275 0.315E-03 0.3524590712 0.0139829978 159.9768
|
||
|
|
20 -154.1815370371 0.375E-03 0.3520223075 0.0139776309 174.0118
|
||
|
|
24 -154.1812883163 0.351E-03 0.3508946916 0.0139220208 176.4858
|
||
|
|
27 -154.1812969813 0.335E-03 0.3511404181 0.0139168109 199.2497
|
||
|
|
30 -154.1813251151 0.336E-03 0.3512153169 0.0139242523 207.2847
|
||
|
|
32 -154.1814801945 0.329E-03 0.3519676887 0.0139569100 209.1287
|
||
|
|
34 -154.1814762528 0.310E-03 0.3517773627 0.0139641442 220.7007
|
||
|
|
41 -154.1816862863 0.323E-03 0.3529343242 0.0140004237 225.1471
|
||
|
|
42 -154.1817275482 0.318E-03 0.3530749087 0.0140108077 242.3877
|
||
|
|
44 -154.1816503729 0.312E-03 0.3526816196 0.0139963622 246.8917
|
||
|
|
46 -154.1816554780 0.296E-03 0.3527743494 0.0139949403 261.4227
|
||
|
|
50 -154.1816900566 0.278E-03 0.3531320782 0.0139975937 262.6097
|
||
|
|
58 -154.1816725790 0.241E-03 0.3529162929 0.0139977903 272.7107
|
||
|
|
60 -154.1816672363 0.233E-03 0.3529451256 0.0139943483 274.1707
|
||
|
|
64 -154.1817011889 0.229E-03 0.3531287887 0.0140013249 290.1327
|
||
|
|
82 -154.1816734210 0.219E-03 0.3529419465 0.0139978248 293.9828
|
||
|
|
86 -154.1817759381 0.228E-03 0.3533921058 0.0140203142 304.6137
|
||
|
|
87 -154.1817955850 0.224E-03 0.3535219860 0.0140226480 308.4721
|
||
|
|
92 -154.1818216446 0.220E-03 0.3535482875 0.0140315123 317.4937
|
||
|
|
100 -154.1818275243 0.203E-03 0.3536134469 0.0140313823 323.4477
|
||
|
|
112 -154.1817518706 0.187E-03 0.3531529691 0.0140189160 326.6137
|
||
|
|
115 -154.1817430146 0.183E-03 0.3531423790 0.0140160106 336.7467
|
||
|
|
124 -154.1817668717 0.176E-03 0.3532279471 0.0140221510 340.5808
|
||
|
|
128 -154.1817918063 0.171E-03 0.3534076544 0.0140251248 346.1304
|
||
|
|
131 -154.1817599624 0.172E-03 0.3531671484 0.0140214143 365.7947
|
||
|
|
139 -154.1818011880 0.170E-03 0.3532861115 0.0140324453 367.6147
|
||
|
|
144 -154.1817845239 0.166E-03 0.3531976972 0.0140290138 381.8797
|
||
|
|
159 -154.1817663834 0.159E-03 0.3529812829 0.0140304314 387.9717
|
||
|
|
160 -154.1817900722 0.160E-03 0.3530726614 0.0140363408 394.1747
|
||
|
|
170 -154.1817912437 0.155E-03 0.3530549377 0.0140374398 397.0188
|
||
|
|
172 -154.1817750777 0.155E-03 0.3529595563 0.0140347992 409.0787
|
||
|
|
175 -154.1817879767 0.156E-03 0.3530326804 0.0140375420 414.9051
|
||
|
|
193 -154.1816994897 0.147E-03 0.3526650400 0.0140157101 417.6033
|
||
|
|
195 -154.1817149587 0.146E-03 0.3527585396 0.0140183328 425.6767
|
||
|
|
203 -154.1816923478 0.144E-03 0.3526383241 0.0140139839 437.0437
|
||
|
|
218 -154.1816744991 0.137E-03 0.3526406001 0.0140072821 441.6942
|
||
|
|
219 -154.1816959829 0.138E-03 0.3527582348 0.0140112552 444.3267
|
||
|
|
232 -154.1817071827 0.132E-03 0.3528147695 0.0140137392 448.2874
|
||
|
|
241 -154.1817090421 0.130E-03 0.3527977541 0.0140151044 464.5888
|
||
|
|
264 -154.1816564257 0.120E-03 0.3526440320 0.0140010091 472.6406
|
||
|
|
276 -154.1816522270 0.118E-03 0.3526601451 0.0139987989 487.9260
|
||
|
|
297 -154.1816593266 0.113E-03 0.3527210481 0.0139993346 491.8807
|
||
|
|
313 -154.1816544702 0.110E-03 0.3527524130 0.0139964504 505.9813
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 736191
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.035324 GB ] [ VIRT MEM : 11.638100 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1290.076696 s ] [ CPU TIME: 90470.532204 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 726459
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.035324 GB ] [ VIRT MEM : 11.638100 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1290.078565 s ] [ CPU TIME: 90470.667980 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 726459
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 73
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8826343158855706
|
||
|
|
|
||
|
|
Summary at N_det = 736191
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.11303009
|
||
|
|
# PT2 -0.06859428 0.00010724
|
||
|
|
# rPT2 -0.06764783 0.00010576
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18162437 0.00010724
|
||
|
|
# E+rPT2 -154.18067792 0.00010576
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 736191
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 64014
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.003956236592434E-012
|
||
|
|
E = -154.113030087571
|
||
|
|
Variance = 0.352587894951471
|
||
|
|
PT norm = 0.118282708107798
|
||
|
|
PT2 = -6.859427915602762E-002
|
||
|
|
rPT2 = -6.764783193412721E-002
|
||
|
|
E+PT2 = -154.181624366727 +/- 1.072436100325171E-004
|
||
|
|
E+rPT2 = -154.180677919505 +/- 1.057638887200303E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.450527536235
|
||
|
|
Vee = 148.936060107480
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.951617734139
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0727 -154.19301558
|
||
|
|
-0.0791 -154.18886508
|
||
|
|
-0.0867 -154.18870569
|
||
|
|
-0.0974 -154.19020473
|
||
|
|
-0.1163 -154.18986429
|
||
|
|
-0.1463 -154.18894341
|
||
|
|
-0.1876 -154.18833221
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 177210
|
||
|
|
* Number of unique alpha determinants 177210
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.028858 GB ] [ VIRT MEM : 11.809776 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1308.469847 s ] [ CPU TIME: 91763.819059 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1472391
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 2.476320292800665
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1130300942 0.000000 0.125E-02
|
||
|
|
2 -154.1178982358 0.000000 0.109E-03
|
||
|
|
3 -154.1180120622 0.000000 0.165E-04
|
||
|
|
4 -154.1180351751 0.000000 0.117E-05
|
||
|
|
5 -154.1180381381 0.000000 0.309E-06
|
||
|
|
6 -154.1180387019 0.000000 0.455E-07
|
||
|
|
7 -154.1180388155 0.000000 0.643E-08
|
||
|
|
8 -154.1180388319 0.000000 0.106E-08
|
||
|
|
9 -154.1180388345 0.000000 0.189E-09
|
||
|
|
10 -154.1180388350 0.000000 0.360E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.419365 GB ] [ VIRT MEM : 12.464119 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1483.184974 s ] [ CPU TIME: 103704.799692 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.037327 GB ] [ VIRT MEM : 10.817135 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1483.350582 s ] [ CPU TIME: 103711.114260 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1180388350124
|
||
|
|
* S^2 of state 1 0.2404754284840021E-11
|
||
|
|
* Saved determinants 1472391
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.925056 GB ] [ VIRT MEM : 10.706795 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1499.831086 s ] [ CPU TIME: 103961.025617 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1448859
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.925056 GB ] [ VIRT MEM : 10.706795 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1499.834568 s ] [ CPU TIME: 103961.276180 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1448859
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 145
|
||
|
|
* PT2 Energy denominator -154.1180388350124
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.136543 GB ] [ VIRT MEM : 10.921280 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1500.680382 s ] [ CPU TIME: 104019.207724 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1448859
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.136543 GB ] [ VIRT MEM : 10.921280 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1500.683937 s ] [ CPU TIME: 104019.463859 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1448859
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 145
|
||
|
|
* Number of tasks 1557820
|
||
|
|
* Number of fragmented tasks 5444
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 15.96010718096048
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1810155913 0.197E-02 0.3292624785 0.0126276920 189.8393
|
||
|
|
4 -154.1816297346 0.140E-02 0.3324647991 0.0127478511 240.6878
|
||
|
|
6 -154.1822217572 0.105E-02 0.3354637307 0.0128624292 259.6931
|
||
|
|
8 -154.1819427642 0.767E-03 0.3345964847 0.0127813903 272.1998
|
||
|
|
9 -154.1821236661 0.735E-03 0.3351168410 0.0128313796 285.5859
|
||
|
|
12 -154.1820102134 0.586E-03 0.3346455491 0.0128007813 295.3386
|
||
|
|
14 -154.1817335518 0.568E-03 0.3331223478 0.0127498115 318.8840
|
||
|
|
15 -154.1816690382 0.549E-03 0.3326714155 0.0127415650 320.5064
|
||
|
|
19 -154.1817895193 0.433E-03 0.3332302543 0.0127676668 362.3118
|
||
|
|
24 -154.1820815015 0.404E-03 0.3343824614 0.0128385405 373.0349
|
||
|
|
27 -154.1820604940 0.413E-03 0.3338706455 0.0128529599 416.2518
|
||
|
|
30 -154.1819795415 0.394E-03 0.3334627409 0.0128361201 422.3768
|
||
|
|
34 -154.1819984538 0.392E-03 0.3337390198 0.0128352671 432.6789
|
||
|
|
39 -154.1819687027 0.362E-03 0.3335453134 0.0128300801 435.6078
|
||
|
|
41 -154.1818904395 0.341E-03 0.3332757719 0.0128106926 451.1444
|
||
|
|
47 -154.1820643187 0.328E-03 0.3341936233 0.0128451778 460.9420
|
||
|
|
48 -154.1821120385 0.325E-03 0.3344670937 0.0128533171 469.0529
|
||
|
|
51 -154.1821562008 0.312E-03 0.3347834844 0.0128587322 498.6744
|
||
|
|
60 -154.1822011860 0.267E-03 0.3352311401 0.0128610190 501.1508
|
||
|
|
63 -154.1821812020 0.265E-03 0.3350167339 0.0128608904 516.7080
|
||
|
|
74 -154.1820802493 0.242E-03 0.3344927795 0.0128419500 525.2498
|
||
|
|
77 -154.1820670215 0.233E-03 0.3344495475 0.0128385207 542.6977
|
||
|
|
82 -154.1819989619 0.221E-03 0.3340424258 0.0128262462 544.0519
|
||
|
|
86 -154.1819431931 0.225E-03 0.3336767723 0.0128169808 557.9716
|
||
|
|
87 -154.1819591253 0.223E-03 0.3338106115 0.0128183708 560.5862
|
||
|
|
89 -154.1819975849 0.220E-03 0.3339692085 0.0128270058 602.1548
|
||
|
|
113 -154.1818523620 0.181E-03 0.3331100431 0.0128017410 611.9800
|
||
|
|
114 -154.1818752801 0.181E-03 0.3332182645 0.0128066585 618.3498
|
||
|
|
122 -154.1818195103 0.175E-03 0.3329963407 0.0127936204 625.7038
|
||
|
|
125 -154.1818237220 0.171E-03 0.3330122096 0.0127949935 635.0373
|
||
|
|
131 -154.1817412444 0.169E-03 0.3325945893 0.0127779000 646.5849
|
||
|
|
136 -154.1817763788 0.168E-03 0.3328647216 0.0127820805 666.3299
|
||
|
|
139 -154.1817419774 0.167E-03 0.3326792996 0.0127753819 667.7661
|
||
|
|
141 -154.1817823241 0.167E-03 0.3328976192 0.0127827745 675.7928
|
||
|
|
143 -154.1818211867 0.166E-03 0.3330862051 0.0127913088 679.7888
|
||
|
|
152 -154.1818155015 0.159E-03 0.3330436847 0.0127905979 686.1216
|
||
|
|
153 -154.1818459306 0.161E-03 0.3331829506 0.0127972372 690.7690
|
||
|
|
155 -154.1818476434 0.159E-03 0.3331945442 0.0127973225 692.4669
|
||
|
|
159 -154.1819096926 0.156E-03 0.3335483381 0.0128080461 708.8699
|
||
|
|
168 -154.1819437398 0.154E-03 0.3337569343 0.0128138182 711.7038
|
||
|
|
172 -154.1819709713 0.152E-03 0.3339106781 0.0128185291 733.0314
|
||
|
|
174 -154.1819433315 0.151E-03 0.3337566765 0.0128132510 740.1745
|
||
|
|
182 -154.1819789354 0.146E-03 0.3338812594 0.0128219461 744.9989
|
||
|
|
186 -154.1819582973 0.146E-03 0.3337717372 0.0128179366 760.2708
|
||
|
|
192 -154.1819448314 0.143E-03 0.3337089624 0.0128147933 765.8718
|
||
|
|
198 -154.1819029072 0.141E-03 0.3334806562 0.0128064502 795.3222
|
||
|
|
228 -154.1819199621 0.129E-03 0.3335726914 0.0128096062 799.5248
|
||
|
|
229 -154.1819255208 0.128E-03 0.3336116072 0.0128103250 808.7429
|
||
|
|
231 -154.1819348928 0.129E-03 0.3336660420 0.0128119995 820.8721
|
||
|
|
244 -154.1819289192 0.126E-03 0.3336405356 0.0128103824 844.0678
|
||
|
|
245 -154.1819336597 0.125E-03 0.3336719329 0.0128111024 849.5518
|
||
|
|
275 -154.1819480246 0.121E-03 0.3338132159 0.0128118353 852.9888
|
||
|
|
279 -154.1819632213 0.119E-03 0.3338827282 0.0128152328 864.7657
|
||
|
|
281 -154.1819445293 0.119E-03 0.3337807718 0.0128117282 879.0979
|
||
|
|
299 -154.1819348038 0.115E-03 0.3337523981 0.0128088493 889.4704
|
||
|
|
317 -154.1819586463 0.110E-03 0.3338270795 0.0128148569 901.7698
|
||
|
|
342 -154.1819323420 0.104E-03 0.3336293368 0.0128115752 955.9698
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 1472391
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.065575 GB ] [ VIRT MEM : 12.509247 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2461.827242 s ] [ CPU TIME: 172493.188988 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1448859
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.065575 GB ] [ VIRT MEM : 12.509247 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2461.830791 s ] [ CPU TIME: 172493.444532 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1448859
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 145
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8906270576860058
|
||
|
|
|
||
|
|
Summary at N_det = 1472391
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.11803884
|
||
|
|
# PT2 -0.06389865 0.00010254
|
||
|
|
# rPT2 -0.06309028 0.00010125
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18193749 0.00010254
|
||
|
|
# E+rPT2 -154.18112912 0.00010125
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 1472391
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 104525
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.404754284840021E-012
|
||
|
|
E = -154.118038835012
|
||
|
|
Variance = 0.333649100408327
|
||
|
|
PT norm = 0.113194157829675
|
||
|
|
PT2 = -6.389865419232021E-002
|
||
|
|
rPT2 = -6.309028360188323E-002
|
||
|
|
E+PT2 = -154.181937489205 +/- 1.025435899653622E-004
|
||
|
|
E+rPT2 = -154.181129118614 +/- 1.012463291167012E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.451390821092
|
||
|
|
Vee = 148.922594462611
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.960937916424
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0676 -154.18737508
|
||
|
|
-0.0727 -154.19027223
|
||
|
|
-0.0791 -154.18886993
|
||
|
|
-0.0867 -154.18875542
|
||
|
|
-0.0974 -154.18988422
|
||
|
|
-0.1163 -154.18973185
|
||
|
|
-0.1463 -154.18898717
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 324055
|
||
|
|
* Number of unique alpha determinants 324055
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.293858 GB ] [ VIRT MEM : 12.064220 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2517.685298 s ] [ CPU TIME: 176417.101885 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 2944784
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 4.862815737724304
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1180388406 0.000000 0.971E-03
|
||
|
|
2 -154.1219884437 0.000000 0.778E-04
|
||
|
|
3 -154.1220727931 0.000000 0.116E-04
|
||
|
|
4 -154.1220885772 0.000000 0.816E-06
|
||
|
|
5 -154.1220906033 0.000000 0.249E-06
|
||
|
|
6 -154.1220910553 0.000000 0.387E-07
|
||
|
|
7 -154.1220911544 0.000000 0.557E-08
|
||
|
|
8 -154.1220911688 0.000000 0.971E-09
|
||
|
|
9 -154.1220911713 0.000000 0.173E-09
|
||
|
|
10 -154.1220911717 0.000000 0.295E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.718430 GB ] [ VIRT MEM : 15.006046 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3057.557599 s ] [ CPU TIME: 213718.688604 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.953915 GB ] [ VIRT MEM : 11.713554 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3057.875069 s ] [ CPU TIME: 213725.601183 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1220911717015
|
||
|
|
* S^2 of state 1 0.2106437090750600E-11
|
||
|
|
* Saved determinants 2944784
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.750397 GB ] [ VIRT MEM : 11.519344 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3090.401949 s ] [ CPU TIME: 214166.534914 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2889471
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.750397 GB ] [ VIRT MEM : 11.519344 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3090.408748 s ] [ CPU TIME: 214167.023921 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2889471
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 289
|
||
|
|
* PT2 Energy denominator -154.1220911717015
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.109859 GB ] [ VIRT MEM : 11.882469 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3092.085513 s ] [ CPU TIME: 214264.495287 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2889471
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.109859 GB ] [ VIRT MEM : 11.882469 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3092.092295 s ] [ CPU TIME: 214264.983128 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2889471
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 289
|
||
|
|
* Number of tasks 3078511
|
||
|
|
* Number of fragmented tasks 5559
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 27.64574187312275
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1818133327 0.178E-02 0.3163378562 0.0117915700 337.8260
|
||
|
|
4 -154.1826855279 0.151E-02 0.3217574045 0.0119318013 450.9766
|
||
|
|
5 -154.1825458664 0.118E-02 0.3202104702 0.0119408559 494.7212
|
||
|
|
6 -154.1821119750 0.105E-02 0.3180540801 0.0118501325 511.0466
|
||
|
|
8 -154.1818063068 0.988E-03 0.3161007031 0.0118060760 556.2432
|
||
|
|
9 -154.1816940661 0.869E-03 0.3155769552 0.0117792622 600.6711
|
||
|
|
12 -154.1821850218 0.728E-03 0.3184077216 0.0118600478 641.2169
|
||
|
|
18 -154.1824757562 0.512E-03 0.3197901620 0.0119223159 665.6190
|
||
|
|
19 -154.1822786198 0.523E-03 0.3186190467 0.0118897197 669.5058
|
||
|
|
20 -154.1821511808 0.482E-03 0.3177226901 0.0118734257 741.3944
|
||
|
|
27 -154.1818655986 0.409E-03 0.3161026837 0.0118254821 821.6460
|
||
|
|
28 -154.1819537223 0.404E-03 0.3166511801 0.0118400646 824.9742
|
||
|
|
29 -154.1820174023 0.381E-03 0.3168839214 0.0118565007 826.0721
|
||
|
|
32 -154.1820732970 0.336E-03 0.3173924830 0.0118625570 859.6127
|
||
|
|
34 -154.1821294988 0.328E-03 0.3177962334 0.0118709113 861.5722
|
||
|
|
35 -154.1821596752 0.326E-03 0.3178552694 0.0118801906 899.0750
|
||
|
|
36 -154.1821946272 0.318E-03 0.3181553118 0.0118833956 905.0501
|
||
|
|
37 -154.1822293134 0.306E-03 0.3183604317 0.0118895149 920.5623
|
||
|
|
41 -154.1822731330 0.300E-03 0.3183180232 0.0119080950 945.3392
|
||
|
|
42 -154.1822383901 0.295E-03 0.3181173760 0.0119010476 948.8982
|
||
|
|
44 -154.1823260719 0.289E-03 0.3185227448 0.0119193592 960.7991
|
||
|
|
52 -154.1823107440 0.289E-03 0.3185665530 0.0119138993 962.2651
|
||
|
|
53 -154.1822761474 0.282E-03 0.3182919170 0.0119106933 984.8085
|
||
|
|
55 -154.1823265084 0.270E-03 0.3185928744 0.0119197787 992.7101
|
||
|
|
61 -154.1822621901 0.249E-03 0.3181646832 0.0119101636 1010.6944
|
||
|
|
63 -154.1823139421 0.245E-03 0.3184393673 0.0119198433 1032.6466
|
||
|
|
75 -154.1824315600 0.229E-03 0.3189879144 0.0119456376 1050.6059
|
||
|
|
76 -154.1824010671 0.228E-03 0.3188404993 0.0119393384 1054.7822
|
||
|
|
77 -154.1823708413 0.227E-03 0.3186958666 0.0119330636 1079.5941
|
||
|
|
78 -154.1823676241 0.224E-03 0.3187020988 0.0119316982 1096.4392
|
||
|
|
85 -154.1823090536 0.209E-03 0.3183160077 0.0119228643 1118.3921
|
||
|
|
90 -154.1822855887 0.202E-03 0.3181436434 0.0119188514 1129.5141
|
||
|
|
94 -154.1822952095 0.204E-03 0.3181119463 0.0119232070 1133.1162
|
||
|
|
97 -154.1822483768 0.201E-03 0.3178315616 0.0119153527 1148.3471
|
||
|
|
98 -154.1821955033 0.202E-03 0.3175481353 0.0119049687 1166.0281
|
||
|
|
105 -154.1822187983 0.197E-03 0.3176709379 0.0119096958 1180.6292
|
||
|
|
111 -154.1821811459 0.190E-03 0.3174585783 0.0119022141 1182.7683
|
||
|
|
113 -154.1821754986 0.187E-03 0.3174893586 0.0118989752 1188.7353
|
||
|
|
114 -154.1821779918 0.185E-03 0.3174923979 0.0118996139 1202.2321
|
||
|
|
119 -154.1821611025 0.180E-03 0.3173555068 0.0118975740 1207.6765
|
||
|
|
121 -154.1821569791 0.179E-03 0.3173245675 0.0118969597 1214.4672
|
||
|
|
123 -154.1821348369 0.177E-03 0.3172311970 0.0118919226 1238.3901
|
||
|
|
124 -154.1821578072 0.181E-03 0.3173289116 0.0118974557 1244.1573
|
||
|
|
127 -154.1821837988 0.180E-03 0.3174318566 0.0119040270 1256.0091
|
||
|
|
129 -154.1821981236 0.178E-03 0.3175546781 0.0119050532 1261.1832
|
||
|
|
135 -154.1822203873 0.169E-03 0.3177171986 0.0119074429 1280.4622
|
||
|
|
137 -154.1822265117 0.167E-03 0.3177223267 0.0119095686 1300.5151
|
||
|
|
144 -154.1822411974 0.159E-03 0.3178661695 0.0119104265 1357.1924
|
||
|
|
153 -154.1823260892 0.161E-03 0.3183406369 0.0119264091 1377.9641
|
||
|
|
162 -154.1824279991 0.161E-03 0.3189545358 0.0119433109 1389.0461
|
||
|
|
167 -154.1824491549 0.160E-03 0.3190432124 0.0119486128 1395.6277
|
||
|
|
171 -154.1824815011 0.161E-03 0.3191788784 0.0119561322 1397.3671
|
||
|
|
172 -154.1824668893 0.161E-03 0.3190877939 0.0119536779 1412.2091
|
||
|
|
177 -154.1824417630 0.159E-03 0.3189799546 0.0119479072 1416.0884
|
||
|
|
181 -154.1823997801 0.157E-03 0.3187468550 0.0119400097 1428.4505
|
||
|
|
182 -154.1824087772 0.156E-03 0.3187934126 0.0119418266 1434.2534
|
||
|
|
186 -154.1824227888 0.154E-03 0.3188661984 0.0119443302 1437.0911
|
||
|
|
190 -154.1824286278 0.150E-03 0.3189604397 0.0119430840 1457.7042
|
||
|
|
196 -154.1823999616 0.148E-03 0.3187673460 0.0119388436 1459.6681
|
||
|
|
197 -154.1824062638 0.148E-03 0.3188129810 0.0119396606 1480.7708
|
||
|
|
201 -154.1824115942 0.146E-03 0.3188657148 0.0119397478 1485.1921
|
||
|
|
203 -154.1823925637 0.145E-03 0.3187688912 0.0119360267 1498.6031
|
||
|
|
210 -154.1823774541 0.142E-03 0.3186815593 0.0119334497 1502.9431
|
||
|
|
216 -154.1823395829 0.140E-03 0.3184965579 0.0119260134 1528.8782
|
||
|
|
224 -154.1823317884 0.141E-03 0.3184593661 0.0119245469 1534.3981
|
||
|
|
227 -154.1823403963 0.140E-03 0.3185001822 0.0119264166 1546.5781
|
||
|
|
234 -154.1823237407 0.137E-03 0.3183831128 0.0119241088 1549.1281
|
||
|
|
237 -154.1823310671 0.136E-03 0.3183986487 0.0119262687 1570.2842
|
||
|
|
251 -154.1823400029 0.131E-03 0.3184221502 0.0119289073 1579.3661
|
||
|
|
253 -154.1823350441 0.130E-03 0.3183801348 0.0119284576 1581.5365
|
||
|
|
260 -154.1823895905 0.133E-03 0.3187034468 0.0119379715 1595.1988
|
||
|
|
266 -154.1823706159 0.130E-03 0.3186082481 0.0119341515 1596.3868
|
||
|
|
270 -154.1823640455 0.129E-03 0.3185661727 0.0119330354 1612.6094
|
||
|
|
272 -154.1823519154 0.128E-03 0.3185240317 0.0119300770 1625.7952
|
||
|
|
277 -154.1823485130 0.126E-03 0.3184668920 0.0119304858 1632.2082
|
||
|
|
281 -154.1823605655 0.129E-03 0.3185261715 0.0119329259 1642.8842
|
||
|
|
293 -154.1824402016 0.128E-03 0.3189508174 0.0119483953 1665.9475
|
||
|
|
294 -154.1824466073 0.128E-03 0.3189978420 0.0119492227 1681.8522
|
||
|
|
307 -154.1824368925 0.124E-03 0.3189606677 0.0119467477 1695.0135
|
||
|
|
322 -154.1824194576 0.118E-03 0.3188798218 0.0119433285 1700.4862
|
||
|
|
323 -154.1824159155 0.118E-03 0.3188621908 0.0119425808 1712.1408
|
||
|
|
331 -154.1824043208 0.117E-03 0.3188101563 0.0119400300 1724.9691
|
||
|
|
346 -154.1824610449 0.116E-03 0.3190885315 0.0119517813 1740.8052
|
||
|
|
359 -154.1824729510 0.114E-03 0.3191690005 0.0119536129 1752.5475
|
||
|
|
362 -154.1824529546 0.114E-03 0.3190574573 0.0119499044 1773.0041
|
||
|
|
378 -154.1824445499 0.109E-03 0.3190275949 0.0119476370 1780.5748
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 2944784
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.289558 GB ] [ VIRT MEM : 13.141453 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4883.266984 s ] [ CPU TIME: 341193.852171 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2889471
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.289558 GB ] [ VIRT MEM : 13.141453 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4883.273558 s ] [ CPU TIME: 341194.318390 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2889471
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 289
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.8967250466502859
|
||
|
|
|
||
|
|
Summary at N_det = 2944784
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.12209117
|
||
|
|
# PT2 -0.06034673 0.00010799
|
||
|
|
# rPT2 -0.05963433 0.00010671
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18243791 0.00010799
|
||
|
|
# E+rPT2 -154.18172551 0.00010671
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 2944784
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 165276
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.106437090750600E-012
|
||
|
|
E = -154.122091171701
|
||
|
|
Variance = 0.318996316413169
|
||
|
|
PT norm = 0.109298333351843
|
||
|
|
PT2 = -6.034673329995487E-002
|
||
|
|
rPT2 = -5.963433405092756E-002
|
||
|
|
E+PT2 = -154.182437905001 +/- 1.079864161914514E-004
|
||
|
|
E+rPT2 = -154.181725505752 +/- 1.067116257000165E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.451400931196
|
||
|
|
Vee = 148.911551841439
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.967938311011
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0631 -154.19201650
|
||
|
|
-0.0676 -154.18936888
|
||
|
|
-0.0727 -154.19039965
|
||
|
|
-0.0791 -154.18933901
|
||
|
|
-0.0867 -154.18909356
|
||
|
|
-0.0974 -154.18989412
|
||
|
|
-0.1163 -154.18976135
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 564070
|
||
|
|
* Number of unique alpha determinants 564070
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.130680 GB ] [ VIRT MEM : 13.958214 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5064.422330 s ] [ CPU TIME: 353791.811641 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 5889579
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 9.477254282683134
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1220911730 0.000000 0.926E-03
|
||
|
|
2 -154.1260687237 0.000000 0.767E-04
|
||
|
|
3 -154.1261477747 0.000000 0.100E-04
|
||
|
|
4 -154.1261611771 0.000000 0.600E-06
|
||
|
|
5 -154.1261625419 0.000000 0.166E-06
|
||
|
|
6 -154.1261628302 0.000000 0.217E-07
|
||
|
|
7 -154.1261628906 0.000000 0.389E-08
|
||
|
|
8 -154.1261629012 0.000000 0.680E-09
|
||
|
|
9 -154.1261629032 0.000000 0.137E-09
|
||
|
|
10 -154.1261629036 0.000000 0.282E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.281559 GB ] [ VIRT MEM : 20.156399 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6838.667930 s ] [ CPU TIME: 476719.277131 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.577038 GB ] [ VIRT MEM : 13.397106 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6839.284494 s ] [ CPU TIME: 476726.388747 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1261629035502
|
||
|
|
* S^2 of state 1 0.1546773934186589E-11
|
||
|
|
* Saved determinants 5889579
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.623791 GB ] [ VIRT MEM : 13.475681 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6904.872723 s ] [ CPU TIME: 477557.556933 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5768567
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 9.623791 GB ] [ VIRT MEM : 13.475681 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6904.885529 s ] [ CPU TIME: 477558.478368 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5768567
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1261629035502
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.645756 GB ] [ VIRT MEM : 14.504822 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6908.662411 s ] [ CPU TIME: 477749.807885 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5768567
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.645756 GB ] [ VIRT MEM : 14.504822 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6908.674576 s ] [ CPU TIME: 477749.819967 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5768567
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 6001970
|
||
|
|
* Number of fragmented tasks 5606
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 27.94661407951266
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1829367373 0.101E-02 0.3045372735 0.0110731126 678.3512
|
||
|
|
4 -154.1834670024 0.869E-03 0.3076554313 0.0111672105 767.3289
|
||
|
|
5 -154.1826789635 0.113E-02 0.3033932383 0.0110215084 851.4572
|
||
|
|
6 -154.1832100104 0.104E-02 0.3057853963 0.0111457394 912.3582
|
||
|
|
7 -154.1832534197 0.832E-03 0.3063805981 0.0111470861 933.4624
|
||
|
|
8 -154.1827023384 0.891E-03 0.3032900622 0.0110435674 1017.6748
|
||
|
|
9 -154.1824854751 0.796E-03 0.3021124166 0.0109990678 1096.2380
|
||
|
|
12 -154.1824084339 0.567E-03 0.3015550056 0.0109852923 1158.2565
|
||
|
|
14 -154.1823953535 0.515E-03 0.3016157414 0.0109781953 1258.6210
|
||
|
|
18 -154.1826060345 0.428E-03 0.3026123528 0.0110223155 1273.7174
|
||
|
|
19 -154.1826651814 0.409E-03 0.3031045613 0.0110284298 1284.4607
|
||
|
|
20 -154.1827046505 0.390E-03 0.3032526679 0.0110411120 1430.2174
|
||
|
|
27 -154.1831456046 0.364E-03 0.3055677084 0.0111274325 1524.0384
|
||
|
|
28 -154.1831020340 0.350E-03 0.3052894467 0.0111198527 1544.6523
|
||
|
|
30 -154.1828850205 0.338E-03 0.3035317901 0.0110988323 1602.9224
|
||
|
|
32 -154.1829634561 0.378E-03 0.3039015631 0.0111153151 1685.5046
|
||
|
|
34 -154.1828702241 0.360E-03 0.3032467133 0.0111015236 1691.3063
|
||
|
|
35 -154.1828089228 0.355E-03 0.3028479415 0.0110919906 1697.1176
|
||
|
|
36 -154.1826786537 0.363E-03 0.3022928296 0.0110621615 1700.6053
|
||
|
|
38 -154.1827902454 0.352E-03 0.3029620806 0.0110809271 1705.8486
|
||
|
|
39 -154.1829515354 0.379E-03 0.3036497027 0.0111179327 1756.0833
|
||
|
|
41 -154.1830154525 0.374E-03 0.3040509657 0.0111289453 1769.1144
|
||
|
|
42 -154.1829620476 0.375E-03 0.3037868114 0.0111180709 1807.3913
|
||
|
|
43 -154.1829162854 0.369E-03 0.3036629201 0.0111055203 1810.5967
|
||
|
|
44 -154.1829180120 0.353E-03 0.3037087040 0.0111040172 1827.2030
|
||
|
|
49 -154.1828364367 0.346E-03 0.3032870604 0.0110871941 1859.8637
|
||
|
|
52 -154.1826350622 0.335E-03 0.3021210275 0.0110516483 1875.7907
|
||
|
|
55 -154.1826187998 0.323E-03 0.3021236281 0.0110459324 1911.2854
|
||
|
|
58 -154.1825455936 0.313E-03 0.3017289173 0.0110325412 1925.4766
|
||
|
|
60 -154.1825383743 0.307E-03 0.3017018125 0.0110307876 1944.8434
|
||
|
|
62 -154.1825262432 0.302E-03 0.3015412523 0.0110323473 1966.8760
|
||
|
|
65 -154.1825394021 0.288E-03 0.3016333293 0.0110346917 2000.7930
|
||
|
|
71 -154.1826220963 0.278E-03 0.3020484868 0.0110514071 2002.5594
|
||
|
|
73 -154.1825841572 0.278E-03 0.3018213187 0.0110449636 2018.6654
|
||
|
|
74 -154.1825683952 0.275E-03 0.3017469113 0.0110417005 2032.9959
|
||
|
|
76 -154.1826191051 0.267E-03 0.3019916562 0.0110525060 2042.1641
|
||
|
|
77 -154.1825970965 0.264E-03 0.3018390541 0.0110492749 2054.2244
|
||
|
|
79 -154.1826477769 0.261E-03 0.3021125907 0.0110590589 2063.8903
|
||
|
|
81 -154.1826813145 0.256E-03 0.3022949994 0.0110660171 2097.4117
|
||
|
|
82 -154.1826485193 0.255E-03 0.3021275709 0.0110594060 2129.4343
|
||
|
|
84 -154.1825956612 0.252E-03 0.3018550641 0.0110488131 2137.5568
|
||
|
|
87 -154.1825418958 0.245E-03 0.3016053920 0.0110369812 2163.7553
|
||
|
|
91 -154.1825679635 0.237E-03 0.3017711536 0.0110416831 2197.5287
|
||
|
|
97 -154.1826314058 0.226E-03 0.3020498949 0.0110554815 2225.7803
|
||
|
|
101 -154.1827040473 0.219E-03 0.3024102760 0.0110706750 2257.0613
|
||
|
|
103 -154.1827157635 0.217E-03 0.3024535985 0.0110735259 2264.0454
|
||
|
|
109 -154.1827097040 0.210E-03 0.3023310667 0.0110751678 2297.1922
|
||
|
|
113 -154.1827178755 0.204E-03 0.3024663509 0.0110732761 2342.4337
|
||
|
|
114 -154.1826978369 0.203E-03 0.3023271838 0.0110705181 2349.9792
|
||
|
|
122 -154.1827012458 0.199E-03 0.3022546595 0.0110738155 2360.8172
|
||
|
|
124 -154.1826899907 0.196E-03 0.3021826704 0.0110719125 2411.6443
|
||
|
|
128 -154.1827015695 0.193E-03 0.3023245749 0.0110717541 2451.3333
|
||
|
|
134 -154.1826410956 0.190E-03 0.3020486956 0.0110574608 2459.8393
|
||
|
|
138 -154.1826915566 0.190E-03 0.3023812346 0.0110647998 2493.0094
|
||
|
|
143 -154.1826384055 0.185E-03 0.3020783810 0.0110550940 2507.5755
|
||
|
|
148 -154.1825770046 0.184E-03 0.3017421515 0.0110439553 2522.6875
|
||
|
|
150 -154.1825496568 0.183E-03 0.3015894639 0.0110388375 2538.4124
|
||
|
|
151 -154.1825380204 0.182E-03 0.3015121181 0.0110369692 2564.3873
|
||
|
|
152 -154.1825404149 0.181E-03 0.3014830437 0.0110388133 2587.9563
|
||
|
|
154 -154.1825577238 0.180E-03 0.3015453408 0.0110428950 2591.7793
|
||
|
|
156 -154.1825916569 0.178E-03 0.3017450425 0.0110484557 2608.1257
|
||
|
|
160 -154.1826000230 0.175E-03 0.3017733406 0.0110504554 2639.9957
|
||
|
|
163 -154.1826171734 0.173E-03 0.3018422259 0.0110542625 2643.2593
|
||
|
|
170 -154.1826266715 0.167E-03 0.3019017137 0.0110554151 2648.1033
|
||
|
|
171 -154.1826266729 0.166E-03 0.3018938273 0.0110556467 2676.9773
|
||
|
|
172 -154.1826093178 0.166E-03 0.3017967793 0.0110523764 2696.3594
|
||
|
|
175 -154.1826163894 0.163E-03 0.3018279138 0.0110541102 2731.7119
|
||
|
|
181 -154.1826397054 0.161E-03 0.3019291210 0.0110591047 2734.4496
|
||
|
|
182 -154.1826462309 0.160E-03 0.3019336986 0.0110613997 2743.5503
|
||
|
|
186 -154.1826478946 0.158E-03 0.3018809803 0.0110636945 2771.8549
|
||
|
|
194 -154.1826337198 0.154E-03 0.3017756718 0.0110617833 2794.7389
|
||
|
|
197 -154.1826490542 0.152E-03 0.3018308725 0.0110659003 2809.6605
|
||
|
|
201 -154.1826646083 0.153E-03 0.3018648176 0.0110705032 2813.5960
|
||
|
|
207 -154.1827307085 0.157E-03 0.3021564817 0.0110852400 2835.1914
|
||
|
|
213 -154.1827317075 0.153E-03 0.3021931020 0.0110845167 2849.4363
|
||
|
|
217 -154.1827432006 0.154E-03 0.3022625661 0.0110864610 2871.3043
|
||
|
|
218 -154.1827295213 0.154E-03 0.3021910297 0.0110837277 2875.3146
|
||
|
|
227 -154.1827118208 0.149E-03 0.3021442184 0.0110786206 2886.4413
|
||
|
|
229 -154.1827263528 0.148E-03 0.3022099682 0.0110817349 2916.8940
|
||
|
|
231 -154.1827200945 0.148E-03 0.3021768291 0.0110806274 2919.4898
|
||
|
|
234 -154.1827347084 0.149E-03 0.3022673099 0.0110827971 2946.5450
|
||
|
|
241 -154.1827396204 0.146E-03 0.3022678448 0.0110844582 2978.2877
|
||
|
|
254 -154.1828114147 0.147E-03 0.3026641392 0.0110979070 2998.8637
|
||
|
|
259 -154.1828075973 0.145E-03 0.3026399343 0.0110972813 3001.8784
|
||
|
|
260 -154.1827986418 0.144E-03 0.3025864316 0.0110957385 3018.1181
|
||
|
|
264 -154.1828202500 0.143E-03 0.3026803957 0.0111007110 3028.4093
|
||
|
|
267 -154.1828232177 0.142E-03 0.3026982038 0.0111010718 3042.6353
|
||
|
|
271 -154.1828117769 0.141E-03 0.3026539476 0.0110983187 3046.6483
|
||
|
|
272 -154.1828088341 0.140E-03 0.3026455524 0.0110974720 3067.7444
|
||
|
|
277 -154.1828046886 0.138E-03 0.3026319330 0.0110964215 3102.2844
|
||
|
|
293 -154.1827649991 0.135E-03 0.3023947920 0.0110894376 3125.0219
|
||
|
|
297 -154.1827654678 0.132E-03 0.3024066162 0.0110890822 3149.5283
|
||
|
|
302 -154.1827647197 0.131E-03 0.3023982860 0.0110889885 3160.1154
|
||
|
|
310 -154.1827959936 0.130E-03 0.3025499036 0.0110953819 3168.1294
|
||
|
|
314 -154.1828072239 0.129E-03 0.3026079506 0.0110973321 3171.5184
|
||
|
|
316 -154.1828142642 0.128E-03 0.3026412213 0.0110988195 3177.0194
|
||
|
|
320 -154.1827976534 0.127E-03 0.3025700276 0.0110951399 3209.3422
|
||
|
|
325 -154.1828280288 0.127E-03 0.3027281996 0.0111011388 3227.4765
|
||
|
|
342 -154.1828571531 0.124E-03 0.3028882301 0.0111070025 3233.0240
|
||
|
|
344 -154.1828634379 0.123E-03 0.3029308351 0.0111078411 3236.8608
|
||
|
|
351 -154.1828257480 0.120E-03 0.3027332425 0.0111004816 3251.6424
|
||
|
|
352 -154.1828332827 0.120E-03 0.3027795897 0.0111017407 3254.5477
|
||
|
|
357 -154.1828265578 0.118E-03 0.3027487333 0.0111001379 3273.8304
|
||
|
|
359 -154.1828155067 0.118E-03 0.3026905734 0.0110980208 3293.8626
|
||
|
|
374 -154.1827980223 0.115E-03 0.3026167811 0.0110941787 3314.1676
|
||
|
|
379 -154.1827905259 0.114E-03 0.3025822010 0.0110926108 3335.9123
|
||
|
|
384 -154.1827765954 0.113E-03 0.3025182960 0.0110894737 3374.4176
|
||
|
|
385 -154.1827822604 0.113E-03 0.3025483400 0.0110905411 3392.9502
|
||
|
|
418 -154.1828137889 0.106E-03 0.3027065707 0.0110967134 3417.2623
|
||
|
|
423 -154.1828191300 0.105E-03 0.3027333463 0.0110977875 3427.4796
|
||
|
|
438 -154.1828117595 0.102E-03 0.3027042119 0.0110961310 3449.2634
|
||
|
|
442 -154.1828053901 0.101E-03 0.3026740281 0.0110948199 3466.4781
|
||
|
|
454 -154.1828064244 0.994E-04 0.3026759761 0.0110950983 3470.4861
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 5889579
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.806175 GB ] [ VIRT MEM : 15.611034 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10402.114391 s ] [ CPU TIME: 724219.511766 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5768567
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.806175 GB ] [ VIRT MEM : 15.611034 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10402.127008 s ] [ CPU TIME: 724219.524296 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5768567
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9030581007815849
|
||
|
|
|
||
|
|
Summary at N_det = 5889579
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.12616290
|
||
|
|
# PT2 -0.05664352 0.00009940
|
||
|
|
# rPT2 -0.05602195 0.00009831
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18280642 0.00009940
|
||
|
|
# E+rPT2 -154.18218486 0.00009831
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 5889579
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 265888
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.546773934186589E-012
|
||
|
|
E = -154.126162903550
|
||
|
|
Variance = 0.302675976062039
|
||
|
|
PT norm = 0.105333272628368
|
||
|
|
PT2 = -5.664352085758954E-002
|
||
|
|
rPT2 = -5.602195179420871E-002
|
||
|
|
E+PT2 = -154.182806424408 +/- 9.940053458062868E-005
|
||
|
|
E+rPT2 = -154.182184855344 +/- 9.830977792843946E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.451875354557
|
||
|
|
Vee = 148.900465660574
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.975427183388
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0596 -154.18930859
|
||
|
|
-0.0631 -154.19056914
|
||
|
|
-0.0676 -154.18960207
|
||
|
|
-0.0727 -154.19022639
|
||
|
|
-0.0791 -154.18949218
|
||
|
|
-0.0867 -154.18925178
|
||
|
|
-0.0974 -154.18986386
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 924295
|
||
|
|
* Number of unique alpha determinants 924295
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.998398 GB ] [ VIRT MEM : 17.378014 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 11109.133489 s ] [ CPU TIME: 773342.217273 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 11779195
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 18.35224328935146
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1261629045 0.000000 0.126E-02
|
||
|
|
2 -154.1316901288 0.000000 0.141E-03
|
||
|
|
3 -154.1318221216 0.000000 0.148E-04
|
||
|
|
4 -154.1318442396 0.000000 0.103E-05
|
||
|
|
5 -154.1318465043 0.000000 0.247E-06
|
||
|
|
6 -154.1318469631 0.000000 0.310E-07
|
||
|
|
7 -154.1318470512 0.000000 0.561E-08
|
||
|
|
8 -154.1318470667 0.000000 0.104E-08
|
||
|
|
9 -154.1318470696 0.000000 0.196E-09
|
||
|
|
10 -154.1318470702 0.000000 0.420E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.317963 GB ] [ VIRT MEM : 30.811108 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18051.164518 s ] [ CPU TIME: 1255917.655035 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.909069 GB ] [ VIRT MEM : 17.294491 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18052.380360 s ] [ CPU TIME: 1255925.245816 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1318470701595
|
||
|
|
* S^2 of state 1 0.3536229559747058E-11
|
||
|
|
* Saved determinants 11779195
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.835732 GB ] [ VIRT MEM : 15.443069 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18183.095755 s ] [ CPU TIME: 1257508.280179 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 11542806
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.835732 GB ] [ VIRT MEM : 15.443069 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18183.120835 s ] [ CPU TIME: 1257510.082075 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 11542806
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1318470701595
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.814781 GB ] [ VIRT MEM : 17.429234 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18190.939117 s ] [ CPU TIME: 1257853.381057 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 11542806
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.814781 GB ] [ VIRT MEM : 17.429234 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18190.963291 s ] [ CPU TIME: 1257853.405116 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 11542806
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 11776554
|
||
|
|
* Number of fragmented tasks 5686
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 28.54180757559836
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1825411648 0.166E-02 0.2739159857 0.0098176121 1056.2049
|
||
|
|
4 -154.1822089839 0.121E-02 0.2735209514 0.0097222413 1223.2356
|
||
|
|
5 -154.1817506845 0.108E-02 0.2713279979 0.0096340351 1301.3014
|
||
|
|
6 -154.1817191963 0.882E-03 0.2710977962 0.0096275217 1453.7107
|
||
|
|
7 -154.1821671825 0.889E-03 0.2730169268 0.0097295268 1531.1527
|
||
|
|
8 -154.1829783791 0.110E-02 0.2774830227 0.0098810953 1662.7125
|
||
|
|
9 -154.1829975653 0.966E-03 0.2776723348 0.0098816546 1785.6558
|
||
|
|
10 -154.1829875409 0.851E-03 0.2779357402 0.0098759075 1827.7936
|
||
|
|
11 -154.1830790952 0.774E-03 0.2779907363 0.0099062416 1853.3586
|
||
|
|
12 -154.1828453831 0.780E-03 0.2767327603 0.0098585985 1921.9281
|
||
|
|
13 -154.1830417445 0.741E-03 0.2776909952 0.0098991958 1997.9267
|
||
|
|
14 -154.1830909851 0.709E-03 0.2779558152 0.0099066548 2033.7720
|
||
|
|
15 -154.1830927963 0.659E-03 0.2779239530 0.0099057566 2074.9888
|
||
|
|
18 -154.1830000477 0.553E-03 0.2773264742 0.0098908055 2124.2766
|
||
|
|
19 -154.1830900685 0.530E-03 0.2775612375 0.0099177661 2229.2260
|
||
|
|
20 -154.1832570537 0.518E-03 0.2784709769 0.0099496105 2290.6196
|
||
|
|
21 -154.1830221172 0.547E-03 0.2770533515 0.0099097601 2307.2610
|
||
|
|
22 -154.1829798000 0.524E-03 0.2769542341 0.0098974541 2323.5547
|
||
|
|
23 -154.1830367359 0.504E-03 0.2772385463 0.0099099252 2397.4152
|
||
|
|
27 -154.1829006629 0.492E-03 0.2763205216 0.0098882332 2559.4870
|
||
|
|
28 -154.1829129304 0.474E-03 0.2763810884 0.0098903813 2609.6207
|
||
|
|
29 -154.1830207049 0.457E-03 0.2771769257 0.0099032604 2624.3106
|
||
|
|
30 -154.1830169356 0.440E-03 0.2771609156 0.0099016440 2739.5524
|
||
|
|
32 -154.1830515683 0.403E-03 0.2776656322 0.0098967434 2756.1827
|
||
|
|
33 -154.1830587758 0.391E-03 0.2776309239 0.0099000488 2825.6983
|
||
|
|
35 -154.1830578547 0.372E-03 0.2774985707 0.0099044122 2929.1787
|
||
|
|
36 -154.1829870612 0.375E-03 0.2771674228 0.0098895210 2967.2829
|
||
|
|
40 -154.1830844662 0.385E-03 0.2777295481 0.0099057323 2978.2309
|
||
|
|
41 -154.1830965004 0.375E-03 0.2778119139 0.0099073075 2993.6321
|
||
|
|
42 -154.1830747747 0.367E-03 0.2776816890 0.0099035085 3010.4026
|
||
|
|
43 -154.1831081797 0.361E-03 0.2777796323 0.0099128927 3013.9857
|
||
|
|
45 -154.1832419350 0.357E-03 0.2785210337 0.0099374442 3081.0929
|
||
|
|
48 -154.1830756699 0.353E-03 0.2776537607 0.0099050073 3133.1334
|
||
|
|
49 -154.1830615222 0.346E-03 0.2775901550 0.0099020132 3180.0157
|
||
|
|
50 -154.1830932833 0.336E-03 0.2777368560 0.0099085704 3181.4777
|
||
|
|
52 -154.1832571672 0.352E-03 0.2786461997 0.0099385489 3233.2008
|
||
|
|
58 -154.1832168417 0.325E-03 0.2783932488 0.0099301450 3286.8290
|
||
|
|
60 -154.1832674795 0.319E-03 0.2786062767 0.0099415401 3298.8267
|
||
|
|
61 -154.1832718445 0.314E-03 0.2785756691 0.0099444307 3320.6718
|
||
|
|
65 -154.1834106443 0.308E-03 0.2793013603 0.0099705818 3346.6293
|
||
|
|
68 -154.1834008981 0.306E-03 0.2793418156 0.0099653807 3386.1420
|
||
|
|
69 -154.1834153689 0.302E-03 0.2794012498 0.0099684261 3400.8979
|
||
|
|
73 -154.1834500497 0.290E-03 0.2797252274 0.0099702171 3438.7799
|
||
|
|
74 -154.1835135567 0.293E-03 0.2800572191 0.0099823028 3495.5836
|
||
|
|
77 -154.1836467515 0.305E-03 0.2807531277 0.0100077102 3544.8597
|
||
|
|
81 -154.1837550549 0.292E-03 0.2813547303 0.0100277271 3561.6118
|
||
|
|
82 -154.1837660114 0.290E-03 0.2813908120 0.0100303695 3564.8530
|
||
|
|
84 -154.1837120844 0.286E-03 0.2810499731 0.0100215128 3573.3067
|
||
|
|
86 -154.1837058975 0.280E-03 0.2810429825 0.0100197361 3641.1417
|
||
|
|
89 -154.1837198039 0.281E-03 0.2809678619 0.0100275108 3731.7850
|
||
|
|
95 -154.1837426822 0.268E-03 0.2812789241 0.0100261944 3761.7188
|
||
|
|
98 -154.1837064785 0.262E-03 0.2811175448 0.0100182330 3770.3226
|
||
|
|
100 -154.1837541802 0.263E-03 0.2814033644 0.0100260671 3774.3309
|
||
|
|
103 -154.1837218989 0.256E-03 0.2812112900 0.0100210329 3830.5769
|
||
|
|
105 -154.1837016304 0.253E-03 0.2810771914 0.0100178885 3874.3383
|
||
|
|
107 -154.1837571642 0.252E-03 0.2813760407 0.0100282753 3893.7466
|
||
|
|
110 -154.1838283490 0.249E-03 0.2818304790 0.0100398185 3942.9347
|
||
|
|
113 -154.1837959811 0.244E-03 0.2816763718 0.0100329505 3973.1769
|
||
|
|
118 -154.1837752229 0.236E-03 0.2816300473 0.0100266852 3981.5686
|
||
|
|
119 -154.1837365590 0.237E-03 0.2814454620 0.0100185752 3987.9617
|
||
|
|
120 -154.1837337980 0.235E-03 0.2814804048 0.0100167216 4009.4557
|
||
|
|
123 -154.1837447389 0.230E-03 0.2815141865 0.0100196018 4064.1486
|
||
|
|
125 -154.1837411899 0.230E-03 0.2815070449 0.0100184977 4095.9356
|
||
|
|
126 -154.1837387814 0.228E-03 0.2814897928 0.0100180815 4116.9029
|
||
|
|
131 -154.1837859863 0.229E-03 0.2817525489 0.0100268971 4124.7467
|
||
|
|
134 -154.1837708674 0.224E-03 0.2816160861 0.0100260198 4156.0798
|
||
|
|
135 -154.1838043867 0.222E-03 0.2818325003 0.0100313452 4186.7589
|
||
|
|
136 -154.1838144434 0.221E-03 0.2818829281 0.0100331790 4198.1889
|
||
|
|
138 -154.1837973582 0.218E-03 0.2818251336 0.0100287707 4199.5764
|
||
|
|
139 -154.1837977423 0.216E-03 0.2818414196 0.0100283840 4213.0479
|
||
|
|
141 -154.1838036765 0.213E-03 0.2818366024 0.0100302032 4255.3229
|
||
|
|
144 -154.1837814106 0.210E-03 0.2816766157 0.0100269618 4272.6545
|
||
|
|
148 -154.1838058385 0.207E-03 0.2817819424 0.0100323747 4311.1368
|
||
|
|
151 -154.1838284298 0.207E-03 0.2819154818 0.0100363947 4325.8142
|
||
|
|
152 -154.1838194966 0.206E-03 0.2818832117 0.0100341714 4378.4580
|
||
|
|
154 -154.1838371796 0.205E-03 0.2819696769 0.0100379406 4431.8856
|
||
|
|
156 -154.1838314049 0.201E-03 0.2819060752 0.0100379060 4448.4719
|
||
|
|
159 -154.1838617824 0.198E-03 0.2820835474 0.0100430492 4472.3887
|
||
|
|
167 -154.1838453816 0.192E-03 0.2819552274 0.0100408658 4530.8338
|
||
|
|
169 -154.1838345818 0.190E-03 0.2818947370 0.0100389650 4559.9427
|
||
|
|
170 -154.1838299358 0.190E-03 0.2818825735 0.0100376919 4563.3318
|
||
|
|
171 -154.1838212067 0.189E-03 0.2818059257 0.0100370729 4576.1557
|
||
|
|
173 -154.1838185893 0.187E-03 0.2817828450 0.0100369042 4589.7167
|
||
|
|
174 -154.1837976217 0.187E-03 0.2816679437 0.0100330484 4598.1276
|
||
|
|
176 -154.1837845015 0.185E-03 0.2816094555 0.0100301053 4628.0328
|
||
|
|
181 -154.1837548212 0.181E-03 0.2814295340 0.0100252884 4672.0896
|
||
|
|
188 -154.1837354908 0.179E-03 0.2813093138 0.0100218708 4675.3546
|
||
|
|
189 -154.1837393891 0.178E-03 0.2813320077 0.0100227331 4676.7357
|
||
|
|
190 -154.1837240271 0.177E-03 0.2812613416 0.0100194077 4738.7476
|
||
|
|
193 -154.1837487712 0.176E-03 0.2814410461 0.0100227653 4776.9617
|
||
|
|
197 -154.1837322938 0.175E-03 0.2813636734 0.0100193733 4780.6186
|
||
|
|
203 -154.1837332885 0.171E-03 0.2813590912 0.0100195493 4795.4131
|
||
|
|
205 -154.1837268068 0.170E-03 0.2812879579 0.0100194940 4803.1568
|
||
|
|
208 -154.1836698493 0.171E-03 0.2810065162 0.0100080622 4840.9586
|
||
|
|
214 -154.1836805365 0.167E-03 0.2810948118 0.0100092813 4854.1062
|
||
|
|
215 -154.1836784458 0.166E-03 0.2810815370 0.0100089580 4903.1935
|
||
|
|
220 -154.1836531477 0.163E-03 0.2809536915 0.0100038851 4918.6566
|
||
|
|
221 -154.1836411454 0.163E-03 0.2808830036 0.0100017794 4927.2962
|
||
|
|
224 -154.1836093631 0.162E-03 0.2807181911 0.0099955256 4928.7408
|
||
|
|
228 -154.1835959587 0.161E-03 0.2806364567 0.0099932005 4939.6046
|
||
|
|
229 -154.1835758227 0.161E-03 0.2805298855 0.0099893318 4984.5467
|
||
|
|
230 -154.1835796766 0.160E-03 0.2805582905 0.0099900242 4993.6537
|
||
|
|
232 -154.1835594809 0.160E-03 0.2804474905 0.0099862084 5028.8500
|
||
|
|
236 -154.1835653520 0.160E-03 0.2804398661 0.0099884786 5049.9995
|
||
|
|
245 -154.1834943723 0.158E-03 0.2800145441 0.0099764740 5077.1299
|
||
|
|
250 -154.1834889242 0.156E-03 0.2799893092 0.0099753745 5081.9706
|
||
|
|
251 -154.1834858400 0.155E-03 0.2799749190 0.0099747080 5094.2817
|
||
|
|
252 -154.1834846994 0.155E-03 0.2799726299 0.0099743053 5138.8716
|
||
|
|
260 -154.1834961122 0.151E-03 0.2800437146 0.0099763520 5201.5410
|
||
|
|
263 -154.1835197277 0.151E-03 0.2801739640 0.0099806991 5216.3019
|
||
|
|
267 -154.1835144297 0.148E-03 0.2801335436 0.0099800544 5234.9196
|
||
|
|
275 -154.1834959220 0.145E-03 0.2800653324 0.0099754166 5283.4247
|
||
|
|
288 -154.1834735516 0.141E-03 0.2799562487 0.0099706698 5328.7096
|
||
|
|
293 -154.1834640943 0.139E-03 0.2798888934 0.0099694318 5368.3806
|
||
|
|
299 -154.1834653463 0.140E-03 0.2799179605 0.0099690113 5381.0104
|
||
|
|
302 -154.1834369587 0.137E-03 0.2797353757 0.0099645781 5394.7505
|
||
|
|
308 -154.1834274488 0.135E-03 0.2796928003 0.0099623634 5423.4615
|
||
|
|
314 -154.1834424858 0.134E-03 0.2797559135 0.0099659409 5452.2406
|
||
|
|
317 -154.1834310423 0.133E-03 0.2796912458 0.0099637443 5460.0441
|
||
|
|
323 -154.1834484533 0.133E-03 0.2798257748 0.0099661889 5471.7208
|
||
|
|
328 -154.1834299308 0.131E-03 0.2797270644 0.0099626675 5499.3650
|
||
|
|
333 -154.1834002144 0.130E-03 0.2795719823 0.0099568964 5503.4586
|
||
|
|
335 -154.1834019410 0.130E-03 0.2795851990 0.0099571099 5504.5128
|
||
|
|
342 -154.1834231459 0.127E-03 0.2797064543 0.0099608381 5558.1247
|
||
|
|
343 -154.1834315188 0.127E-03 0.2797587622 0.0099621855 5576.4879
|
||
|
|
352 -154.1834003280 0.125E-03 0.2795894152 0.0099562206 5583.3916
|
||
|
|
356 -154.1834011467 0.124E-03 0.2796006842 0.0099561032 5596.5018
|
||
|
|
361 -154.1833953780 0.123E-03 0.2795772078 0.0099548854 5609.0427
|
||
|
|
362 -154.1834000804 0.123E-03 0.2795966042 0.0099559191 5610.9332
|
||
|
|
363 -154.1833897417 0.123E-03 0.2795372791 0.0099540587 5643.6361
|
||
|
|
371 -154.1833534683 0.121E-03 0.2793373225 0.0099472100 5659.1107
|
||
|
|
378 -154.1833707547 0.120E-03 0.2794399659 0.0099501527 5723.2616
|
||
|
|
388 -154.1833719732 0.119E-03 0.2794395187 0.0099507447 5768.4737
|
||
|
|
393 -154.1833525348 0.118E-03 0.2793426286 0.0099467555 5800.3872
|
||
|
|
402 -154.1833810657 0.118E-03 0.2795135042 0.0099519277 5821.4258
|
||
|
|
418 -154.1833489434 0.115E-03 0.2793381124 0.0099458428 5858.4159
|
||
|
|
424 -154.1833594607 0.113E-03 0.2793852518 0.0099480558 5866.4868
|
||
|
|
430 -154.1833476434 0.112E-03 0.2793165867 0.0099459678 5885.9225
|
||
|
|
439 -154.1833688458 0.111E-03 0.2794452020 0.0099495200 5893.4666
|
||
|
|
441 -154.1833610348 0.110E-03 0.2794039768 0.0099479862 5929.8126
|
||
|
|
452 -154.1833668756 0.109E-03 0.2794267289 0.0099494623 5953.7962
|
||
|
|
454 -154.1833561400 0.107E-03 0.2793771598 0.0099472068 5957.3442
|
||
|
|
462 -154.1833419805 0.106E-03 0.2792872367 0.0099448735 6011.7138
|
||
|
|
487 -154.1833582088 0.105E-03 0.2793788587 0.0099476899 6030.5339
|
||
|
|
489 -154.1833558402 0.104E-03 0.2793729335 0.0099469257 6068.2126
|
||
|
|
516 -154.1833627744 0.101E-03 0.2794005402 0.0099484629 6075.9902
|
||
|
|
517 -154.1833682957 0.101E-03 0.2794337992 0.0099494026 6110.4272
|
||
|
|
521 -154.1833614441 0.100E-03 0.2793891233 0.0099482544 6111.9854
|
||
|
|
525 -154.1833605679 0.992E-04 0.2793822585 0.0099481088 6113.2856
|
||
|
|
530 -154.1833663236 0.985E-04 0.2794098794 0.0099493844 6131.3957
|
||
|
|
531 -154.1833700728 0.983E-04 0.2794237377 0.0099503137 6154.2276
|
||
|
|
548 -154.1833861352 0.969E-04 0.2794977064 0.0099536862 6178.1358
|
||
|
|
552 -154.1833799407 0.964E-04 0.2794609328 0.0099525702 6197.9704
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 11779195
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.154896 GB ] [ VIRT MEM : 20.049999 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24433.185513 s ] [ CPU TIME: 1699498.445460 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 11542806
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.154896 GB ] [ VIRT MEM : 20.049999 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24433.209694 s ] [ CPU TIME: 1699498.469527 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 11542806
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9118100817341890
|
||
|
|
|
||
|
|
Summary at N_det = 11779195
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.13184707
|
||
|
|
# PT2 -0.05153266 0.00009619
|
||
|
|
# rPT2 -0.05102484 0.00009524
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18337973 0.00009619
|
||
|
|
# E+rPT2 -154.18287191 0.00009524
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 11779195
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 474442
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.536229559747058E-012
|
||
|
|
E = -154.131847070160
|
||
|
|
Variance = 0.279465681019837
|
||
|
|
PT norm = 9.976157248145814E-002
|
||
|
|
PT2 = -5.153266146182339E-002
|
||
|
|
rPT2 = -5.102484327379454E-002
|
||
|
|
E+PT2 = -154.183379731621 +/- 9.618595623141245E-005
|
||
|
|
E+rPT2 = -154.182871913433 +/- 9.523811118282239E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.455451241413
|
||
|
|
Vee = 148.886827508467
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.986957055743
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0560 -154.18988738
|
||
|
|
-0.0596 -154.18967383
|
||
|
|
-0.0631 -154.19015757
|
||
|
|
-0.0676 -154.18973230
|
||
|
|
-0.0727 -154.19010443
|
||
|
|
-0.0791 -154.18960981
|
||
|
|
-0.0867 -154.18939249
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 1494015
|
||
|
|
* Number of unique alpha determinants 1494015
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.720055 GB ] [ VIRT MEM : 23.086838 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27386.205324 s ] [ CPU TIME: 1904610.927388 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 23558394
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 35.65689772367477
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1318470704 0.000000 0.158E-02
|
||
|
|
2 -154.1389092963 0.000000 0.217E-03
|
||
|
|
3 -154.1391101250 0.000000 0.206E-04
|
||
|
|
4 -154.1391437110 0.000000 0.169E-05
|
||
|
|
5 -154.1391475089 0.000000 0.431E-06
|
||
|
|
6 -154.1391484232 0.000000 0.792E-07
|
||
|
|
7 -154.1391486441 0.000000 0.163E-07
|
||
|
|
8 -154.1391486867 0.000000 0.312E-08
|
||
|
|
9 -154.1391486955 0.000000 0.637E-09
|
||
|
|
10 -154.1391486973 0.000000 0.132E-09
|
||
|
|
11 -154.1391486976 0.000000 0.269E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 41.599457 GB ] [ VIRT MEM : 50.118591 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59763.003371 s ] [ CPU TIME: 4145822.335320 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.552723 GB ] [ VIRT MEM : 22.911053 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59765.508354 s ] [ CPU TIME: 4145830.443023 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1391486976493
|
||
|
|
* S^2 of state 1 0.2322271700376930E-11
|
||
|
|
* Saved determinants 23558394
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.810520 GB ] [ VIRT MEM : 23.171280 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60031.194408 s ] [ CPU TIME: 4148984.842374 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 23100982
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.810520 GB ] [ VIRT MEM : 23.171280 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60031.244575 s ] [ CPU TIME: 4148988.445833 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 23100982
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1391486976493
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 21.546112 GB ] [ VIRT MEM : 25.678669 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60048.480359 s ] [ CPU TIME: 4149712.763705 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 23100982
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 21.546112 GB ] [ VIRT MEM : 25.678669 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60048.528347 s ] [ CPU TIME: 4149712.811524 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 23100982
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 23336538
|
||
|
|
* Number of fragmented tasks 5827
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 29.73245475865901
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1839687618 0.660E-03 0.2497956844 0.0084448662 1757.0113
|
||
|
|
4 -154.1847289437 0.866E-03 0.2544958041 0.0085674753 1942.0689
|
||
|
|
5 -154.1836321407 0.135E-02 0.2482033507 0.0083683731 2278.9445
|
||
|
|
6 -154.1834385100 0.110E-02 0.2463733177 0.0083530430 2478.0075
|
||
|
|
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|
|
412 -154.1843232975 0.116E-03 0.2499986282 0.0085572726 10467.4917
|
||
|
|
417 -154.1843302640 0.116E-03 0.2500436843 0.0085584085 10496.3477
|
||
|
|
418 -154.1843287314 0.116E-03 0.2500320627 0.0085582436 10515.2036
|
||
|
|
421 -154.1843477480 0.114E-03 0.2501180372 0.0085625486 10529.1542
|
||
|
|
422 -154.1843463210 0.114E-03 0.2501071069 0.0085623599 10582.6767
|
||
|
|
430 -154.1843455359 0.112E-03 0.2501198873 0.0085616289 10625.5546
|
||
|
|
432 -154.1843555781 0.112E-03 0.2501693954 0.0085637655 10626.5783
|
||
|
|
436 -154.1843761043 0.112E-03 0.2502790971 0.0085677837 10638.2368
|
||
|
|
440 -154.1843962633 0.111E-03 0.2503857401 0.0085716414 10663.3777
|
||
|
|
442 -154.1843890409 0.111E-03 0.2503426383 0.0085703762 10670.1569
|
||
|
|
446 -154.1843903240 0.109E-03 0.2503771635 0.0085698383 10689.1917
|
||
|
|
452 -154.1843822160 0.108E-03 0.2503362902 0.0085682886 10725.0307
|
||
|
|
454 -154.1843830027 0.108E-03 0.2503330306 0.0085686774 10752.4956
|
||
|
|
460 -154.1843757484 0.107E-03 0.2502866525 0.0085677102 10768.9956
|
||
|
|
466 -154.1843661514 0.107E-03 0.2502204302 0.0085663374 10789.9697
|
||
|
|
472 -154.1843759273 0.106E-03 0.2502824184 0.0085679124 10796.0877
|
||
|
|
473 -154.1843745663 0.106E-03 0.2502752040 0.0085676496 10828.6796
|
||
|
|
474 -154.1843743525 0.106E-03 0.2502613181 0.0085680367 10881.1166
|
||
|
|
491 -154.1843626060 0.105E-03 0.2501990829 0.0085657982 10901.3894
|
||
|
|
499 -154.1843636483 0.104E-03 0.2501987004 0.0085660775 10910.6757
|
||
|
|
502 -154.1843640202 0.104E-03 0.2502135217 0.0085658388 10947.0799
|
||
|
|
507 -154.1843444955 0.103E-03 0.2501092844 0.0085621701 10972.6813
|
||
|
|
511 -154.1843483245 0.102E-03 0.2501261193 0.0085631103 11003.4727
|
||
|
|
513 -154.1843569188 0.102E-03 0.2501746804 0.0085646324 11012.7238
|
||
|
|
523 -154.1843723399 0.102E-03 0.2502702034 0.0085672020 11035.7929
|
||
|
|
534 -154.1843496930 0.100E-03 0.2501403443 0.0085631901 11096.8747
|
||
|
|
539 -154.1843553138 0.999E-04 0.2501704309 0.0085642382 11133.9287
|
||
|
|
544 -154.1843643052 0.100E-03 0.2502183477 0.0085659013 11155.5226
|
||
|
|
556 -154.1843769805 0.979E-04 0.2502734871 0.0085688497 11174.1148
|
||
|
|
558 -154.1843708114 0.978E-04 0.2502380893 0.0085677225 11190.1067
|
||
|
|
563 -154.1843821810 0.979E-04 0.2503141937 0.0085694375 11221.4758
|
||
|
|
564 -154.1843834763 0.977E-04 0.2503170162 0.0085697963 11288.7252
|
||
|
|
573 -154.1843630821 0.972E-04 0.2502020058 0.0085660554 11299.1196
|
||
|
|
583 -154.1843874598 0.969E-04 0.2503450905 0.0085704233 11308.2677
|
||
|
|
587 -154.1843838875 0.964E-04 0.2503119586 0.0085702012 11322.4922
|
||
|
|
593 -154.1843945218 0.966E-04 0.2503603121 0.0085724509 11324.2967
|
||
|
|
595 -154.1844005667 0.967E-04 0.2503928694 0.0085735348 11425.2276
|
||
|
|
611 -154.1843870925 0.948E-04 0.2503302395 0.0085706881 11450.4312
|
||
|
|
618 -154.1843686702 0.942E-04 0.2502222160 0.0085674706 11474.7788
|
||
|
|
627 -154.1843882529 0.939E-04 0.2503354291 0.0085709454 11500.6396
|
||
|
|
632 -154.1843892630 0.937E-04 0.2503387856 0.0085712065 11526.9336
|
||
|
|
638 -154.1843632825 0.934E-04 0.2502093928 0.0085659533 11544.4266
|
||
|
|
645 -154.1843534669 0.930E-04 0.2501481727 0.0085643571 11598.1786
|
||
|
|
656 -154.1843471044 0.923E-04 0.2501019064 0.0085635823 11643.8238
|
||
|
|
682 -154.1843566865 0.917E-04 0.2501798931 0.0085645663 11691.1496
|
||
|
|
684 -154.1843538080 0.915E-04 0.2501678416 0.0085639264 11692.2412
|
||
|
|
698 -154.1843495035 0.905E-04 0.2501190050 0.0085637043 11713.7236
|
||
|
|
704 -154.1843466832 0.901E-04 0.2500991491 0.0085633355 11719.9889
|
||
|
|
705 -154.1843448573 0.900E-04 0.2500874836 0.0085630568 11782.1647
|
||
|
|
715 -154.1843525297 0.890E-04 0.2501413476 0.0085640805 11783.1828
|
||
|
|
726 -154.1843595255 0.883E-04 0.2501814029 0.0085653006 11789.5106
|
||
|
|
735 -154.1843535698 0.876E-04 0.2501596205 0.0085639651 11830.4576
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 23558394
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.114315 GB ] [ VIRT MEM : 29.196976 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 71972.538105 s ] [ CPU TIME: 4993698.290279 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 23100982
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.114315 GB ] [ VIRT MEM : 29.196976 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 71972.587884 s ] [ CPU TIME: 4993698.339888 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 23100982
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9226707129089428
|
||
|
|
|
||
|
|
Summary at N_det = 23558394
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.13914870
|
||
|
|
# PT2 -0.04521035 0.00008747
|
||
|
|
# rPT2 -0.04482642 0.00008673
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18435904 0.00008747
|
||
|
|
# E+rPT2 -154.18397512 0.00008673
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 23558394
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 918225
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.322271700376930E-012
|
||
|
|
E = -154.139148697649
|
||
|
|
Variance = 0.250197533631455
|
||
|
|
PT norm = 9.254585505360970E-002
|
||
|
|
PT2 = -4.521034542813024E-002
|
||
|
|
rPT2 = -4.482641901537237E-002
|
||
|
|
E+PT2 = -154.184359043077 +/- 8.747272598962138E-005
|
||
|
|
E+rPT2 = -154.183975116665 +/- 8.672990729214574E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.461756395953
|
||
|
|
Vee = 148.870346697485
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.002441393774
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0510 -154.19195338
|
||
|
|
-0.0560 -154.19114200
|
||
|
|
-0.0596 -154.19071474
|
||
|
|
-0.0631 -154.19073457
|
||
|
|
-0.0676 -154.19035428
|
||
|
|
-0.0727 -154.19044739
|
||
|
|
-0.0791 -154.19002225
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 2451060
|
||
|
|
* Number of unique alpha determinants 2451060
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.976368 GB ] [ VIRT MEM : 36.110954 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 84179.143037 s ] [ CPU TIME: 5838339.184643 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 47116811
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 69.72740865126252
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
1 -154.1391486977 0.000000 0.181E-02
|
||
|
|
2 -154.1473926954 0.000000 0.280E-03
|
||
|
|
3 -154.1476651307 0.000000 0.273E-04
|
||
|
|
4 -154.1477122248 0.000000 0.236E-05
|
||
|
|
5 -154.1477178818 0.000000 0.595E-06
|
||
|
|
6 -154.1477191748 0.000000 0.115E-06
|
||
|
|
7 -154.1477195261 0.000000 0.287E-07
|
||
|
|
8 -154.1477196087 0.000000 0.619E-08
|
||
|
|
9 -154.1477196267 0.000000 0.143E-08
|
||
|
|
10 -154.1477196309 0.000000 0.359E-09
|
||
|
|
11 -154.1477196319 0.000000 0.842E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 76.725452 GB ] [ VIRT MEM : 90.172981 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 216972.127882 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.632092 GB ] [ VIRT MEM : 35.759876 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 216977.165133 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1477196318847
|
||
|
|
* S^2 of state 1 0.4618092932872559E-11
|
||
|
|
* Saved determinants 47116811
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.562035 GB ] [ VIRT MEM : 30.625202 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 217503.580856 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 46226791
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.562035 GB ] [ VIRT MEM : 30.625202 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 217503.684764 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 46226791
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1477196318847
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 35.739063 GB ] [ VIRT MEM : 38.820843 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 217540.798686 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 46226791
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 35.739063 GB ] [ VIRT MEM : 38.820843 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 217540.897960 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 46226791
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 46465906
|
||
|
|
* Number of fragmented tasks 6045
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 32.11400666300207
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1869027894 0.124E-02 0.2224351301 0.0072433105 2944.7137
|
||
|
|
4 -154.1863029773 0.111E-02 0.2190051294 0.0071380301 3439.5056
|
||
|
|
5 -154.1861017375 0.912E-03 0.2180194478 0.0070981411 3953.5586
|
||
|
|
6 -154.1860378934 0.736E-03 0.2181430856 0.0070719584 4391.5106
|
||
|
|
7 -154.1859616908 0.627E-03 0.2178570351 0.0070506507 4699.0720
|
||
|
|
8 -154.1855024859 0.690E-03 0.2157965450 0.0069528208 5106.7990
|
||
|
|
9 -154.1852748404 0.618E-03 0.2148475406 0.0068996089 5531.3380
|
||
|
|
10 -154.1856902395 0.712E-03 0.2171068753 0.0069756429 5686.3073
|
||
|
|
11 -154.1856768643 0.610E-03 0.2169806703 0.0069739713 5729.3038
|
||
|
|
12 -154.1858587272 0.600E-03 0.2176589169 0.0070180126 5865.2853
|
||
|
|
13 -154.1856942374 0.576E-03 0.2167059289 0.0069884766 5949.1828
|
||
|
|
14 -154.1857168096 0.547E-03 0.2164062572 0.0070071976 6217.4665
|
||
|
|
15 -154.1859332869 0.553E-03 0.2174350001 0.0070507768 6453.2711
|
||
|
|
17 -154.1854928245 0.571E-03 0.2149670381 0.0069694656 6597.5848
|
||
|
|
18 -154.1857246230 0.587E-03 0.2158746035 0.0070247059 6629.1639
|
||
|
|
19 -154.1856626414 0.568E-03 0.2154539664 0.0070156715 7041.7607
|
||
|
|
20 -154.1856043691 0.541E-03 0.2152827767 0.0070018289 7165.8673
|
||
|
|
21 -154.1855240101 0.523E-03 0.2148533017 0.0069860335 7333.2073
|
||
|
|
22 -154.1855121642 0.499E-03 0.2148102046 0.0069819856 7334.7885
|
||
|
|
23 -154.1852856497 0.518E-03 0.2135233690 0.0069395663 7363.5597
|
||
|
|
24 -154.1852377345 0.498E-03 0.2133571163 0.0069276009 7623.2770
|
||
|
|
25 -154.1852156736 0.478E-03 0.2132457058 0.0069233636 7726.6908
|
||
|
|
26 -154.1851260408 0.468E-03 0.2126252731 0.0069108809 7947.4036
|
||
|
|
27 -154.1852994887 0.483E-03 0.2135665447 0.0069428218 7970.8206
|
||
|
|
28 -154.1852712250 0.465E-03 0.2132377451 0.0069430586 8240.1472
|
||
|
|
29 -154.1853941636 0.466E-03 0.2139749427 0.0069646648 8356.0397
|
||
|
|
30 -154.1853903710 0.450E-03 0.2139751531 0.0069627579 8596.3807
|
||
|
|
31 -154.1853157255 0.441E-03 0.2135880854 0.0069484501 8672.2273
|
||
|
|
32 -154.1852548105 0.432E-03 0.2131757333 0.0069392311 8761.0687
|
||
|
|
33 -154.1853516760 0.425E-03 0.2138142274 0.0069543222 8984.8303
|
||
|
|
34 -154.1854449421 0.423E-03 0.2144166044 0.0069688267 9065.2796
|
||
|
|
35 -154.1854032011 0.413E-03 0.2141166759 0.0069626953 9360.7138
|
||
|
|
37 -154.1855277210 0.398E-03 0.2145892617 0.0069929981 9447.4073
|
||
|
|
38 -154.1856055283 0.386E-03 0.2149994739 0.0070070775 9471.2989
|
||
|
|
40 -154.1855835775 0.387E-03 0.2148891638 0.0070026862 9477.2033
|
||
|
|
41 -154.1856067565 0.380E-03 0.2148787360 0.0070109008 9640.7687
|
||
|
|
42 -154.1856080977 0.371E-03 0.2148763844 0.0070110719 9807.4446
|
||
|
|
43 -154.1857148100 0.378E-03 0.2155461917 0.0070290204 10003.5070
|
||
|
|
44 -154.1856632913 0.372E-03 0.2152413048 0.0070203287 10026.0738
|
||
|
|
46 -154.1857996285 0.396E-03 0.2161106649 0.0070418332 10143.8597
|
||
|
|
47 -154.1856988892 0.400E-03 0.2155492719 0.0070233031 10155.6987
|
||
|
|
48 -154.1857562588 0.398E-03 0.2159229176 0.0070319323 10218.9518
|
||
|
|
49 -154.1857465875 0.390E-03 0.2158283036 0.0070312767 10279.8325
|
||
|
|
50 -154.1857173301 0.383E-03 0.2156912143 0.0070249495 10388.9624
|
||
|
|
51 -154.1856714753 0.378E-03 0.2154344655 0.0070163679 10449.1729
|
||
|
|
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|
|
381 -154.1855381544 0.133E-03 0.2150641733 0.0069787115 18886.4464
|
||
|
|
383 -154.1855297794 0.132E-03 0.2150365714 0.0069767079 18901.2145
|
||
|
|
386 -154.1855530681 0.132E-03 0.2151495310 0.0069814064 18914.6198
|
||
|
|
387 -154.1855480485 0.132E-03 0.2151238095 0.0069804084 18996.2107
|
||
|
|
392 -154.1855462460 0.131E-03 0.2151144506 0.0069800113 19000.0147
|
||
|
|
394 -154.1855403860 0.130E-03 0.2150931030 0.0069786349 19022.4654
|
||
|
|
397 -154.1855584155 0.130E-03 0.2152092115 0.0069814996 19048.6284
|
||
|
|
398 -154.1855526453 0.130E-03 0.2151648829 0.0069808179 19056.7432
|
||
|
|
401 -154.1855515455 0.130E-03 0.2151582252 0.0069806422 19085.2361
|
||
|
|
402 -154.1855493597 0.129E-03 0.2151419535 0.0069803928 19113.5058
|
||
|
|
403 -154.1855452706 0.129E-03 0.2151122949 0.0069797891 19134.7700
|
||
|
|
405 -154.1855456476 0.128E-03 0.2151243906 0.0069796748 19203.1887
|
||
|
|
410 -154.1855514295 0.128E-03 0.2151554556 0.0069807341 19229.6137
|
||
|
|
414 -154.1855555590 0.127E-03 0.2151688841 0.0069817571 19231.6464
|
||
|
|
415 -154.1855584506 0.127E-03 0.2151946129 0.0069820103 19252.7897
|
||
|
|
417 -154.1855611525 0.126E-03 0.2152204771 0.0069821635 19291.0067
|
||
|
|
418 -154.1855717330 0.126E-03 0.2152880508 0.0069838422 19312.8110
|
||
|
|
423 -154.1855685928 0.125E-03 0.2152866843 0.0069827701 19378.7308
|
||
|
|
428 -154.1855756254 0.125E-03 0.2153261669 0.0069842880 19400.2467
|
||
|
|
430 -154.1855727809 0.125E-03 0.2153069797 0.0069838860 19407.1374
|
||
|
|
432 -154.1855677735 0.124E-03 0.2152771972 0.0069829888 19481.6825
|
||
|
|
437 -154.1855856740 0.124E-03 0.2153910291 0.0069857061 19540.6126
|
||
|
|
438 -154.1855930394 0.124E-03 0.2154304050 0.0069870544 19550.7027
|
||
|
|
440 -154.1855942881 0.123E-03 0.2154478026 0.0069871008 19557.4997
|
||
|
|
442 -154.1855852295 0.123E-03 0.2153951500 0.0069854565 19615.4117
|
||
|
|
452 -154.1855984753 0.121E-03 0.2154840596 0.0069874355 19621.7667
|
||
|
|
453 -154.1855877142 0.122E-03 0.2154206015 0.0069855385 19663.3941
|
||
|
|
455 -154.1855732364 0.121E-03 0.2153396902 0.0069828571 19680.0837
|
||
|
|
460 -154.1855466875 0.121E-03 0.2151599283 0.0069787910 19697.6256
|
||
|
|
462 -154.1855407287 0.121E-03 0.2151224458 0.0069778124 19716.5209
|
||
|
|
466 -154.1855341106 0.120E-03 0.2150909318 0.0069764207 19724.9117
|
||
|
|
467 -154.1855352248 0.120E-03 0.2150970259 0.0069766389 19755.9740
|
||
|
|
472 -154.1855366700 0.119E-03 0.2151052316 0.0069768547 19774.6664
|
||
|
|
473 -154.1855360159 0.119E-03 0.2151024639 0.0069766854 19859.9677
|
||
|
|
479 -154.1855342344 0.117E-03 0.2150872298 0.0069765324 19864.2388
|
||
|
|
480 -154.1855313965 0.117E-03 0.2150701283 0.0069760012 19940.2247
|
||
|
|
489 -154.1855258377 0.116E-03 0.2150272354 0.0069752866 19955.8670
|
||
|
|
490 -154.1855260199 0.115E-03 0.2150242411 0.0069754473 20017.1167
|
||
|
|
497 -154.1855135258 0.114E-03 0.2149282703 0.0069737371 20088.9220
|
||
|
|
506 -154.1855205251 0.113E-03 0.2149812381 0.0069746231 20091.0903
|
||
|
|
515 -154.1855164460 0.113E-03 0.2149464404 0.0069741075 20124.6988
|
||
|
|
516 -154.1855151718 0.112E-03 0.2149408756 0.0069738522 20134.5929
|
||
|
|
519 -154.1855215748 0.113E-03 0.2149672043 0.0069753546 20169.9544
|
||
|
|
522 -154.1855188469 0.113E-03 0.2149415583 0.0069750986 20186.0382
|
||
|
|
524 -154.1855198739 0.113E-03 0.2149422524 0.0069754136 20188.5847
|
||
|
|
525 -154.1855215149 0.112E-03 0.2149581193 0.0069755164 20233.9008
|
||
|
|
530 -154.1855146727 0.112E-03 0.2149195472 0.0069742854 20280.9708
|
||
|
|
531 -154.1855162378 0.111E-03 0.2149346841 0.0069743930 20298.6512
|
||
|
|
534 -154.1855117102 0.111E-03 0.2149151104 0.0069733890 20332.1782
|
||
|
|
539 -154.1855017724 0.110E-03 0.2148543199 0.0069717054 20349.0746
|
||
|
|
544 -154.1855188412 0.111E-03 0.2149660445 0.0069742833 20395.6691
|
||
|
|
545 -154.1855179377 0.110E-03 0.2149667377 0.0069739671 20420.0558
|
||
|
|
551 -154.1855304160 0.110E-03 0.2150472578 0.0069759437 20447.7207
|
||
|
|
553 -154.1855311806 0.110E-03 0.2150557548 0.0069759614 20455.2112
|
||
|
|
554 -154.1855270686 0.110E-03 0.2150295135 0.0069752806 20460.5862
|
||
|
|
556 -154.1855275663 0.110E-03 0.2150377462 0.0069751899 20487.7586
|
||
|
|
557 -154.1855245116 0.110E-03 0.2150173494 0.0069746977 20516.5729
|
||
|
|
558 -154.1855246185 0.109E-03 0.2150105969 0.0069749571 20540.5688
|
||
|
|
565 -154.1855383011 0.109E-03 0.2151002935 0.0069770535 20566.4797
|
||
|
|
566 -154.1855455239 0.109E-03 0.2151455355 0.0069782848 20681.0536
|
||
|
|
577 -154.1855374854 0.108E-03 0.2150995030 0.0069768422 20712.2011
|
||
|
|
583 -154.1855517430 0.107E-03 0.2151827394 0.0069792739 20778.1757
|
||
|
|
593 -154.1855514405 0.106E-03 0.2151940325 0.0069789243 20861.8494
|
||
|
|
602 -154.1855490795 0.105E-03 0.2151875881 0.0069782716 20896.1031
|
||
|
|
606 -154.1855399354 0.105E-03 0.2151331436 0.0069766955 20983.5137
|
||
|
|
612 -154.1855296998 0.104E-03 0.2150902781 0.0069744556 21077.1476
|
||
|
|
623 -154.1855245134 0.104E-03 0.2150579359 0.0069735746 21087.9954
|
||
|
|
626 -154.1855294105 0.103E-03 0.2150931091 0.0069743046 21126.7759
|
||
|
|
627 -154.1855282221 0.103E-03 0.2150871043 0.0069740696 21168.1247
|
||
|
|
638 -154.1855302573 0.102E-03 0.2151049747 0.0069743458 21186.9329
|
||
|
|
639 -154.1855294441 0.102E-03 0.2150986212 0.0069742094 21200.6228
|
||
|
|
645 -154.1855174203 0.101E-03 0.2150274610 0.0069721422 21210.3298
|
||
|
|
647 -154.1855165637 0.101E-03 0.2150252349 0.0069719100 21217.2416
|
||
|
|
653 -154.1855041180 0.100E-03 0.2149452709 0.0069698903 21250.7757
|
||
|
|
657 -154.1855043812 0.100E-03 0.2149461337 0.0069699711 21273.4833
|
||
|
|
661 -154.1855030776 0.995E-04 0.2149424935 0.0069695808 21281.2099
|
||
|
|
664 -154.1855033766 0.993E-04 0.2149409032 0.0069697495 21338.9079
|
||
|
|
666 -154.1855061864 0.991E-04 0.2149636988 0.0069700714 21357.2994
|
||
|
|
669 -154.1855071700 0.989E-04 0.2149712152 0.0069701959 21453.5317
|
||
|
|
684 -154.1855315402 0.976E-04 0.2151185379 0.0069744270 21467.7924
|
||
|
|
685 -154.1855369611 0.976E-04 0.2151432090 0.0069755746 21483.7670
|
||
|
|
694 -154.1855268932 0.980E-04 0.2150966606 0.0069735973 21513.2924
|
||
|
|
695 -154.1855273533 0.979E-04 0.2151014520 0.0069736056 21548.7516
|
||
|
|
701 -154.1855315792 0.972E-04 0.2151281319 0.0069743200 21644.1571
|
||
|
|
713 -154.1855349252 0.961E-04 0.2151556511 0.0069746360 21699.3227
|
||
|
|
719 -154.1855360530 0.954E-04 0.2151747995 0.0069745115 21715.6556
|
||
|
|
734 -154.1855204552 0.947E-04 0.2150931199 0.0069714987 21764.2568
|
||
|
|
745 -154.1855383455 0.941E-04 0.2151887223 0.0069747210 21815.7955
|
||
|
|
746 -154.1855366843 0.939E-04 0.2151786959 0.0069744306 21898.7377
|
||
|
|
760 -154.1855175192 0.928E-04 0.2150736765 0.0069708468 21937.1039
|
||
|
|
764 -154.1855202810 0.927E-04 0.2150852507 0.0069714226 21963.1918
|
||
|
|
775 -154.1855238470 0.916E-04 0.2150929907 0.0069724256 21968.0420
|
||
|
|
781 -154.1855244205 0.914E-04 0.2151021894 0.0069723803 22029.9516
|
||
|
|
790 -154.1855164693 0.910E-04 0.2150586149 0.0069708594 22035.5610
|
||
|
|
793 -154.1855206518 0.907E-04 0.2150888550 0.0069714076 22040.3008
|
||
|
|
796 -154.1855144950 0.904E-04 0.2150559778 0.0069702171 22107.0396
|
||
|
|
805 -154.1855245980 0.898E-04 0.2151172751 0.0069719208 22187.2917
|
||
|
|
817 -154.1855149716 0.884E-04 0.2150667322 0.0069699567 22195.2071
|
||
|
|
822 -154.1855103943 0.881E-04 0.2150483584 0.0069688720 22213.6094
|
||
|
|
832 -154.1855101327 0.877E-04 0.2150470579 0.0069688510 22238.2696
|
||
|
|
836 -154.1855128214 0.874E-04 0.2150583383 0.0069694557 22251.1415
|
||
|
|
841 -154.1855244169 0.876E-04 0.2151176154 0.0069717530 22271.5498
|
||
|
|
849 -154.1855190914 0.868E-04 0.2150893458 0.0069707229 22273.1664
|
||
|
|
856 -154.1855353579 0.867E-04 0.2151791433 0.0069737331 22277.3847
|
||
|
|
862 -154.1855395814 0.865E-04 0.2152024343 0.0069744720 22280.8348
|
||
|
|
866 -154.1855342021 0.862E-04 0.2151689842 0.0069736815 22300.5778
|
||
|
|
871 -154.1855355304 0.858E-04 0.2151701560 0.0069740987 22304.0882
|
||
|
|
872 -154.1855386887 0.858E-04 0.2151893453 0.0069746223 22309.3707
|
||
|
|
873 -154.1855390500 0.857E-04 0.2151857874 0.0069748631 22314.7857
|
||
|
|
876 -154.1855473167 0.858E-04 0.2152324023 0.0069763545 22346.1325
|
||
|
|
879 -154.1855468782 0.857E-04 0.2152267612 0.0069764054 22358.4991
|
||
|
|
880 -154.1855468935 0.856E-04 0.2152219770 0.0069765869 22379.1501
|
||
|
|
886 -154.1855421868 0.854E-04 0.2151953403 0.0069757097 22386.3707
|
||
|
|
891 -154.1855446755 0.841E-04 0.2152090148 0.0069762351 22437.2947
|
||
|
|
898 -154.1855447075 0.836E-04 0.2152092524 0.0069762035 22459.0117
|
||
|
|
904 -154.1855496803 0.834E-04 0.2152342109 0.0069771698 22493.8687
|
||
|
|
905 -154.1855538973 0.835E-04 0.2152594925 0.0069778767 22503.0456
|
||
|
|
918 -154.1855572312 0.829E-04 0.2152637174 0.0069789274 22556.4677
|
||
|
|
919 -154.1855592146 0.828E-04 0.2152736532 0.0069793045 22566.0672
|
||
|
|
929 -154.1855681966 0.823E-04 0.2153265085 0.0069807727 22605.4427
|
||
|
|
936 -154.1855615247 0.822E-04 0.2152858281 0.0069796359 22652.8636
|
||
|
|
951 -154.1855607665 0.815E-04 0.2152750329 0.0069796491 22674.0398
|
||
|
|
965 -154.1855484092 0.809E-04 0.2152070506 0.0069774073 22711.5241
|
||
|
|
974 -154.1855615364 0.794E-04 0.2152905239 0.0069794744 22734.7397
|
||
|
|
978 -154.1855630880 0.791E-04 0.2153034139 0.0069796196 22749.6779
|
||
|
|
983 -154.1855634010 0.789E-04 0.2153001076 0.0069797969 22772.5349
|
||
|
|
985 -154.1855566321 0.789E-04 0.2152618996 0.0069785699 22778.8639
|
||
|
|
986 -154.1855528614 0.789E-04 0.2152403319 0.0069778985 22782.2749
|
||
|
|
995 -154.1855420471 0.784E-04 0.2151770665 0.0069759916 22839.1769
|
||
|
|
1003 -154.1855373160 0.779E-04 0.2151550779 0.0069750194 22859.5571
|
||
|
|
1012 -154.1855492071 0.778E-04 0.2152306574 0.0069769260 22884.5660
|
||
|
|
1026 -154.1855401309 0.772E-04 0.2151679950 0.0069756358 22942.6253
|
||
|
|
1037 -154.1855295381 0.766E-04 0.2151091364 0.0069737171 22947.6368
|
||
|
|
1043 -154.1855211000 0.763E-04 0.2150567062 0.0069723561 23055.1956
|
||
|
|
1070 -154.1855385728 0.754E-04 0.2151579929 0.0069753452 23063.6400
|
||
|
|
1071 -154.1855328138 0.747E-04 0.2151366114 0.0069739184 23183.0900
|
||
|
|
1072 -154.1855317279 0.747E-04 0.2151289541 0.0069737540 23184.7515
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 47116811
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 36.510918 GB ] [ VIRT MEM : 40.057220 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 240902.109609 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 46226791
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 36.510918 GB ] [ VIRT MEM : 40.057220 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 240902.209675 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 46226791
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.000000
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9353619032595026
|
||
|
|
|
||
|
|
Summary at N_det = 47116811
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -154.14771963
|
||
|
|
# PT2 -0.03781537 0.00007318
|
||
|
|
# rPT2 -0.03755346 0.00007267
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18553501 0.00007318
|
||
|
|
# E+rPT2 -154.18527309 0.00007267
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 47116811
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 1919823
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 4.618092932872559E-012
|
||
|
|
E = -154.147719631885
|
||
|
|
Variance = 0.215141355118579
|
||
|
|
PT norm = 8.351319970026701E-002
|
||
|
|
PT2 = -3.781537408969653E-002
|
||
|
|
rPT2 = -3.755345919630636E-002
|
||
|
|
E+PT2 = -154.185535005974 +/- 7.317881637050696E-005
|
||
|
|
E+rPT2 = -154.185273091081 +/- 7.267196902734338E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.467457025263
|
||
|
|
Vee = 148.849051633825
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.020866152509
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0448 -154.19197510
|
||
|
|
-0.0510 -154.19196647
|
||
|
|
-0.0560 -154.19157881
|
||
|
|
-0.0596 -154.19127193
|
||
|
|
-0.0631 -154.19119238
|
||
|
|
-0.0676 -154.19088980
|
||
|
|
-0.0727 -154.19085496
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 4096066
|
||
|
|
* Number of unique alpha determinants 4096066
|
||
|
|
|
||
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.. >>>>> [ RES MEM : 51.161499 GB ] [ VIRT MEM : 61.546638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 287916.373559 s ] [ CPU TIME: ************** 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 94233642
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* Number of threads for diagonalization 72
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* Memory(Gb) 116.0106066577137
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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