3751 lines
172 KiB
Plaintext
3751 lines
172 KiB
Plaintext
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Date: 02/11/2020 13:06:35
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : imidazole
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Task server running : tcp://172.28.1.29:41279
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* mo_num 206
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010914 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001089 s ] [ CPU TIME: 0.144124 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010914 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.008331 s ] [ CPU TIME: 0.591668 s ] <<<<< ..
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* N_int 4
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MO map initialized: 227303181
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012623 GB ] [ VIRT MEM : 4.870811 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.027012 s ] [ CPU TIME: 1.776668 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012623 GB ] [ VIRT MEM : 4.870811 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.029326 s ] [ CPU TIME: 1.924990 s ] <<<<< ..
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AO map initialized : 384490315
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015865 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047514 s ] [ CPU TIME: 3.062447 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015911 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051479 s ] [ CPU TIME: 3.309585 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015957 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.059566 s ] [ CPU TIME: 3.732460 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016045 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.066119 s ] [ CPU TIME: 4.066059 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016262 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.071066 s ] [ CPU TIME: 4.382547 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016262 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.072515 s ] [ CPU TIME: 4.478680 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017738 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.211466 s ] [ CPU TIME: 10.904619 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017879 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.216108 s ] [ CPU TIME: 11.201773 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017902 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.219690 s ] [ CPU TIME: 11.431348 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017914 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.222592 s ] [ CPU TIME: 11.617388 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.220470 1.090138 0.000000
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C 6.000000 -0.807622 -0.859083 0.000000
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C 6.000000 0.551194 -1.021351 0.000000
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N 7.000000 -1.007266 0.502268 0.000000
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N 7.000000 1.186497 0.201529 0.000000
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H 1.000000 0.346620 2.157711 0.000000
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H 1.000000 -1.891812 0.974232 0.000000
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H 1.000000 -1.621208 -1.558740 0.000000
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H 1.000000 1.104255 -1.942086 0.000000
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 2202.68785476685 MB
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Number of AO integrals : 191596254
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cpu time : 3544.71400400000 s
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wall time : 53.6202049255371 s ( x 66.1078041182904 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.980488 GB ] [ VIRT MEM : 7.399471 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53.795015 s ] [ CPU TIME: 3550.874553 s ] <<<<< ..
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Buffers : 364.4832 MB / core
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26.80851 % in 16.5871849060059 s 1416.19925308228 MB
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34.46809 % in 47.7203240394592 s 3358.64888000488 MB
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73.61702 % in 61.2159440517426 s 3361.73462677002 MB
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91.06383 % in 72.3824141025543 s 3360.75054931641 MB
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Molecular integrals provided:
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Size of MO map 3364.97252273560 MB
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Number of MO integrals: 174393041
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cpu time : 5520.37556000000 s
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wall time : 88.0055088996887 s ( x 62.7276136348724 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 6.801121 GB ] [ VIRT MEM : 12.297386 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 141.713420 s ] [ CPU TIME: 9070.605344 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 6.801121 GB ] [ VIRT MEM : 12.297386 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 141.715168 s ] [ CPU TIME: 9070.727932 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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Read psi_coef 1 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 6.801186 GB ] [ VIRT MEM : 12.297386 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 141.827016 s ] [ CPU TIME: 9078.538778 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 6.801186 GB ] [ VIRT MEM : 12.297386 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 141.827806 s ] [ CPU TIME: 9078.593988 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 6.807186 GB ] [ VIRT MEM : 12.303356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 141.847946 s ] [ CPU TIME: 9080.007901 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.807259 GB ] [ VIRT MEM : 12.303356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 141.890992 s ] [ CPU TIME: 9082.982264 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 6.807259 GB ] [ VIRT MEM : 12.303356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 141.891745 s ] [ CPU TIME: 9083.035084 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 6.807987 GB ] [ VIRT MEM : 12.309326 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 141.893078 s ] [ CPU TIME: 9083.120085 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 6.808956 GB ] [ VIRT MEM : 12.309326 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 141.895361 s ] [ CPU TIME: 9083.281216 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 6.808956 GB ] [ VIRT MEM : 12.309326 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 141.896132 s ] [ CPU TIME: 9083.335749 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 6.808956 GB ] [ VIRT MEM : 12.309326 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 141.950025 s ] [ CPU TIME: 9087.099438 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 6.808956 GB ] [ VIRT MEM : 12.309326 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 141.950802 s ] [ CPU TIME: 9087.154034 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 8.811848 GB ] [ VIRT MEM : 14.315193 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 147.409495 s ] [ CPU TIME: 9161.552254 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 8.811848 GB ] [ VIRT MEM : 14.315193 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 147.433553 s ] [ CPU TIME: 9161.553345 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 8.813293 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 147.512443 s ] [ CPU TIME: 9166.295202 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 8.813293 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 147.513274 s ] [ CPU TIME: 9166.352368 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 8.813293 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 147.535037 s ] [ CPU TIME: 9167.836133 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 8.813293 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 147.563192 s ] [ CPU TIME: 9169.801210 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 147.630512 s ] [ CPU TIME: 9174.579135 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 147.631307 s ] [ CPU TIME: 9174.635997 s ] <<<<< ..
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.. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 147.644886 s ] [ CPU TIME: 9175.598093 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 147.645693 s ] [ CPU TIME: 9175.656150 s ] <<<<< ..
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.. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 147.646000 s ] [ CPU TIME: 9175.677978 s ] <<<<< ..
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* Nuclear repulsion energy 163.5043497210638
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 147.647159 s ] [ CPU TIME: 9175.760387 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 8.821606 GB ] [ VIRT MEM : 14.391293 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 147.658027 s ] [ CPU TIME: 9176.538568 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 8.821606 GB ] [ VIRT MEM : 14.391293 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 147.658833 s ] [ CPU TIME: 9176.595811 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 8.821606 GB ] [ VIRT MEM : 14.391293 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 147.659811 s ] [ CPU TIME: 9176.665775 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ RES MEM : 8.821846 GB ] [ VIRT MEM : 14.391293 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 147.686463 s ] [ CPU TIME: 9178.553714 s ] <<<<< ..
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* Energy of state 1 -224.8927918045908
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* S^2 of state 1 0.000000000000000
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* Saved determinants 1
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--------------------------------------------------------------------------------
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* Number of unique beta determinants 1
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* Number of unique alpha determinants 1
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 8.822147 GB ] [ VIRT MEM : 14.403496 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 148.080778 s ] [ CPU TIME: 9199.587291 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 8.822147 GB ] [ VIRT MEM : 14.403496 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 148.081646 s ] [ CPU TIME: 9199.650264 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 8.822365 GB ] [ VIRT MEM : 14.409466 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 148.082616 s ] [ CPU TIME: 9199.719522 s ] <<<<< ..
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.. >>>>> [ RES MEM : 8.822365 GB ] [ VIRT MEM : 14.409466 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 148.082993 s ] [ CPU TIME: 9199.746518 s ] <<<<< ..
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* Number of generators 1
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.. >>>>> [ RES MEM : 8.822365 GB ] [ VIRT MEM : 14.409466 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 148.083360 s ] [ CPU TIME: 9199.773212 s ] <<<<< ..
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* Number of selectors 1
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* Number of comb teeth 1
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* Number of core MOs 5
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* pt2_n_tasks_max 1
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* PT2 Energy denominator -224.8927918045908
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* Estimated memory/thread (Gb) 0.2384185791015625E-06
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* Number of virtual MOs 0
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* Number of active MOs 201
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Active MOs:
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6 7 8 9 10 11
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12 13 14 15 16 17
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18 19 20 21 22 23
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24 25 26 27 28 29
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30 31 32 33 34 35
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36 37 38 39 40 41
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42 43 44 45 46 47
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48 49 50 51 52 53
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54 55 56 57 58 59
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60 61 62 63 64 65
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66 67 68 69 70 71
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72 73 74 75 76 77
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78 79 80 81 82 83
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84 85 86 87 88 89
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90 91 92 93 94 95
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96 97 98 99 100 101
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102 103 104 105 106 107
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108 109 110 111 112 113
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114 115 116 117 118 119
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120 121 122 123 124 125
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126 127 128 129 130 131
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132 133 134 135 136 137
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138 139 140 141 142 143
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144 145 146 147 148 149
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150 151 152 153 154 155
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156 157 158 159 160 161
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162 163 164 165 166 167
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168 169 170 171 172 173
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174 175 176 177 178 179
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180 181 182 183 184 185
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186 187 188 189 190 191
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||
|
192 193 194 195 196 197
|
||
|
198 199 200 201 202 203
|
||
|
204 205 206
|
||
|
* Number of inactive MOs 0
|
||
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.824402 GB ] [ VIRT MEM : 14.426155 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 148.127614 s ] [ CPU TIME: 9202.266822 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.824425 GB ] [ VIRT MEM : 14.426155 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 155.988368 s ] [ CPU TIME: 9222.396578 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.824627 GB ] [ VIRT MEM : 14.426155 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 155.995806 s ] [ CPU TIME: 9222.911602 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Saved determinants 5
|
||
|
* Number of unique beta determinants 5
|
||
|
* Number of unique alpha determinants 5
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.824883 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 157.460344 s ] [ CPU TIME: 9237.434948 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio -0.2507208206863066E-02
|
||
|
|
||
|
Summary at N_det = 5
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -224.89279180
|
||
|
# PT2 -1.18752237 0.00000000
|
||
|
# rPT2 -0.79497522 0.00000000
|
||
|
#
|
||
|
# E+PT2 -226.08031418 0.00000000
|
||
|
# E+rPT2 -225.68776702 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 5
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 0.000000000000000E+000
|
||
|
E = -224.892791804591
|
||
|
Variance = 3.83283640127353
|
||
|
PT norm = 0.702698655539853
|
||
|
PT2 = -1.18752237116673
|
||
|
rPT2 = -0.794975215831683
|
||
|
E+PT2 = -226.080314175758 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -225.687767020423 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.824883 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 157.461966 s ] [ CPU TIME: 9237.551431 s ] <<<<< ..
|
||
|
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
Vnn : Nucleus-Nucleus potential energy
|
||
|
Ven : Electron-Nucleus potential energy
|
||
|
Vee : Electron-Electron potential energy
|
||
|
Vecp : Potential energy of the pseudo-potentials
|
||
|
T : Electronic kinetic energy
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.209486432738
|
||
|
Vee = 239.952969734381
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 224.859375172702
|
||
|
|
||
|
|
||
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.825748 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 157.523842 s ] [ CPU TIME: 9241.935939 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.825748 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 157.527175 s ] [ CPU TIME: 9242.165246 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.825748 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 157.530444 s ] [ CPU TIME: 9242.390585 s ] <<<<< ..
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.826183 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 157.555548 s ] [ CPU TIME: 9244.150860 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -224.9168820464424
|
||
|
* S^2 of state 1 0.000000000000000
|
||
|
* Saved determinants 5
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 5
|
||
|
* Number of unique alpha determinants 5
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.826355 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 157.604200 s ] [ CPU TIME: 9247.590857 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.826355 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 157.604578 s ] [ CPU TIME: 9247.618017 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -224.9168820464424
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.832897 GB ] [ VIRT MEM : 14.432133 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 157.614161 s ] [ CPU TIME: 9248.296320 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.832897 GB ] [ VIRT MEM : 14.432133 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 157.614532 s ] [ CPU TIME: 9248.323129 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 5
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.2289864551275968E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.9603633871 0.103 3.7797445065 0.3705120531 3.7965
|
||
|
4 -226.0461813382 0.00 3.7837542014 0.4366845862 3.7967
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.838753 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 161.441148 s ] [ CPU TIME: 9281.355742 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.838753 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 161.441520 s ] [ CPU TIME: 9281.381797 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.2734904178896818E-01
|
||
|
|
||
|
Summary at N_det = 5
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -224.91688205
|
||
|
# PT2 -1.12929929 0.00000000
|
||
|
# rPT2 -0.78604539 0.00000000
|
||
|
#
|
||
|
# E+PT2 -226.04618134 0.00000000
|
||
|
# E+rPT2 -225.70292743 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 5
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 0.000000000000000E+000
|
||
|
E = -224.916882046442
|
||
|
Variance = 3.78375420137483
|
||
|
PT norm = 0.660821145402316
|
||
|
PT2 = -1.12929929179913
|
||
|
rPT2 = -0.786045387162947
|
||
|
E+PT2 = -226.046181338242 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -225.702927433605 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.285131114297
|
||
|
Vee = 239.953823976178
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 224.910075370613
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.7950 -227.03741808
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.838943 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 161.492916 s ] [ CPU TIME: 9284.822246 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -224.9293884254357
|
||
|
* S^2 of state 1 0.2363634578965737E-02
|
||
|
* Saved determinants 10
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 7
|
||
|
* Number of unique alpha determinants 7
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839115 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 161.543972 s ] [ CPU TIME: 9288.277583 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 10
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839115 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 161.544345 s ] [ CPU TIME: 9288.303536 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 10
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -224.9293884254357
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839115 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 161.549393 s ] [ CPU TIME: 9288.650395 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 10
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839115 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 161.549760 s ] [ CPU TIME: 9288.675917 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 10
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 10
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.2299601100385189E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.9383860541 0.108 3.8656989089 0.3372250828 3.7546
|
||
|
9 -226.0274953365 0.00 3.7554884196 0.4064950445 3.7548
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839195 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 165.321991 s ] [ CPU TIME: 9338.019474 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 10
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839195 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 165.322364 s ] [ CPU TIME: 9338.045101 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 10
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.4244619425667052E-01
|
||
|
|
||
|
Summary at N_det = 10
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -224.92938843
|
||
|
# PT2 -1.09810691 0.00000000
|
||
|
# rPT2 -0.78073998 0.00000000
|
||
|
#
|
||
|
# E+PT2 -226.02749534 0.00000000
|
||
|
# E+rPT2 -225.71012840 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 10
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 2.363634578965737E-003
|
||
|
E = -224.929388425436
|
||
|
Variance = 3.75548841958625
|
||
|
PT norm = 0.637569638979866
|
||
|
PT2 = -1.09810691110441
|
||
|
rPT2 = -0.780739978686942
|
||
|
E+PT2 = -226.027495336540 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -225.710128404123 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.319100842888
|
||
|
Vee = 239.950377496785
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 224.934985199603
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.7860 -226.76981789
|
||
|
-0.7950 -226.94734015
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839233 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 165.372699 s ] [ CPU TIME: 9341.364012 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -224.9434015279857
|
||
|
* S^2 of state 1 0.6968594978405529E-02
|
||
|
* Saved determinants 20
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 11
|
||
|
* Number of unique alpha determinants 11
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839340 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 165.421291 s ] [ CPU TIME: 9344.547601 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 20
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839340 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 165.421618 s ] [ CPU TIME: 9344.569963 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 20
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -224.9434015279857
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839340 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 165.425903 s ] [ CPU TIME: 9344.855592 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 20
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839340 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 165.426230 s ] [ CPU TIME: 9344.877841 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 20
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 20
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.2319074198603630E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.8820387656 0.154 3.5801508521 0.3101727572 4.1932
|
||
|
19 -226.0101191350 0.00 3.7183685048 0.3828639306 4.2216
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839363 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 169.669914 s ] [ CPU TIME: 9438.851865 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 20
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839363 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 169.670286 s ] [ CPU TIME: 9438.877216 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 20
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.5929423874940491E-01
|
||
|
|
||
|
Summary at N_det = 20
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -224.94340153
|
||
|
# PT2 -1.06671761 0.00000000
|
||
|
# rPT2 -0.77138291 0.00000000
|
||
|
#
|
||
|
# E+PT2 -226.01011914 0.00000000
|
||
|
# E+rPT2 -225.71478444 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 20
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 6.968594978405529E-003
|
||
|
E = -224.943401527986
|
||
|
Variance = 3.71836850475966
|
||
|
PT norm = 0.618759994307717
|
||
|
PT2 = -1.06671760702947
|
||
|
rPT2 = -0.771382912996234
|
||
|
E+PT2 = -226.010119135015 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -225.714784440982 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.350978363152
|
||
|
Vee = 239.941173299965
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 224.962053814138
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.7807 -226.09862136
|
||
|
-0.7860 -226.31174926
|
||
|
-0.7950 -226.60575558
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839844 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 169.788897 s ] [ CPU TIME: 9446.621742 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -224.9596192819849
|
||
|
* S^2 of state 1 0.1780107864433090E-01
|
||
|
* Saved determinants 40
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 17
|
||
|
* Number of unique alpha determinants 17
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839928 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 169.862622 s ] [ CPU TIME: 9451.598314 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 40
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839928 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 169.862993 s ] [ CPU TIME: 9451.624071 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 40
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -224.9596192819849
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839928 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 169.868237 s ] [ CPU TIME: 9451.984463 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 40
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.839928 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 169.868605 s ] [ CPU TIME: 9452.010127 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 40
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 40
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.2358020395040512E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.8426258510 0.175 3.6377636820 0.2766939749 5.2337
|
||
|
39 -225.9894232421 0.00 3.6655073439 0.3592233797 5.2343
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.840015 GB ] [ VIRT MEM : 14.437527 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 175.127147 s ] [ CPU TIME: 9647.925232 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 40
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.840015 GB ] [ VIRT MEM : 14.437527 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 175.127517 s ] [ CPU TIME: 9647.947856 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 40
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.7883381464073939E-01
|
||
|
|
||
|
Summary at N_det = 40
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -224.95961928
|
||
|
# PT2 -1.02980396 0.00000000
|
||
|
# rPT2 -0.75764144 0.00000000
|
||
|
#
|
||
|
# E+PT2 -225.98942324 0.00000000
|
||
|
# E+rPT2 -225.71726072 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 40
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.780107864433090E-002
|
||
|
E = -224.959619281985
|
||
|
Variance = 3.66550734387456
|
||
|
PT norm = 0.599352467023283
|
||
|
PT2 = -1.02980396016354
|
||
|
rPT2 = -0.757641441078251
|
||
|
E+PT2 = -225.989423242148 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -225.717260723063 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.372701858401
|
||
|
Vee = 239.921011384662
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 224.987721470690
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.7714 -225.85379151
|
||
|
-0.7807 -225.94442893
|
||
|
-0.7860 -226.06978656
|
||
|
-0.7950 -226.28719798
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.840988 GB ] [ VIRT MEM : 14.439438 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 175.182195 s ] [ CPU TIME: 9651.327569 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -224.9797587937194
|
||
|
* S^2 of state 1 0.1189149902799937E-01
|
||
|
* Saved determinants 80
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 35
|
||
|
* Number of unique alpha determinants 35
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.841240 GB ] [ VIRT MEM : 14.439606 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 175.244380 s ] [ CPU TIME: 9655.427672 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 80
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.841240 GB ] [ VIRT MEM : 14.439606 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 175.244756 s ] [ CPU TIME: 9655.453424 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 80
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -224.9797587937194
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.841240 GB ] [ VIRT MEM : 14.439606 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 175.250001 s ] [ CPU TIME: 9655.808912 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 80
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.841240 GB ] [ VIRT MEM : 14.439606 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 175.250371 s ] [ CPU TIME: 9655.834143 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 80
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 80
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.2435912787914276E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.8341233802 0.162 3.6056989389 0.2596181886 7.7601
|
||
|
70 -225.9597362162 0.960E-02 3.6308676049 0.3266105633 8.7970
|
||
|
75 -225.9606989766 0.897E-02 3.6270897425 0.3275331404 9.8337
|
||
|
76 -225.9700358043 0.00 3.6076184079 0.3346313437 9.8338
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.848747 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 185.111755 s ] [ CPU TIME: 10149.791360 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 80
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.848747 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 185.112143 s ] [ CPU TIME: 10149.815551 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 80
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.1027599525489090
|
||
|
|
||
|
Summary at N_det = 80
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -224.97975879
|
||
|
# PT2 -0.99027701 0.00000000
|
||
|
# rPT2 -0.74198543 0.00000000
|
||
|
#
|
||
|
# E+PT2 -225.97003580 0.00000000
|
||
|
# E+rPT2 -225.72174422 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 80
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.189149902799937E-002
|
||
|
E = -224.979758793719
|
||
|
Variance = 3.60761840792695
|
||
|
PT norm = 0.578473286946020
|
||
|
PT2 = -0.990277010549334
|
||
|
rPT2 = -0.741985429321980
|
||
|
E+PT2 = -225.970035804269 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -225.721744223041 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.387527502516
|
||
|
Vee = 239.894987935368
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 225.008431052365
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.7576 -225.93423076
|
||
|
-0.7714 -225.89801591
|
||
|
-0.7807 -225.93169255
|
||
|
-0.7860 -226.00250967
|
||
|
-0.7950 -226.14112215
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.849342 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 185.178921 s ] [ CPU TIME: 10154.145407 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -225.0038188958702
|
||
|
* S^2 of state 1 0.1544912496249237E-01
|
||
|
* Saved determinants 160
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 58
|
||
|
* Number of unique alpha determinants 58
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.849400 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 186.087402 s ] [ CPU TIME: 10170.788430 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 160
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.849400 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 186.087808 s ] [ CPU TIME: 10170.816380 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 160
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -225.0038188958702
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.849400 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 186.093239 s ] [ CPU TIME: 10171.201591 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 160
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.849400 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 186.093620 s ] [ CPU TIME: 10171.229065 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 160
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 160
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.2591697573661804E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.8107021706 0.161 3.5405194438 0.2363838028 9.4967
|
||
|
70 -225.9370196992 0.955E-02 3.5552703960 0.3005119727 10.8125
|
||
|
72 -225.9391582239 0.949E-02 3.5645403655 0.3010128184 12.2595
|
||
|
116 -225.9434255800 0.589E-02 3.5350739733 0.3057555454 13.4986
|
||
|
140 -225.9454789556 0.496E-02 3.5328194816 0.3070389039 15.1117
|
||
|
152 -225.9466268737 0.464E-02 3.5381463073 0.3072326260 16.2061
|
||
|
154 -225.9493328013 0.00 3.5367971392 0.3085702557 16.2063
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.850140 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 202.324206 s ] [ CPU TIME: 11144.657697 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 160
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.850140 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 202.324574 s ] [ CPU TIME: 11144.681153 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 160
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.1311203873141441
|
||
|
|
||
|
Summary at N_det = 160
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -225.00381890
|
||
|
# PT2 -0.94551391 0.00000000
|
||
|
# rPT2 -0.72255494 0.00000000
|
||
|
#
|
||
|
# E+PT2 -225.94933280 0.00000000
|
||
|
# E+rPT2 -225.72637384 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 160
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.544912496249237E-002
|
||
|
E = -225.003818895870
|
||
|
Variance = 3.53679713918089
|
||
|
PT norm = 0.555491004141993
|
||
|
PT2 = -0.945513905452268
|
||
|
rPT2 = -0.722554942194521
|
||
|
E+PT2 = -225.949332801322 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -225.726373838065 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.406447389756
|
||
|
Vee = 239.863757626164
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 225.034521146658
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.7420 -225.89853376
|
||
|
-0.7576 -225.91355499
|
||
|
-0.7714 -225.90171822
|
||
|
-0.7807 -225.91993340
|
||
|
-0.7860 -225.96396097
|
||
|
-0.7950 -226.05489828
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.856541 GB ] [ VIRT MEM : 14.449356 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 202.462958 s ] [ CPU TIME: 11153.760967 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -225.0335820647977
|
||
|
* S^2 of state 1 0.2154315181978051E-01
|
||
|
* Saved determinants 320
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 117
|
||
|
* Number of unique alpha determinants 117
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.856575 GB ] [ VIRT MEM : 14.449356 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 202.529651 s ] [ CPU TIME: 11157.901377 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 320
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.856575 GB ] [ VIRT MEM : 14.449356 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 202.529989 s ] [ CPU TIME: 11157.924500 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 320
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -225.0335820647977
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.856575 GB ] [ VIRT MEM : 14.449356 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 202.535918 s ] [ CPU TIME: 11158.326306 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 320
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.856575 GB ] [ VIRT MEM : 14.449356 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 202.536277 s ] [ CPU TIME: 11158.350928 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 320
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 320
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.2903267145156860E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.7640656078 0.185 3.3786945879 0.2059851322 13.0633
|
||
|
96 -225.9106232199 0.920E-02 3.4188512569 0.2727115658 15.2623
|
||
|
137 -225.9194921219 0.801E-02 3.4326707188 0.2765017930 16.6444
|
||
|
142 -225.9196744383 0.773E-02 3.4308554939 0.2767255748 17.6863
|
||
|
147 -225.9215035918 0.766E-02 3.4428050212 0.2768461586 19.3683
|
||
|
183 -225.9254401151 0.644E-02 3.4477703759 0.2786231825 20.5447
|
||
|
195 -225.9235256347 0.633E-02 3.4400971812 0.2780246628 21.6699
|
||
|
214 -225.9260120124 0.604E-02 3.4539442287 0.2783082706 23.2213
|
||
|
222 -225.9239229208 0.617E-02 3.4471922696 0.2775834980 24.3023
|
||
|
230 -225.9248133183 0.602E-02 3.4496954661 0.2778708193 25.3053
|
||
|
266 -225.9274922831 0.554E-02 3.4550440712 0.2789591852 26.5590
|
||
|
286 -225.9252326389 0.538E-02 3.4482301667 0.2781285695 28.0025
|
||
|
300 -225.9245348059 0.537E-02 3.4540781689 0.2773231480 29.2014
|
||
|
313 -225.9283084069 0.00 3.4538566166 0.2793840823 29.7333
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.857731 GB ] [ VIRT MEM : 14.449585 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 232.293332 s ] [ CPU TIME: 13126.296998 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 320
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.857731 GB ] [ VIRT MEM : 14.449585 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 232.293695 s ] [ CPU TIME: 13126.320290 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 320
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.1656065688485564
|
||
|
|
||
|
Summary at N_det = 320
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -225.03358206
|
||
|
# PT2 -0.89472634 0.00000000
|
||
|
# rPT2 -0.69934147 0.00000000
|
||
|
#
|
||
|
# E+PT2 -225.92830841 0.00000000
|
||
|
# E+rPT2 -225.73292353 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 320
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 2.154315181978051E-002
|
||
|
E = -225.033582064798
|
||
|
Variance = 3.45385661657800
|
||
|
PT norm = 0.528567954258408
|
||
|
PT2 = -0.894726342121243
|
||
|
rPT2 = -0.699341467915166
|
||
|
E+PT2 = -225.928308406919 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -225.732923532713 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.417006280880
|
||
|
Vee = 239.820308655892
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 225.058765839127
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.7226 -225.93024312
|
||
|
-0.7420 -225.91656749
|
||
|
-0.7576 -225.91862226
|
||
|
-0.7714 -225.91061965
|
||
|
-0.7807 -225.92006355
|
||
|
-0.7860 -225.94792868
|
||
|
-0.7950 -226.00847463
|
||
|
=========== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.869709 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 232.580433 s ] [ CPU TIME: 13145.815743 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -225.0721995250705
|
||
|
* S^2 of state 1 0.3173850213944733E-01
|
||
|
* Saved determinants 640
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 184
|
||
|
* Number of unique alpha determinants 184
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.869709 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 233.114139 s ] [ CPU TIME: 13161.720982 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 640
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.869709 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 233.114506 s ] [ CPU TIME: 13161.747103 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 640
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -225.0721995250705
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.869709 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 233.120913 s ] [ CPU TIME: 13162.193762 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 640
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.869709 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 233.121276 s ] [ CPU TIME: 13162.219470 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 640
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 640
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.3526406288146973E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.7403717954 0.178 3.1560727042 0.1817360780 18.9766
|
||
|
141 -225.8889456194 0.921E-02 3.2672686909 0.2445284359 20.1951
|
||
|
166 -225.8918294306 0.841E-02 3.2759507112 0.2454608684 22.6725
|
||
|
197 -225.8974163543 0.833E-02 3.2981547921 0.2470206258 24.5766
|
||
|
201 -225.8983193135 0.822E-02 3.3095736613 0.2468013007 26.8729
|
||
|
242 -225.8983026592 0.711E-02 3.3169143420 0.2462425395 28.7156
|
||
|
273 -225.9008857016 0.683E-02 3.3284683096 0.2468884836 30.6096
|
||
|
279 -225.9012115126 0.670E-02 3.3310561799 0.2468552553 32.1971
|
||
|
306 -225.9010838284 0.643E-02 3.3346794925 0.2465292641 34.0767
|
||
|
319 -225.9008112428 0.617E-02 3.3304109063 0.2466689253 35.9136
|
||
|
344 -225.9017193357 0.580E-02 3.3338087657 0.2469145087 37.0446
|
||
|
366 -225.8996136062 0.559E-02 3.3261834854 0.2462726961 38.0686
|
||
|
378 -225.8993335619 0.545E-02 3.3304038949 0.2458783294 39.3138
|
||
|
386 -225.8992312082 0.534E-02 3.3283216370 0.2459628476 40.5734
|
||
|
409 -225.9005367009 0.522E-02 3.3368058992 0.2460795353 41.7876
|
||
|
414 -225.9024093705 0.551E-02 3.3445470563 0.2465573995 43.8528
|
||
|
448 -225.9028338846 0.519E-02 3.3400130911 0.2470842982 44.9247
|
||
|
455 -225.9027040555 0.511E-02 3.3383195813 0.2471284834 46.3346
|
||
|
483 -225.9043685228 0.495E-02 3.3445152630 0.2476366380 47.5126
|
||
|
488 -225.9037250866 0.493E-02 3.3423692412 0.2474054238 48.7206
|
||
|
508 -225.9042009175 0.481E-02 3.3427673692 0.2476255118 50.3882
|
||
|
536 -225.9037214194 0.476E-02 3.3469931393 0.2471104753 51.4637
|
||
|
548 -225.9035171911 0.466E-02 3.3444298214 0.2471727934 52.4935
|
||
|
567 -225.9038014529 0.454E-02 3.3430694636 0.2474261853 53.5048
|
||
|
575 -225.9037772090 0.453E-02 3.3442971071 0.2473015311 54.5752
|
||
|
589 -225.9028684701 0.447E-02 3.3399166119 0.2470862529 55.7191
|
||
|
621 -225.9029704780 0.428E-02 3.3365102778 0.2473803407 56.7763
|
||
|
626 -225.9039998078 0.00 3.3349828873 0.2479933565 57.2903
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.870346 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 290.437386 s ] [ CPU TIME: 17114.588515 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 640
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.870346 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 290.437749 s ] [ CPU TIME: 17114.611153 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 640
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.2102302268998099
|
||
|
|
||
|
Summary at N_det = 640
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -225.07219953
|
||
|
# PT2 -0.83180028 0.00000000
|
||
|
# rPT2 -0.66651018 0.00000000
|
||
|
#
|
||
|
# E+PT2 -225.90399981 0.00000000
|
||
|
# E+rPT2 -225.73870971 0.00000000
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 640
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.173850213944733E-002
|
||
|
E = -225.072199525070
|
||
|
Variance = 3.33498288732295
|
||
|
PT norm = 0.497989313612460
|
||
|
PT2 = -0.831800282694446
|
||
|
rPT2 = -0.666510184834441
|
||
|
E+PT2 = -225.903999807765 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -225.738709709905 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.420312566551
|
||
|
Vee = 239.754444222550
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 225.089319097868
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.6993 -225.85617530
|
||
|
-0.7226 -225.88386694
|
||
|
-0.7420 -225.89106057
|
||
|
-0.7576 -225.89793368
|
||
|
-0.7714 -225.89726709
|
||
|
-0.7807 -225.90487030
|
||
|
-0.7860 -225.92390422
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 325
|
||
|
* Number of unique beta determinants 325
|
||
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.870495 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 290.515803 s ] [ CPU TIME: 17119.574517 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.870495 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 290.516900 s ] [ CPU TIME: 17119.650260 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.870495 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 290.518012 s ] [ CPU TIME: 17119.726280 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.870495 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 290.518733 s ] [ CPU TIME: 17119.775775 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.870495 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 290.519139 s ] [ CPU TIME: 17119.803603 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 1280
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.3131978213787079E-02
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -225.0723174357 0.031766 0.209E-01
|
||
|
2 -225.1179690654 0.035792 0.161E-02
|
||
|
3 -225.1185760667 0.034223 0.790E-04
|
||
|
4 -225.1186407572 0.034556 0.110E-05
|
||
|
5 -225.1186425133 0.034552 0.211E-07
|
||
|
6 -225.1186425495 0.034539 0.542E-09
|
||
|
7 -225.1186425505 0.034538 0.122E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.871078 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 290.587156 s ] [ CPU TIME: 17124.539961 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.871078 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 290.587558 s ] [ CPU TIME: 17124.568858 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -225.1186425505148
|
||
|
* S^2 of state 1 0.3453819011665903E-01
|
||
|
* Saved determinants 1280
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.871220 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 290.688841 s ] [ CPU TIME: 17130.072894 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1280
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.871220 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 290.689214 s ] [ CPU TIME: 17130.099655 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1280
|
||
|
* Number of comb teeth 60
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -225.1186425505148
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.871220 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 290.700745 s ] [ CPU TIME: 17130.913331 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1280
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.871220 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 290.701123 s ] [ CPU TIME: 17130.940206 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1280
|
||
|
* Number of comb teeth 60
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 1280
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.4772860407829285E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.8792160612 0.894E-03 3.1915882227 0.2143074831 32.9960
|
||
|
4 -225.8787013872 0.800E-03 3.1887800571 0.2142098661 34.3593
|
||
|
5 -225.8788000913 0.591E-03 3.1900348528 0.2141995065 37.8605
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.869324 GB ] [ VIRT MEM : 14.452648 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 330.641625 s ] [ CPU TIME: 19760.286737 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1280
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.869324 GB ] [ VIRT MEM : 14.452648 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 330.641980 s ] [ CPU TIME: 19760.308408 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1280
|
||
|
* 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 0.2633927887601599
|
||
|
|
||
|
Summary at N_det = 1280
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -225.11864255
|
||
|
# PT2 -0.76015754 0.00059075
|
||
|
# rPT2 -0.62605654 0.00048653
|
||
|
#
|
||
|
# E+PT2 -225.87880009 0.00059075
|
||
|
# E+rPT2 -225.74469909 0.00048653
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 1280
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.453819011665903E-002
|
||
|
E = -225.118642550515
|
||
|
Variance = 3.19003485283070
|
||
|
PT norm = 0.462816925493097
|
||
|
PT2 = -0.760157540751914
|
||
|
rPT2 = -0.626056539035159
|
||
|
E+PT2 = -225.878800091267 +/- 5.907454187267229E-004
|
||
|
E+rPT2 = -225.744699089550 +/- 4.865307682577203E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.424120971739
|
||
|
Vee = 239.681121914997
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 225.120006785163
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.6665 -225.83739012
|
||
|
-0.6993 -225.84514553
|
||
|
-0.7226 -225.86147047
|
||
|
-0.7420 -225.87006386
|
||
|
-0.7576 -225.87752568
|
||
|
-0.7714 -225.88004802
|
||
|
-0.7807 -225.88668398
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 559
|
||
|
* Number of unique beta determinants 559
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.869591 GB ] [ VIRT MEM : 14.452648 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 330.712536 s ] [ CPU TIME: 19764.701025 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 2560
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.5771845579147339E-02
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -225.1186715697 0.034505 0.227E-01
|
||
|
2 -225.1725916716 0.039857 0.193E-02
|
||
|
3 -225.1733543299 0.038200 0.659E-04
|
||
|
4 -225.1734314386 0.038367 0.114E-05
|
||
|
5 -225.1734334712 0.038357 0.317E-07
|
||
|
6 -225.1734335284 0.038354 0.832E-09
|
||
|
7 -225.1734335299 0.038354 0.196E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.871044 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 330.755333 s ] [ CPU TIME: 19767.605067 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.871044 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 330.755719 s ] [ CPU TIME: 19767.631996 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -225.1734335299114
|
||
|
* S^2 of state 1 0.3835412144423875E-01
|
||
|
* Saved determinants 2560
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.871056 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 331.036565 s ] [ CPU TIME: 19783.655088 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2560
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.871056 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 331.036965 s ] [ CPU TIME: 19783.683629 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2560
|
||
|
* Number of comb teeth 76
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -225.1734335299114
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.871056 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 331.047221 s ] [ CPU TIME: 19784.408232 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2560
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.871056 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 331.047613 s ] [ CPU TIME: 19784.436491 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2560
|
||
|
* Number of comb teeth 76
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 2560
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.7265464663505554E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.8552125151 0.744E-03 3.0179445182 0.1803190323 60.3417
|
||
|
7 -225.8550391013 0.770E-03 3.0180810286 0.1802307966 62.4571
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.875595 GB ] [ VIRT MEM : 14.452663 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 398.134908 s ] [ CPU TIME: 24341.333098 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2560
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.875595 GB ] [ VIRT MEM : 14.452663 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 398.135283 s ] [ CPU TIME: 24341.356047 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2560
|
||
|
* Number of comb teeth 76
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.3254642799235350
|
||
|
|
||
|
Summary at N_det = 2560
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -225.17343353
|
||
|
# PT2 -0.68160557 0.00077048
|
||
|
# rPT2 -0.57751888 0.00065282
|
||
|
#
|
||
|
# E+PT2 -225.85503910 0.00077048
|
||
|
# E+rPT2 -225.75095241 0.00065282
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 2560
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.835412144423875E-002
|
||
|
E = -225.173433529911
|
||
|
Variance = 3.01808102862384
|
||
|
PT norm = 0.424535977992536
|
||
|
PT2 = -0.681605571419340
|
||
|
rPT2 = -0.577518883066840
|
||
|
E+PT2 = -225.855039101331 +/- 7.704799501308578E-004
|
||
|
E+rPT2 = -225.750952412978 +/- 6.528214247110573E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.414203312048
|
||
|
Vee = 239.589707995726
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 225.146712065347
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.6261 -225.82535676
|
||
|
-0.6665 -225.83036474
|
||
|
-0.6993 -225.83632501
|
||
|
-0.7226 -225.84705781
|
||
|
-0.7420 -225.85438053
|
||
|
-0.7576 -225.86094101
|
||
|
-0.7714 -225.86435918
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 980
|
||
|
* Number of unique beta determinants 980
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.876225 GB ] [ VIRT MEM : 14.452663 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 398.212643 s ] [ CPU TIME: 24346.159452 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 5120
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.1086230948567390E-01
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -225.1735124614 0.038432 0.238E-01
|
||
|
2 -225.2347424694 0.040454 0.164E-02
|
||
|
3 -225.2355444522 0.038764 0.751E-04
|
||
|
4 -225.2356327946 0.039044 0.153E-05
|
||
|
5 -225.2356355630 0.039044 0.528E-07
|
||
|
6 -225.2356356552 0.039034 0.114E-08
|
||
|
7 -225.2356356575 0.039034 0.313E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.880997 GB ] [ VIRT MEM : 14.457264 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 398.303614 s ] [ CPU TIME: 24352.502595 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.879807 GB ] [ VIRT MEM : 14.454964 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 398.304199 s ] [ CPU TIME: 24352.544744 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -225.2356356574756
|
||
|
* S^2 of state 1 0.3903397281146177E-01
|
||
|
* Saved determinants 5120
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.880749 GB ] [ VIRT MEM : 14.458874 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 398.553942 s ] [ CPU TIME: 24363.412196 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5120
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.880749 GB ] [ VIRT MEM : 14.458874 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 398.554329 s ] [ CPU TIME: 24363.440657 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5120
|
||
|
* Number of comb teeth 93
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -225.2356356574756
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.882236 GB ] [ VIRT MEM : 14.458874 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 398.563026 s ] [ CPU TIME: 24364.063867 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5120
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.882236 GB ] [ VIRT MEM : 14.458874 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 398.563408 s ] [ CPU TIME: 24364.091775 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5120
|
||
|
* Number of comb teeth 93
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 5120
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.1225062847137451
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.8364453521 0.725E-03 2.8284494572 0.1476932595 120.3661
|
||
|
14 -225.8365070076 0.330E-03 2.8275682910 0.1477368493 122.5676
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.980919 GB ] [ VIRT MEM : 14.550560 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 529.447498 s ] [ CPU TIME: 33735.508928 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 5120
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.980919 GB ] [ VIRT MEM : 14.550560 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 529.447934 s ] [ CPU TIME: 33735.540168 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 5120
|
||
|
* Number of comb teeth 93
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.3943341762303880
|
||
|
|
||
|
Summary at N_det = 5120
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -225.23563566
|
||
|
# PT2 -0.60087135 0.00032972
|
||
|
# rPT2 -0.52352711 0.00028728
|
||
|
#
|
||
|
# E+PT2 -225.83650701 0.00032972
|
||
|
# E+rPT2 -225.75916276 0.00028728
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 5120
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.903397281146177E-002
|
||
|
E = -225.235635657476
|
||
|
Variance = 2.82756829100550
|
||
|
PT norm = 0.384365515178264
|
||
|
PT2 = -0.600871350117316
|
||
|
rPT2 = -0.523527105107448
|
||
|
E+PT2 = -225.836507007593 +/- 3.297172704267235E-004
|
||
|
E+rPT2 = -225.759162762583 +/- 2.872760168324385E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.416311393205
|
||
|
Vee = 239.493117998005
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 225.183208016661
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5775 -225.83877378
|
||
|
-0.6261 -225.83293614
|
||
|
-0.6665 -225.83315489
|
||
|
-0.6993 -225.83587466
|
||
|
-0.7226 -225.84236941
|
||
|
-0.7420 -225.84753124
|
||
|
-0.7576 -225.85244658
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 1775
|
||
|
* Number of unique beta determinants 1775
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.982834 GB ] [ VIRT MEM : 14.550560 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 529.553409 s ] [ CPU TIME: 33742.980080 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 10240
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.2085396647453308E-01
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -225.2356741135 0.039009 0.234E-01
|
||
|
2 -225.3015413210 0.036615 0.163E-02
|
||
|
3 -225.3024440540 0.035020 0.719E-04
|
||
|
4 -225.3025423428 0.035116 0.175E-05
|
||
|
5 -225.3025454379 0.035104 0.811E-07
|
||
|
6 -225.3025455852 0.035093 0.342E-08
|
||
|
7 -225.3025455917 0.035094 0.126E-09
|
||
|
8 -225.3025455920 0.035094 0.471E-11
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.993206 GB ] [ VIRT MEM : 14.559738 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 529.723948 s ] [ CPU TIME: 33755.228514 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.990578 GB ] [ VIRT MEM : 14.555149 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 529.724722 s ] [ CPU TIME: 33755.285021 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -225.3025455919541
|
||
|
* S^2 of state 1 0.3509376532189801E-01
|
||
|
* Saved determinants 10240
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.989609 GB ] [ VIRT MEM : 14.552433 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 530.181499 s ] [ CPU TIME: 33773.710974 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 10240
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.989609 GB ] [ VIRT MEM : 14.552433 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 530.181912 s ] [ CPU TIME: 33773.740756 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 10240
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 2
|
||
|
* PT2 Energy denominator -225.3025455919541
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.987392 GB ] [ VIRT MEM : 14.550560 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 530.192024 s ] [ CPU TIME: 33774.466623 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 10240
|
||
|
|
||
|
.. >>>>> [ RES MEM : 8.987392 GB ] [ VIRT MEM : 14.550560 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 530.192418 s ] [ CPU TIME: 33774.495395 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 10240
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 2
|
||
|
* Number of tasks 10608
|
||
|
* Number of fragmented tasks 368
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.2222455322742462
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.8187607655 0.730E-03 2.5902047330 0.1174437741 117.8961
|
||
|
8 -225.8213724604 0.100E-02 2.6059530376 0.1179199997 124.2678
|
||
|
9 -225.8216854520 0.888E-03 2.6080732137 0.1179719061 139.4630
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.154423 GB ] [ VIRT MEM : 14.696537 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 669.710443 s ] [ CPU TIME: 43777.527974 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 10240
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.154423 GB ] [ VIRT MEM : 14.696537 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 669.710859 s ] [ CPU TIME: 43777.557852 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 10240
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 2
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.4675545132601303
|
||
|
|
||
|
Summary at N_det = 10240
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -225.30254559
|
||
|
# PT2 -0.51913986 0.00088778
|
||
|
# rPT2 -0.46435859 0.00079410
|
||
|
#
|
||
|
# E+PT2 -225.82168545 0.00088778
|
||
|
# E+rPT2 -225.76690418 0.00079410
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 10240
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.509376532189801E-002
|
||
|
E = -225.302545591954
|
||
|
Variance = 2.60807321374284
|
||
|
PT norm = 0.343470386048643
|
||
|
PT2 = -0.519139860001502
|
||
|
rPT2 = -0.464358591814733
|
||
|
E+PT2 = -225.821685451956 +/- 8.877818483222722E-004
|
||
|
E+rPT2 = -225.766904183769 +/- 7.941003199492692E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.429582253296
|
||
|
Vee = 239.399750737621
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 225.222936202658
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5235 -225.82765939
|
||
|
-0.5775 -225.83247858
|
||
|
-0.6261 -225.83147637
|
||
|
-0.6665 -225.83195419
|
||
|
-0.6993 -225.83383629
|
||
|
-0.7226 -225.83824715
|
||
|
-0.7420 -225.84206750
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 3151
|
||
|
* Number of unique beta determinants 3151
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.155346 GB ] [ VIRT MEM : 14.696537 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 669.843493 s ] [ CPU TIME: 43786.897368 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 20480
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.3997549414634705E-01
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -225.3025592039 0.035107 0.219E-01
|
||
|
2 -225.3712896481 0.031254 0.126E-02
|
||
|
3 -225.3721625687 0.030009 0.801E-04
|
||
|
4 -225.3722729812 0.030092 0.198E-05
|
||
|
5 -225.3722766174 0.030081 0.109E-06
|
||
|
6 -225.3722768208 0.030071 0.367E-08
|
||
|
7 -225.3722768293 0.030070 0.142E-09
|
||
|
8 -225.3722768297 0.030070 0.533E-11
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.174603 GB ] [ VIRT MEM : 14.719688 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 670.341650 s ] [ CPU TIME: 43822.528774 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.166447 GB ] [ VIRT MEM : 14.705818 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 670.343241 s ] [ CPU TIME: 43822.643512 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -225.3722768296676
|
||
|
* S^2 of state 1 0.3007019662132597E-01
|
||
|
* Saved determinants 20480
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.159302 GB ] [ VIRT MEM : 14.696537 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 673.224897 s ] [ CPU TIME: 43864.020941 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 20480
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.159302 GB ] [ VIRT MEM : 14.696537 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 673.225326 s ] [ CPU TIME: 43864.052199 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 20480
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 3
|
||
|
* PT2 Energy denominator -225.3722768296676
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.165218 GB ] [ VIRT MEM : 14.701443 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 673.252074 s ] [ CPU TIME: 43865.961298 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 20480
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.165218 GB ] [ VIRT MEM : 14.701443 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 673.252490 s ] [ CPU TIME: 43865.991553 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 20480
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 3
|
||
|
* Number of tasks 21420
|
||
|
* Number of fragmented tasks 470
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.4216868340969085
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.8154205807 0.464E-03 2.3926073236 0.0924581765 157.1572
|
||
|
7 -225.8135229742 0.182E-02 2.3821951402 0.0920692532 158.4325
|
||
|
8 -225.8137685441 0.151E-02 2.3833426391 0.0921338793 173.4642
|
||
|
9 -225.8136645140 0.131E-02 2.3826090300 0.0921206794 186.4577
|
||
|
10 -225.8134416000 0.119E-02 2.3811146703 0.0920863703 195.4298
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.402122 GB ] [ VIRT MEM : 14.881672 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 868.783999 s ] [ CPU TIME: 57895.756306 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 20480
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.402122 GB ] [ VIRT MEM : 14.881672 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 868.784379 s ] [ CPU TIME: 57895.785571 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 20480
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 3
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.5417843077245177
|
||
|
|
||
|
Summary at N_det = 20480
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -225.37227683
|
||
|
# PT2 -0.44101944 0.00107872
|
||
|
# rPT2 -0.40384438 0.00098779
|
||
|
#
|
||
|
# E+PT2 -225.81329627 0.00107872
|
||
|
# E+rPT2 -225.77612121 0.00098779
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 20480
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.007019662132597E-002
|
||
|
E = -225.372276829668
|
||
|
Variance = 2.38050661685416
|
||
|
PT norm = 0.303402265183892
|
||
|
PT2 = -0.441019436099687
|
||
|
rPT2 = -0.403844376183147
|
||
|
E+PT2 = -225.813296265767 +/- 1.078723158435781E-003
|
||
|
E+rPT2 = -225.776121205851 +/- 9.877938370370203E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.430451999020
|
||
|
Vee = 239.297848967571
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 225.255976480718
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.4644 -225.83763142
|
||
|
-0.5235 -225.83314844
|
||
|
-0.5775 -225.83391308
|
||
|
-0.6261 -225.83296164
|
||
|
-0.6665 -225.83297276
|
||
|
-0.6993 -225.83404653
|
||
|
-0.7226 -225.83698509
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 5686
|
||
|
* Number of unique beta determinants 5690
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.405998 GB ] [ VIRT MEM : 14.881672 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 869.101575 s ] [ CPU TIME: 57918.434782 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 40960
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.7736079022288322E-01
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -225.3722774080 0.030070 0.189E-01
|
||
|
2 -225.4386814236 0.023839 0.101E-02
|
||
|
3 -225.4395332866 0.022957 0.863E-04
|
||
|
4 -225.4396529929 0.023036 0.203E-05
|
||
|
5 -225.4396572230 0.023032 0.125E-06
|
||
|
6 -225.4396574707 0.023026 0.533E-08
|
||
|
7 -225.4396574831 0.023026 0.241E-09
|
||
|
8 -225.4396574837 0.023026 0.120E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.441448 GB ] [ VIRT MEM : 14.928070 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 870.502281 s ] [ CPU TIME: 58019.033520 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.425110 GB ] [ VIRT MEM : 14.900230 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 870.504961 s ] [ CPU TIME: 58019.226272 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -225.4396574836856
|
||
|
* S^2 of state 1 0.2302600715607681E-01
|
||
|
* Saved determinants 40960
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.411812 GB ] [ VIRT MEM : 14.882465 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 872.281062 s ] [ CPU TIME: 58070.215300 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 40960
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.411812 GB ] [ VIRT MEM : 14.882465 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 872.281535 s ] [ CPU TIME: 58070.249778 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 40960
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 5
|
||
|
* PT2 Energy denominator -225.4396574836856
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.418114 GB ] [ VIRT MEM : 14.889805 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 872.304848 s ] [ CPU TIME: 58071.923305 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 40960
|
||
|
|
||
|
.. >>>>> [ RES MEM : 9.418114 GB ] [ VIRT MEM : 14.889805 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 872.305317 s ] [ CPU TIME: 58071.957467 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 40960
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 5
|
||
|
* Number of tasks 53587
|
||
|
* Number of fragmented tasks 10824
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.8205694377422332
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.8078576387 0.311E-02 2.1225032797 0.0708681348 188.2617
|
||
|
7 -225.8079126779 0.129E-02 2.1249533731 0.0708221796 190.8076
|
||
|
8 -225.8089632102 0.156E-02 2.1334361817 0.0709401076 219.4961
|
||
|
9 -225.8086644105 0.144E-02 2.1321537781 0.0708811758 233.5998
|
||
|
11 -225.8082014414 0.142E-02 2.1291855899 0.0708033994 239.4926
|
||
|
12 -225.8079548399 0.132E-02 2.1274232561 0.0707670136 266.0617
|
||
|
13 -225.8077444752 0.123E-02 2.1259237236 0.0707375216 276.4127
|
||
|
14 -225.8076406719 0.108E-02 2.1259337956 0.0707110183 291.1426
|
||
|
15 -225.8075947733 0.101E-02 2.1256464659 0.0706996549 302.0795
|
||
|
17 -225.8074392704 0.892E-03 2.1253362425 0.0706591674 312.0826
|
||
|
18 -225.8075738457 0.852E-03 2.1258620365 0.0706867844 329.8081
|
||
|
19 -225.8075178820 0.807E-03 2.1264722521 0.0706454624 352.2036
|
||
|
20 -225.8076602205 0.778E-03 2.1272557301 0.0706738358 366.6927
|
||
|
22 -225.8078872326 0.659E-03 2.1276982683 0.0707392045 377.9834
|
||
|
23 -225.8078872108 0.630E-03 2.1286500307 0.0707084909 400.0572
|
||
|
24 -225.8078720628 0.603E-03 2.1278874874 0.0707260175 405.3094
|
||
|
25 -225.8078674202 0.578E-03 2.1276565208 0.0707300141 415.4606
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.062012 GB ] [ VIRT MEM : 15.456352 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1287.977873 s ] [ CPU TIME: 87894.731961 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 40960
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.062012 GB ] [ VIRT MEM : 15.456352 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1287.978356 s ] [ CPU TIME: 87894.766975 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 40960
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 5
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.6130731036079300
|
||
|
|
||
|
Summary at N_det = 40960
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -225.43965748
|
||
|
# PT2 -0.36820994 0.00057779
|
||
|
# rPT2 -0.34388682 0.00053963
|
||
|
#
|
||
|
# E+PT2 -225.80786742 0.00057779
|
||
|
# E+rPT2 -225.78354430 0.00053963
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 40960
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 2.302600715607681E-002
|
||
|
E = -225.439657483686
|
||
|
Variance = 2.12765652077620
|
||
|
PT norm = 0.265951149844897
|
||
|
PT2 = -0.368209936520414
|
||
|
rPT2 = -0.343886817097023
|
||
|
E+PT2 = -225.807867420206 +/- 5.777941571684162E-004
|
||
|
E+rPT2 = -225.783544300783 +/- 5.396263759842550E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.464959472200
|
||
|
Vee = 239.223917362454
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 225.297034904997
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.4038 -225.82611949
|
||
|
-0.4644 -225.83133858
|
||
|
-0.5235 -225.83105589
|
||
|
-0.5775 -225.83205794
|
||
|
-0.6261 -225.83183012
|
||
|
-0.6665 -225.83201819
|
||
|
-0.6993 -225.83287477
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 10331
|
||
|
* Number of unique beta determinants 10330
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.073811 GB ] [ VIRT MEM : 15.456352 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1288.677499 s ] [ CPU TIME: 87944.831939 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 81920
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.1503715664148331
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -225.4396625871 0.023033 0.151E-01
|
||
|
2 -225.4998930761 0.016627 0.672E-03
|
||
|
3 -225.5006744191 0.016101 0.950E-04
|
||
|
4 -225.5007912628 0.016194 0.214E-05
|
||
|
5 -225.5007962958 0.016196 0.143E-06
|
||
|
6 -225.5007966006 0.016192 0.704E-08
|
||
|
7 -225.5007966186 0.016192 0.376E-09
|
||
|
8 -225.5007966196 0.016192 0.255E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.136845 GB ] [ VIRT MEM : 15.560303 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1293.480025 s ] [ CPU TIME: 88289.738388 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.103901 GB ] [ VIRT MEM : 15.504631 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1293.484664 s ] [ CPU TIME: 88290.072062 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -225.5007966196197
|
||
|
* S^2 of state 1 0.1619226797000526E-01
|
||
|
* Saved determinants 81920
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.073616 GB ] [ VIRT MEM : 15.469391 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1295.322958 s ] [ CPU TIME: 88349.370530 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 81920
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.073616 GB ] [ VIRT MEM : 15.469391 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1295.323529 s ] [ CPU TIME: 88349.412243 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 81920
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 9
|
||
|
* PT2 Energy denominator -225.5007966196197
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.094933 GB ] [ VIRT MEM : 15.489906 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1295.363511 s ] [ CPU TIME: 88352.282861 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 81920
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.094933 GB ] [ VIRT MEM : 15.489906 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1295.364090 s ] [ CPU TIME: 88352.324363 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 81920
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 9
|
||
|
* Number of tasks 119136
|
||
|
* Number of fragmented tasks 16367
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 1.618334645032883
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.8056270125 0.782E-03 1.8786095498 0.0542729240 214.0028
|
||
|
5 -225.8055131487 0.104E-02 1.8786844490 0.0542249576 220.7368
|
||
|
6 -225.8051714898 0.912E-03 1.8756362330 0.0541951219 262.8467
|
||
|
7 -225.8059672190 0.131E-02 1.8804856987 0.0543242464 295.1237
|
||
|
8 -225.8048675256 0.160E-02 1.8752555104 0.0540788796 412.4676
|
||
|
14 -225.8058073338 0.106E-02 1.8794408631 0.0543019564 425.2956
|
||
|
15 -225.8058487343 0.990E-03 1.8802081739 0.0542958992 440.5086
|
||
|
17 -225.8061133074 0.835E-03 1.8815020045 0.0543549741 462.2326
|
||
|
18 -225.8058922831 0.818E-03 1.8797697091 0.0543260605 496.8646
|
||
|
19 -225.8060692110 0.794E-03 1.8813048103 0.0543477002 522.9597
|
||
|
20 -225.8058576088 0.780E-03 1.8800624985 0.0543070835 550.4567
|
||
|
22 -225.8057769851 0.759E-03 1.8789972959 0.0543093309 553.7461
|
||
|
23 -225.8057901745 0.699E-03 1.8790157691 0.0543137928 565.7453
|
||
|
24 -225.8058434194 0.671E-03 1.8794423394 0.0543202345 616.7929
|
||
|
27 -225.8056219350 0.647E-03 1.8776479710 0.0542964268 640.7796
|
||
|
28 -225.8056136530 0.623E-03 1.8775184863 0.0542938556 668.6252
|
||
|
29 -225.8055370861 0.617E-03 1.8765352408 0.0542995349 683.0971
|
||
|
30 -225.8055123977 0.596E-03 1.8760401033 0.0543058184 692.0946
|
||
|
31 -225.8054915502 0.577E-03 1.8758580233 0.0543024889 721.4544
|
||
|
32 -225.8054372265 0.561E-03 1.8752886004 0.0543008798 730.7613
|
||
|
33 -225.8054187938 0.543E-03 1.8757218834 0.0542821840 740.1818
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.737347 GB ] [ VIRT MEM : 15.949276 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2062.665351 s ] [ CPU TIME: 143405.662142 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 81920
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.737347 GB ] [ VIRT MEM : 15.949276 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2062.665940 s ] [ CPU TIME: 143405.704147 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 81920
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 9
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.6771478883485255
|
||
|
|
||
|
Summary at N_det = 81920
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -225.50079662
|
||
|
# PT2 -0.30462217 0.00054296
|
||
|
# rPT2 -0.28893799 0.00051500
|
||
|
#
|
||
|
# E+PT2 -225.80541879 0.00054296
|
||
|
# E+rPT2 -225.78973461 0.00051500
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 81920
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.619226797000526E-002
|
||
|
E = -225.500796619620
|
||
|
Variance = 1.87572188340499
|
||
|
PT norm = 0.232985372999415
|
||
|
PT2 = -0.304622174153760
|
||
|
rPT2 = -0.288937989057973
|
||
|
E+PT2 = -225.805418793773 +/- 5.429573253284985E-004
|
||
|
E+rPT2 = -225.789734608678 +/- 5.150018975490769E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.479527989945
|
||
|
Vee = 239.138785486991
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 225.335596162271
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.3439 -225.82228517
|
||
|
-0.4038 -225.82410069
|
||
|
-0.4644 -225.82773569
|
||
|
-0.5235 -225.82854715
|
||
|
-0.5775 -225.82973886
|
||
|
-0.6261 -225.82997725
|
||
|
-0.6665 -225.83035882
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique beta determinants 18992
|
||
|
* Number of unique alpha determinants 18981
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.733257 GB ] [ VIRT MEM : 15.936657 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2065.350495 s ] [ CPU TIME: 143597.882926 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 163840
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.2938923276960850
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -225.5007975470 0.016193 0.111E-01
|
||
|
2 -225.5516676493 0.010805 0.446E-03
|
||
|
3 -225.5524016046 0.010515 0.928E-04
|
||
|
4 -225.5525036336 0.010588 0.237E-05
|
||
|
5 -225.5525096975 0.010589 0.186E-06
|
||
|
6 -225.5525101099 0.010586 0.967E-08
|
||
|
7 -225.5525101375 0.010587 0.553E-09
|
||
|
8 -225.5525101392 0.010587 0.430E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.864174 GB ] [ VIRT MEM : 16.134174 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2085.555663 s ] [ CPU TIME: 145040.852477 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.798332 GB ] [ VIRT MEM : 16.023327 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2085.565132 s ] [ CPU TIME: 145041.533118 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -225.5525101391822
|
||
|
* S^2 of state 1 0.1058659248254737E-01
|
||
|
* Saved determinants 163840
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.727997 GB ] [ VIRT MEM : 15.949593 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2088.963616 s ] [ CPU TIME: 145124.717644 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 163840
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.727997 GB ] [ VIRT MEM : 15.949593 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2088.964439 s ] [ CPU TIME: 145124.776979 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 163840
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 17
|
||
|
* PT2 Energy denominator -225.5525101391822
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.745899 GB ] [ VIRT MEM : 15.967442 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2089.039798 s ] [ CPU TIME: 145130.188260 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 163840
|
||
|
|
||
|
.. >>>>> [ RES MEM : 10.745899 GB ] [ VIRT MEM : 15.967442 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2089.040555 s ] [ CPU TIME: 145130.243843 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 163840
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 17
|
||
|
* Number of tasks 243343
|
||
|
* Number of fragmented tasks 22718
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 3.213865059614181
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.8023828357 0.179E-02 1.6255900485 0.0419359191 285.9106
|
||
|
4 -225.8021505327 0.123E-02 1.6256593856 0.0418966000 343.9917
|
||
|
5 -225.8024500579 0.122E-02 1.6289427350 0.0418910210 360.8834
|
||
|
6 -225.8033496276 0.137E-02 1.6325950732 0.0420843689 410.4915
|
||
|
7 -225.8037071056 0.117E-02 1.6334669913 0.0421801152 447.2134
|
||
|
8 -225.8040722533 0.994E-03 1.6354274583 0.0422324095 479.6064
|
||
|
9 -225.8040237766 0.874E-03 1.6339898927 0.0422519530 501.3364
|
||
|
10 -225.8034041384 0.985E-03 1.6288450299 0.0421684461 548.3454
|
||
|
12 -225.8040066651 0.986E-03 1.6312195778 0.0423095909 559.4104
|
||
|
13 -225.8040193438 0.852E-03 1.6312540016 0.0423125644 612.6162
|
||
|
14 -225.8044421132 0.898E-03 1.6350169221 0.0423496791 648.5854
|
||
|
15 -225.8049109572 0.961E-03 1.6381464231 0.0424147891 672.3384
|
||
|
16 -225.8048794285 0.899E-03 1.6372253218 0.0424265495 706.3606
|
||
|
18 -225.8050039243 0.841E-03 1.6390527754 0.0424152307 738.1624
|
||
|
19 -225.8054260018 0.903E-03 1.6427930614 0.0424618003 802.1394
|
||
|
20 -225.8051762140 0.864E-03 1.6412049013 0.0424171948 849.8786
|
||
|
21 -225.8052451730 0.824E-03 1.6417603898 0.0424225908 854.4054
|
||
|
24 -225.8052635191 0.724E-03 1.6423163738 0.0424183110 881.2674
|
||
|
25 -225.8050642051 0.665E-03 1.6410337835 0.0423832434 901.0574
|
||
|
26 -225.8049256949 0.653E-03 1.6397080061 0.0423696225 904.8054
|
||
|
27 -225.8049937486 0.632E-03 1.6399863512 0.0423855937 949.6694
|
||
|
28 -225.8053260404 0.695E-03 1.6423784828 0.0424351085 1008.5739
|
||
|
29 -225.8053578431 0.671E-03 1.6419784527 0.0424587339 1026.6364
|
||
|
30 -225.8053941452 0.649E-03 1.6427212999 0.0424508071 1105.9214
|
||
|
32 -225.8055507948 0.579E-03 1.6437956290 0.0424771693 1121.2998
|
||
|
33 -225.8056609311 0.572E-03 1.6445793000 0.0424927817 1124.3625
|
||
|
34 -225.8055265027 0.571E-03 1.6437277267 0.0424699072 1178.9204
|
||
|
35 -225.8054571426 0.559E-03 1.6437218623 0.0424478733 1307.0834
|
||
|
36 -225.8053679292 0.550E-03 1.6432987392 0.0424323724 1311.9864
|
||
|
40 -225.8056350268 0.533E-03 1.6447194381 0.0424861196 1457.1921
|
||
|
49 -225.8056895810 0.519E-03 1.6444706190 0.0425118703 1478.3584
|
||
|
50 -225.8056641616 0.492E-03 1.6439371188 0.0425182162 1547.0294
|
||
|
54 -225.8057005257 0.464E-03 1.6438430870 0.0425305934 1595.7894
|
||
|
58 -225.8054420657 0.481E-03 1.6427283867 0.0424726878 1621.5502
|
||
|
60 -225.8055399711 0.470E-03 1.6433317693 0.0424913221 1644.3502
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 12.426254 GB ] [ VIRT MEM : 17.282646 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3734.092707 s ] [ CPU TIME: 263167.863319 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 163840
|
||
|
|
||
|
.. >>>>> [ RES MEM : 12.426254 GB ] [ VIRT MEM : 17.282646 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3734.093490 s ] [ CPU TIME: 263167.918441 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 163840
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 17
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.7304487827718225
|
||
|
|
||
|
Summary at N_det = 163840
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -225.55251014
|
||
|
# PT2 -0.25302983 0.00046976
|
||
|
# rPT2 -0.24271649 0.00045061
|
||
|
#
|
||
|
# E+PT2 -225.80553997 0.00046976
|
||
|
# E+rPT2 -225.79522663 0.00045061
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 163840
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.058659248254737E-002
|
||
|
E = -225.552510139182
|
||
|
Variance = 1.64333176927917
|
||
|
PT norm = 0.206134233135279
|
||
|
PT2 = -0.253029831878851
|
||
|
rPT2 = -0.242716487439303
|
||
|
E+PT2 = -225.805539971061 +/- 4.697608500862583E-004
|
||
|
E+rPT2 = -225.795226626621 +/- 4.506136791176031E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.504937660281
|
||
|
Vee = 239.075531101591
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 225.372546698444
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.2889 -225.82406609
|
||
|
-0.3439 -225.82317637
|
||
|
-0.4038 -225.82390815
|
||
|
-0.4644 -225.82630240
|
||
|
-0.5235 -225.82718226
|
||
|
-0.5775 -225.82827152
|
||
|
-0.6261 -225.82865755
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique beta determinants 36448
|
||
|
* Number of unique alpha determinants 36440
|
||
|
|
||
|
.. >>>>> [ RES MEM : 12.442062 GB ] [ VIRT MEM : 17.294865 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3745.330122 s ] [ CPU TIME: 263974.526126 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 327680
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.5814734734594822
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -225.5525110435 0.010586 0.765E-02
|
||
|
2 -225.5923247089 0.006757 0.307E-03
|
||
|
3 -225.5930209269 0.006584 0.744E-04
|
||
|
4 -225.5931022649 0.006624 0.323E-05
|
||
|
5 -225.5931098613 0.006627 0.354E-06
|
||
|
6 -225.5931106030 0.006625 0.199E-07
|
||
|
7 -225.5931106689 0.006625 0.149E-08
|
||
|
8 -225.5931106742 0.006625 0.161E-09
|
||
|
9 -225.5931106748 0.006625 0.205E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 12.791332 GB ] [ VIRT MEM : 17.680016 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3844.134312 s ] [ CPU TIME: 271019.922500 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 12.498573 GB ] [ VIRT MEM : 17.312328 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3844.205091 s ] [ CPU TIME: 271025.005234 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -225.5931106747513
|
||
|
* S^2 of state 1 0.6624902492069253E-02
|
||
|
* Saved determinants 327680
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 12.463051 GB ] [ VIRT MEM : 17.270805 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3850.736349 s ] [ CPU TIME: 271156.020969 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 327680
|
||
|
|
||
|
.. >>>>> [ RES MEM : 12.463051 GB ] [ VIRT MEM : 17.270805 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3850.737524 s ] [ CPU TIME: 271156.105643 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 327680
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 33
|
||
|
* PT2 Energy denominator -225.5931106747513
|
||
|
|
||
|
.. >>>>> [ RES MEM : 12.558430 GB ] [ VIRT MEM : 17.369938 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3850.908951 s ] [ CPU TIME: 271168.417378 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 327680
|
||
|
|
||
|
.. >>>>> [ RES MEM : 12.558430 GB ] [ VIRT MEM : 17.369938 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3850.910066 s ] [ CPU TIME: 271168.497781 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 327680
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 33
|
||
|
* Number of tasks 470004
|
||
|
* Number of fragmented tasks 28840
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 6.404925888776779
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.8060598316 0.335E-02 1.4457194256 0.0341904543 484.1397
|
||
|
4 -225.8056453362 0.239E-02 1.4335625203 0.0343831342 579.4967
|
||
|
5 -225.8059203095 0.183E-02 1.4329618776 0.0344942207 582.3677
|
||
|
6 -225.8056282141 0.151E-02 1.4304367509 0.0344631143 657.3567
|
||
|
7 -225.8047180700 0.159E-02 1.4238282900 0.0343413760 806.1627
|
||
|
9 -225.8048253520 0.134E-02 1.4259160027 0.0343112812 851.4220
|
||
|
11 -225.8036732000 0.134E-02 1.4158713136 0.0341771049 903.8157
|
||
|
12 -225.8036045473 0.130E-02 1.4152857520 0.0341641484 1003.4927
|
||
|
14 -225.8039528902 0.113E-02 1.4194623164 0.0341628041 1078.5767
|
||
|
15 -225.8038869834 0.108E-02 1.4198841182 0.0341426359 1089.1440
|
||
|
18 -225.8041123009 0.938E-03 1.4213416670 0.0341768454 1162.3499
|
||
|
19 -225.8046039619 0.107E-02 1.4248567477 0.0342512897 1262.4608
|
||
|
20 -225.8048166371 0.104E-02 1.4267811336 0.0342680464 1352.4756
|
||
|
22 -225.8044430400 0.982E-03 1.4241937694 0.0342071843 1435.6388
|
||
|
25 -225.8043540691 0.905E-03 1.4241216945 0.0341734408 1478.0168
|
||
|
27 -225.8046012702 0.857E-03 1.4260657272 0.0342027309 1581.1966
|
||
|
28 -225.8046704031 0.828E-03 1.4268428353 0.0342040976 1644.6486
|
||
|
29 -225.8047548935 0.803E-03 1.4275289708 0.0342166218 1699.2657
|
||
|
32 -225.8050844831 0.725E-03 1.4295279729 0.0342761050 1826.7596
|
||
|
34 -225.8052224987 0.691E-03 1.4310828408 0.0342868649 1893.2863
|
||
|
35 -225.8051467034 0.676E-03 1.4307659834 0.0342703696 1944.5686
|
||
|
36 -225.8051715353 0.627E-03 1.4306107062 0.0342840864 1962.0447
|
||
|
37 -225.8051518635 0.610E-03 1.4300411241 0.0342899899 2057.3416
|
||
|
41 -225.8052340680 0.588E-03 1.4317724375 0.0342862398 2207.5547
|
||
|
42 -225.8053657341 0.589E-03 1.4327453028 0.0343044507 2226.8367
|
||
|
44 -225.8053030700 0.563E-03 1.4322362898 0.0342953351 2238.4467
|
||
|
45 -225.8052329385 0.555E-03 1.4321885598 0.0342762548 2250.5367
|
||
|
47 -225.8052459401 0.565E-03 1.4324262062 0.0342782555 2277.9067
|
||
|
48 -225.8052989278 0.555E-03 1.4327181055 0.0342890392 2369.0438
|
||
|
50 -225.8053965110 0.538E-03 1.4333241172 0.0343049783 2523.9648
|
||
|
54 -225.8054376501 0.505E-03 1.4330957722 0.0343212481 2579.3137
|
||
|
58 -225.8053113054 0.490E-03 1.4317188216 0.0343089239 2738.5377
|
||
|
68 -225.8051356958 0.437E-03 1.4314075290 0.0342618825 2827.4638
|
||
|
70 -225.8051142303 0.426E-03 1.4310261038 0.0342637503 2878.4287
|
||
|
71 -225.8050847329 0.421E-03 1.4307884481 0.0342603448 2906.4697
|
||
|
72 -225.8051348506 0.418E-03 1.4311725224 0.0342671742 2963.2516
|
||
|
76 -225.8050458332 0.434E-03 1.4303466073 0.0342567019 3019.8745
|
||
|
77 -225.8050573059 0.428E-03 1.4303592698 0.0342591453 3042.4880
|
||
|
78 -225.8050213805 0.424E-03 1.4301934494 0.0342514416 3120.3541
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 16.665211 GB ] [ VIRT MEM : 20.434727 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 6972.848614 s ] [ CPU TIME: 495168.176123 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 327680
|
||
|
|
||
|
.. >>>>> [ RES MEM : 16.665211 GB ] [ VIRT MEM : 20.434727 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 6972.849774 s ] [ CPU TIME: 495168.259406 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 327680
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 33
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.7731958379112137
|
||
|
|
||
|
Summary at N_det = 327680
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -225.59311067
|
||
|
# PT2 -0.21185780 0.00042238
|
||
|
# rPT2 -0.20484371 0.00040839
|
||
|
#
|
||
|
# E+PT2 -225.80496847 0.00042238
|
||
|
# E+rPT2 -225.79795439 0.00040839
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 327680
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 6.624902492069253E-003
|
||
|
E = -225.593110674751
|
||
|
Variance = 1.42994523098166
|
||
|
PT norm = 0.185043655067949
|
||
|
PT2 = -0.211857798064536
|
||
|
rPT2 = -0.204843712888062
|
||
|
E+PT2 = -225.804968472816 +/- 4.223765104603463E-004
|
||
|
E+rPT2 = -225.797954387639 +/- 4.083926739059412E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.519053146904
|
||
|
Vee = 239.018305787297
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 225.403286963792
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.2427 -225.81270812
|
||
|
-0.2889 -225.81848910
|
||
|
-0.3439 -225.82019300
|
||
|
-0.4038 -225.82162188
|
||
|
-0.4644 -225.82387241
|
||
|
-0.5235 -225.82499377
|
||
|
-0.5775 -225.82615367
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique beta determinants 72286
|
||
|
* Number of unique alpha determinants 72382
|
||
|
|
||
|
.. >>>>> [ RES MEM : 16.736279 GB ] [ VIRT MEM : 20.487331 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 7024.955100 s ] [ CPU TIME: 498879.723796 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 655360
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 1.160751398652792
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -225.5931106811 0.006625 0.487E-02
|
||
|
2 -225.6214420984 0.004195 0.205E-03
|
||
|
3 -225.6220729070 0.004094 0.525E-04
|
||
|
4 -225.6221370693 0.004114 0.414E-05
|
||
|
5 -225.6221465369 0.004120 0.657E-06
|
||
|
6 -225.6221478421 0.004118 0.588E-07
|
||
|
7 -225.6221480427 0.004120 0.716E-08
|
||
|
8 -225.6221480668 0.004121 0.699E-09
|
||
|
9 -225.6221480694 0.004121 0.985E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 17.287045 GB ] [ VIRT MEM : 21.190948 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 7481.918917 s ] [ CPU TIME: 531372.278706 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 16.701290 GB ] [ VIRT MEM : 20.457050 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 7481.989086 s ] [ CPU TIME: 531377.308519 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -225.6221480694322
|
||
|
* S^2 of state 1 0.4120718936517069E-02
|
||
|
* Saved determinants 655360
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 16.586464 GB ] [ VIRT MEM : 20.336910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 7494.764725 s ] [ CPU TIME: 531602.078231 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 655360
|
||
|
|
||
|
.. >>>>> [ RES MEM : 16.586464 GB ] [ VIRT MEM : 20.336910 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 7494.766651 s ] [ CPU TIME: 531602.217039 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 655360
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 66
|
||
|
* PT2 Energy denominator -225.6221480694322
|
||
|
|
||
|
.. >>>>> [ RES MEM : 16.791492 GB ] [ VIRT MEM : 20.534679 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 7495.155429 s ] [ CPU TIME: 531630.137971 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 655360
|
||
|
|
||
|
.. >>>>> [ RES MEM : 16.791492 GB ] [ VIRT MEM : 20.534679 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 7495.157302 s ] [ CPU TIME: 531630.272912 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 655360
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 66
|
||
|
* Number of tasks 952442
|
||
|
* Number of fragmented tasks 33906
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 12.78708432316780
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.8060754986 0.207E-02 1.2786002204 0.0288954133 951.6905
|
||
|
4 -225.8069167230 0.138E-02 1.2828023183 0.0291065797 1010.4315
|
||
|
5 -225.8073932702 0.116E-02 1.2841336729 0.0292247625 1075.6035
|
||
|
6 -225.8058082347 0.191E-02 1.2728323570 0.0289936240 1186.9935
|
||
|
7 -225.8054876623 0.164E-02 1.2695070445 0.0289636654 1269.9375
|
||
|
8 -225.8051920331 0.142E-02 1.2671900246 0.0289008563 1321.8065
|
||
|
9 -225.8050267885 0.120E-02 1.2643117280 0.0289073023 1444.8375
|
||
|
10 -225.8043237229 0.129E-02 1.2582636482 0.0288314220 1482.4447
|
||
|
11 -225.8045530466 0.119E-02 1.2601130191 0.0288596742 1513.7044
|
||
|
12 -225.8039007609 0.127E-02 1.2549616525 0.0287713629 1860.0754
|
||
|
14 -225.8032635526 0.126E-02 1.2499754354 0.0286873891 1876.8245
|
||
|
15 -225.8041214554 0.146E-02 1.2570202589 0.0288124346 2159.1288
|
||
|
18 -225.8043954583 0.119E-02 1.2577858336 0.0288851408 2275.9545
|
||
|
21 -225.8046038386 0.104E-02 1.2586115057 0.0289252447 2286.3015
|
||
|
22 -225.8044474481 0.101E-02 1.2571527035 0.0289083623 2310.6336
|
||
|
23 -225.8047305529 0.100E-02 1.2580692060 0.0289699881 2454.8864
|
||
|
24 -225.8046389564 0.964E-03 1.2572814108 0.0289606511 2472.7404
|
||
|
25 -225.8046829084 0.925E-03 1.2575877911 0.0289676730 2559.8845
|
||
|
26 -225.8047691675 0.891E-03 1.2583835661 0.0289735932 2606.0315
|
||
|
27 -225.8047400613 0.857E-03 1.2582447068 0.0289658901 2652.3955
|
||
|
28 -225.8049707908 0.858E-03 1.2590450981 0.0290173282 2961.6224
|
||
|
29 -225.8050778686 0.835E-03 1.2592657369 0.0290433229 3075.4645
|
||
|
32 -225.8051836183 0.758E-03 1.2604699007 0.0290480574 3100.5970
|
||
|
34 -225.8052526511 0.732E-03 1.2605459404 0.0290688623 3374.3924
|
||
|
36 -225.8051073388 0.706E-03 1.2592424878 0.0290567763 3480.1976
|
||
|
40 -225.8049286616 0.675E-03 1.2582063762 0.0290211700 3538.9904
|
||
|
41 -225.8047921264 0.672E-03 1.2572353999 0.0289989328 3652.0774
|
||
|
42 -225.8048131333 0.656E-03 1.2573147008 0.0290040424 3738.6705
|
||
|
43 -225.8048170579 0.641E-03 1.2578500887 0.0289977144 3893.6005
|
||
|
47 -225.8045687688 0.612E-03 1.2556875352 0.0289667987 4074.3607
|
||
|
50 -225.8048251913 0.548E-03 1.2569243001 0.0290193701 4188.6384
|
||
|
53 -225.8048944363 0.503E-03 1.2573280592 0.0290304656 4265.2646
|
||
|
54 -225.8048563842 0.495E-03 1.2571916745 0.0290201306 4352.9015
|
||
|
58 -225.8048170903 0.483E-03 1.2571654537 0.0290090238 4618.5547
|
||
|
61 -225.8047432743 0.469E-03 1.2566200939 0.0289983310 4825.2733
|
||
|
68 -225.8048762606 0.448E-03 1.2579638727 0.0290134117 4844.5394
|
||
|
71 -225.8048528742 0.431E-03 1.2575458760 0.0290164054 4997.3505
|
||
|
72 -225.8047416647 0.439E-03 1.2566368935 0.0290027980 5074.5304
|
||
|
74 -225.8047657034 0.428E-03 1.2567876803 0.0290073227 5227.1814
|
||
|
77 -225.8047343124 0.420E-03 1.2563899772 0.0290080571 5346.8255
|
||
|
80 -225.8046671545 0.408E-03 1.2558809550 0.0289988739 5447.5904
|
||
|
82 -225.8046790036 0.399E-03 1.2560378329 0.0289996815 5664.5653
|
||
|
84 -225.8047348893 0.391E-03 1.2563306026 0.0290103456 5672.3214
|
||
|
89 -225.8046081012 0.363E-03 1.2553196649 0.0289925825 5764.9004
|
||
|
90 -225.8046355840 0.360E-03 1.2554079479 0.0289989011 5768.6254
|
||
|
91 -225.8046105702 0.357E-03 1.2551303928 0.0289974697 5854.4460
|
||
|
94 -225.8046228523 0.350E-03 1.2551821804 0.0289993039 5870.2274
|
||
|
96 -225.8046124734 0.343E-03 1.2550846149 0.0289979524 5910.3717
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 14.638088 GB ] [ VIRT MEM : 17.630741 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 13408.528403 s ] [ CPU TIME: 955884.891028 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 655360
|
||
|
|
||
|
.. >>>>> [ RES MEM : 14.638088 GB ] [ VIRT MEM : 17.630741 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 13408.530326 s ] [ CPU TIME: 955885.027678 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 655360
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 66
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.8039965962754653
|
||
|
|
||
|
Summary at N_det = 655360
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -225.62214807
|
||
|
# PT2 -0.18246440 0.00034322
|
||
|
# rPT2 -0.17732242 0.00033355
|
||
|
#
|
||
|
# E+PT2 -225.80461247 0.00034322
|
||
|
# E+rPT2 -225.79947049 0.00033355
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 655360
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 4.120718936517069E-003
|
||
|
E = -225.622148069432
|
||
|
Variance = 1.25508461490163
|
||
|
PT norm = 0.170287851498814
|
||
|
PT2 = -0.182464403968050
|
||
|
rPT2 = -0.177322416967047
|
||
|
E+PT2 = -225.804612473400 +/- 3.432180313515516E-004
|
||
|
E+rPT2 = -225.799470486399 +/- 3.335458837033520E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.544994413138
|
||
|
Vee = 238.980913667302
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 225.437582955340
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.2048 -225.80923886
|
||
|
-0.2427 -225.81115809
|
||
|
-0.2889 -225.81552587
|
||
|
-0.3439 -225.81773213
|
||
|
-0.4038 -225.81945615
|
||
|
-0.4644 -225.82163539
|
||
|
-0.5235 -225.82289562
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique beta determinants 146836
|
||
|
* Number of unique alpha determinants 147234
|
||
|
|
||
|
.. >>>>> [ RES MEM : 14.872135 GB ] [ VIRT MEM : 17.885895 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 13616.375339 s ] [ CPU TIME: 970306.806956 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 1310720
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 2.331323932856321
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -225.6221481303 0.004121 0.290E-02
|
||
|
2 -225.6397782979 0.003179 0.117E-03
|
||
|
3 -225.6402953876 0.003142 0.154E-04
|
||
|
4 -225.6403369444 0.003165 0.276E-05
|
||
|
5 -225.6403426404 0.003166 0.493E-06
|
||
|
6 -225.6403434734 0.003165 0.643E-07
|
||
|
7 -225.6403436344 0.003168 0.691E-08
|
||
|
8 -225.6403436588 0.003169 0.833E-09
|
||
|
9 -225.6403436623 0.003169 0.111E-09
|
||
|
10 -225.6403436628 0.003169 0.146E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 16.251160 GB ] [ VIRT MEM : 19.500668 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 15669.441183 s ] [ CPU TIME: 1112358.689482 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 15.020916 GB ] [ VIRT MEM : 18.034348 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 15669.587444 s ] [ CPU TIME: 1112365.210477 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -225.6403436627712
|
||
|
* S^2 of state 1 0.3169111657181257E-02
|
||
|
* Saved determinants 1310720
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 14.691113 GB ] [ VIRT MEM : 17.694443 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 15695.338310 s ] [ CPU TIME: 1112787.645630 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1310715
|
||
|
|
||
|
.. >>>>> [ RES MEM : 14.691113 GB ] [ VIRT MEM : 17.694443 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 15695.341698 s ] [ CPU TIME: 1112787.887590 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1310715
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 132
|
||
|
* PT2 Energy denominator -225.6403436627712
|
||
|
|
||
|
.. >>>>> [ RES MEM : 15.100880 GB ] [ VIRT MEM : 18.108540 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 15696.249578 s ] [ CPU TIME: 1112839.110523 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1310715
|
||
|
|
||
|
.. >>>>> [ RES MEM : 15.100880 GB ] [ VIRT MEM : 18.108540 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 15696.252922 s ] [ CPU TIME: 1112839.350967 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1310715
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 132
|
||
|
* Number of tasks 1810391
|
||
|
* Number of fragmented tasks 37190
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 25.55140105653554
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.8025043026 0.325E-02 1.1289620619 0.0254990633 1740.7044
|
||
|
4 -225.8031328237 0.233E-02 1.1302498899 0.0256552808 1888.0144
|
||
|
5 -225.8025319268 0.188E-02 1.1273343156 0.0255834459 2064.2420
|
||
|
6 -225.8052028092 0.319E-02 1.1456285069 0.0259852678 2336.1724
|
||
|
8 -225.8039345855 0.292E-02 1.1340112394 0.0258358285 2647.8364
|
||
|
11 -225.8044049547 0.209E-02 1.1361430527 0.0259401611 3004.8815
|
||
|
12 -225.8046484150 0.192E-02 1.1361808590 0.0260138744 3087.0854
|
||
|
13 -225.8048151994 0.177E-02 1.1374125355 0.0260313046 3439.1456
|
||
|
14 -225.8048862989 0.164E-02 1.1380946284 0.0260414165 3531.0584
|
||
|
15 -225.8055361548 0.166E-02 1.1435846489 0.0261215214 3678.4344
|
||
|
18 -225.8052635340 0.135E-02 1.1405181257 0.0261138116 3683.2774
|
||
|
19 -225.8051041876 0.128E-02 1.1394640025 0.0260870435 4117.1184
|
||
|
20 -225.8053466515 0.118E-02 1.1419015615 0.0261003262 4197.3444
|
||
|
22 -225.8053258699 0.108E-02 1.1417584176 0.0260942403 4270.7164
|
||
|
23 -225.8050716840 0.106E-02 1.1397278018 0.0260605024 4468.8314
|
||
|
25 -225.8050558755 0.962E-03 1.1389855847 0.0260695519 4941.5688
|
||
|
27 -225.8051043429 0.913E-03 1.1395612004 0.0260762990 4966.9224
|
||
|
28 -225.8050053039 0.885E-03 1.1391091582 0.0260614413 5543.8413
|
||
|
31 -225.8051057420 0.818E-03 1.1405755271 0.0260599746 5611.6355
|
||
|
32 -225.8051606428 0.793E-03 1.1412941286 0.0260594150 5870.4104
|
||
|
34 -225.8051667697 0.752E-03 1.1418200483 0.0260497036 6070.5667
|
||
|
37 -225.8053626224 0.707E-03 1.1435131641 0.0260745892 6246.9245
|
||
|
39 -225.8054491785 0.677E-03 1.1441536822 0.0260830464 6581.2600
|
||
|
40 -225.8054999377 0.661E-03 1.1447517116 0.0260873124 6725.6964
|
||
|
41 -225.8054875316 0.645E-03 1.1449537031 0.0260794196 6780.1583
|
||
|
42 -225.8053109216 0.654E-03 1.1437473275 0.0260503201 6857.4564
|
||
|
43 -225.8053811482 0.642E-03 1.1441867024 0.0260633878 7120.6659
|
||
|
47 -225.8055710487 0.589E-03 1.1460598324 0.0260806101 7523.0284
|
||
|
48 -225.8056787851 0.534E-03 1.1470057929 0.0260934274 7983.7744
|
||
|
54 -225.8057654530 0.516E-03 1.1477356869 0.0261005092 8195.2664
|
||
|
58 -225.8058647740 0.491E-03 1.1483952219 0.0261178880 8386.3454
|
||
|
60 -225.8058478519 0.464E-03 1.1480864384 0.0261197764 8434.6405
|
||
|
63 -225.8058509552 0.443E-03 1.1483165768 0.0261151298 8998.5594
|
||
|
69 -225.8061968292 0.413E-03 1.1512369339 0.0261580835 9046.0314
|
||
|
71 -225.8061376625 0.408E-03 1.1508556741 0.0261473972 9302.8607
|
||
|
74 -225.8060854293 0.396E-03 1.1505433760 0.0261369252 9713.9684
|
||
|
78 -225.8059185395 0.385E-03 1.1494486853 0.0261104374 9766.9381
|
||
|
80 -225.8059179358 0.377E-03 1.1496817039 0.0261062367 10131.3204
|
||
|
84 -225.8061241767 0.379E-03 1.1515165516 0.0261281060 10227.5684
|
||
|
86 -225.8060306759 0.389E-03 1.1506204271 0.0261188341 10594.5134
|
||
|
87 -225.8060181778 0.384E-03 1.1504952607 0.0261179459 10656.7464
|
||
|
88 -225.8060356128 0.380E-03 1.1505458703 0.0261216707 10700.4524
|
||
|
91 -225.8059620054 0.373E-03 1.1499782002 0.0261136516 10998.4934
|
||
|
96 -225.8060456046 0.371E-03 1.1506645459 0.0261233628 11064.7998
|
||
|
97 -225.8060269226 0.367E-03 1.1504686599 0.0261208242 11112.3204
|
||
|
98 -225.8060087478 0.350E-03 1.1504108469 0.0261164001 11316.6834
|
||
|
100 -225.8060779972 0.348E-03 1.1511447240 0.0261230985 11367.3024
|
||
|
103 -225.8059918920 0.342E-03 1.1505950247 0.0261094644 11676.3754
|
||
|
104 -225.8060314557 0.341E-03 1.1507506129 0.0261179915 11756.2904
|
||
|
105 -225.8059463408 0.348E-03 1.1500053556 0.0261080816 11773.4455
|
||
|
108 -225.8059108447 0.339E-03 1.1498149874 0.0261042082 12076.9633
|
||
|
112 -225.8058582821 0.334E-03 1.1491925971 0.0261025127 12135.2654
|
||
|
113 -225.8058380917 0.332E-03 1.1489854224 0.0261007573 12363.5954
|
||
|
116 -225.8059224454 0.328E-03 1.1496965627 0.0261105135 12550.0785
|
||
|
117 -225.8059219672 0.325E-03 1.1496601368 0.0261110104 12556.6525
|
||
|
120 -225.8058850278 0.327E-03 1.1496846774 0.0261014903 12711.7609
|
||
|
123 -225.8058170293 0.322E-03 1.1491521839 0.0260913218 13017.9323
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.308620 GB ] [ VIRT MEM : 21.144176 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 28720.182984 s ] [ CPU TIME: 2047290.140757 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1310715
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.308620 GB ] [ VIRT MEM : 21.144176 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 28720.186233 s ] [ CPU TIME: 2047290.371164 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1310715
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 132
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.8221653052449290
|
||
|
|
||
|
Summary at N_det = 1310720
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -225.64034366
|
||
|
# PT2 -0.16547337 0.00032249
|
||
|
# rPT2 -0.16126573 0.00031429
|
||
|
#
|
||
|
# E+PT2 -225.80581703 0.00032249
|
||
|
# E+rPT2 -225.80160939 0.00031429
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 1310720
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.169111657181257E-003
|
||
|
E = -225.640343662771
|
||
|
Variance = 1.14915218390378
|
||
|
PT norm = 0.161528083654984
|
||
|
PT2 = -0.165473366506683
|
||
|
rPT2 = -0.161265730437046
|
||
|
E+PT2 = -225.805817029278 +/- 3.224897762870311E-004
|
||
|
E+rPT2 = -225.801609393208 +/- 3.142895465857778E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.549613223058
|
||
|
Vee = 238.948593952616
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 225.456325886607
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1773 -225.82309156
|
||
|
-0.2048 -225.81430661
|
||
|
-0.2427 -225.81319752
|
||
|
-0.2889 -225.81572076
|
||
|
-0.3439 -225.81738730
|
||
|
-0.4038 -225.81885364
|
||
|
-0.4644 -225.82074678
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique beta determinants 296245
|
||
|
* Number of unique alpha determinants 297553
|
||
|
|
||
|
.. >>>>> [ RES MEM : 19.383709 GB ] [ VIRT MEM : 22.462212 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 29446.800705 s ] [ CPU TIME: 2096370.659511 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 2621440
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 4.674945630133152
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -225.6403436907 0.003169 0.181E-02
|
||
|
2 -225.6505749194 0.003573 0.117E-03
|
||
|
3 -225.6509476292 0.003631 0.242E-04
|
||
|
4 -225.6509991709 0.003675 0.632E-05
|
||
|
5 -225.6510115421 0.003671 0.893E-06
|
||
|
6 -225.6510138907 0.003677 0.131E-06
|
||
|
7 -225.6510143464 0.003683 0.208E-07
|
||
|
8 -225.6510144155 0.003686 0.269E-08
|
||
|
9 -225.6510144266 0.003685 0.441E-09
|
||
|
10 -225.6510144284 0.003684 0.702E-10
|
||
|
====== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 21.702866 GB ] [ VIRT MEM : 25.202259 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 36660.961310 s ] [ CPU TIME: 2583293.266794 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 19.241966 GB ] [ VIRT MEM : 22.271095 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 36661.269320 s ] [ CPU TIME: 2583299.969467 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -225.6510144283693
|
||
|
* S^2 of state 1 0.3684375274338281E-02
|
||
|
* Saved determinants 2621440
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.795410 GB ] [ VIRT MEM : 21.830166 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 36710.188283 s ] [ CPU TIME: 2584012.740423 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2621377
|
||
|
|
||
|
.. >>>>> [ RES MEM : 18.795410 GB ] [ VIRT MEM : 21.830166 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 36710.194412 s ] [ CPU TIME: 2584013.174816 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2621377
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 263
|
||
|
* PT2 Energy denominator -225.6510144283693
|
||
|
|
||
|
.. >>>>> [ RES MEM : 19.588871 GB ] [ VIRT MEM : 22.625927 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 36712.191992 s ] [ CPU TIME: 2584104.738957 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2621377
|
||
|
|
||
|
.. >>>>> [ RES MEM : 19.588871 GB ] [ VIRT MEM : 22.625927 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 36712.197717 s ] [ CPU TIME: 2584104.744608 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2621377
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 263
|
||
|
* Number of tasks 3466598
|
||
|
* Number of fragmented tasks 39091
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 51.07999644722790
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -225.8028054999 0.149E-02 1.0613691186 0.0237508027 3229.6213
|
||
|
4 -225.8012582988 0.180E-02 1.0534545518 0.0234922308 3303.3540
|
||
|
5 -225.8015094094 0.139E-02 1.0592119679 0.0234747691 4193.6082
|
||
|
6 -225.8020869792 0.127E-02 1.0617284843 0.0236097123 4493.6771
|
||
|
8 -225.8033370748 0.139E-02 1.0704097290 0.0237963013 4801.9842
|
||
|
9 -225.8035233945 0.123E-02 1.0714595125 0.0238335550 5415.6774
|
||
|
11 -225.8041018894 0.147E-02 1.0757314834 0.0239176413 5527.4454
|
||
|
12 -225.8044408157 0.138E-02 1.0764570106 0.0240020101 5759.1414
|
||
|
13 -225.8060399986 0.196E-02 1.0875469710 0.0242447154 5888.9212
|
||
|
14 -225.8055255621 0.189E-02 1.0830117481 0.0241781227 6405.7572
|
||
|
15 -225.8055570174 0.176E-02 1.0830720639 0.0241857799 7129.0871
|
||
|
18 -225.8059187660 0.148E-02 1.0871686175 0.0242161359 7179.3972
|
||
|
19 -225.8060034050 0.136E-02 1.0875262554 0.0242262655 7697.4732
|
||
|
20 -225.8061504779 0.130E-02 1.0880176112 0.0242603214 8374.8573
|
||
|
24 -225.8059128863 0.116E-02 1.0874948359 0.0242050029 8617.5243
|
||
|
25 -225.8056994298 0.113E-02 1.0856184735 0.0241772276 8728.2812
|
||
|
27 -225.8058930573 0.105E-02 1.0874418759 0.0241934240 9562.9316
|
||
|
28 -225.8057103674 0.102E-02 1.0855587785 0.0241748716 9973.9495
|
||
|
29 -225.8059280071 0.101E-02 1.0873727267 0.0242034295 10310.2951
|
||
|
31 -225.8060189386 0.948E-03 1.0879950686 0.0242142852 10364.0466
|
||
|
32 -225.8057932332 0.945E-03 1.0867450326 0.0241722539 11501.9544
|
||
|
34 -225.8054248858 0.941E-03 1.0837929731 0.0241190608 11568.5484
|
||
|
35 -225.8055200084 0.918E-03 1.0852649280 0.0241212683 11605.5479
|
||
|
36 -225.8054056643 0.899E-03 1.0846314033 0.0241004385 11893.2878
|
||
|
37 -225.8055035816 0.880E-03 1.0853041299 0.0241159778 12143.3445
|
||
|
39 -225.8054631818 0.831E-03 1.0848466248 0.0241094892 12466.4252
|
||
|
41 -225.8053310309 0.799E-03 1.0829590703 0.0241069027 12760.3411
|
||
|
42 -225.8054428895 0.767E-03 1.0833119079 0.0241330035 13098.0266
|
||
|
44 -225.8056974692 0.753E-03 1.0849629480 0.0241731766 13461.0352
|
||
|
45 -225.8056680179 0.737E-03 1.0844550846 0.0241742344 13504.2411
|
||
|
46 -225.8056793200 0.720E-03 1.0846599704 0.0241739105 13598.1768
|
||
|
47 -225.8056481641 0.688E-03 1.0845417970 0.0241682304 14381.6840
|
||
|
50 -225.8056338971 0.666E-03 1.0842973228 0.0241686589 14654.5832
|
||
|
51 -225.8054677158 0.623E-03 1.0829406800 0.0241469341 14775.6212
|
||
|
52 -225.8054062376 0.614E-03 1.0827929728 0.0241331133 14810.5853
|
||
|
53 -225.8053414233 0.606E-03 1.0823798934 0.0241220794 15159.8663
|
||
|
54 -225.8052733303 0.598E-03 1.0815846692 0.0241172068 15900.9082
|
||
|
58 -225.8052821354 0.573E-03 1.0818213992 0.0241131360 15952.2626
|
||
|
59 -225.8053055999 0.564E-03 1.0818237362 0.0241208536 16184.0151
|
||
|
63 -225.8054950617 0.563E-03 1.0830940455 0.0241524042 16530.8415
|
||
|
64 -225.8055619107 0.558E-03 1.0836091169 0.0241610005 17159.1151
|
||
|
69 -225.8054996930 0.531E-03 1.0831718000 0.0241472361 17200.5596
|
||
|
70 -225.8054355310 0.527E-03 1.0826454572 0.0241384187 17262.6072
|
||
|
71 -225.8055174115 0.526E-03 1.0833638517 0.0241480251 17636.3550
|
||
|
72 -225.8056207922 0.529E-03 1.0843288521 0.0241581750 17718.7915
|
||
|
73 -225.8055739638 0.524E-03 1.0838642602 0.0241534986 17831.4615
|
||
|
74 -225.8054536967 0.531E-03 1.0829157125 0.0241368364 17906.4558
|
||
|
75 -225.8055313727 0.529E-03 1.0835571923 0.0241455763 18002.4812
|
||
|
76 -225.8054595247 0.527E-03 1.0831356456 0.0241337659 18369.0461
|
||
|
77 -225.8054609717 0.496E-03 1.0833083914 0.0241301162 18542.0412
|
||
|
78 -225.8054493583 0.490E-03 1.0829465193 0.0241333060 18627.2452
|
||
|
79 -225.8053628541 0.491E-03 1.0822780986 0.0241212835 18721.0932
|
||
|
80 -225.8054064663 0.487E-03 1.0825838616 0.0241276128 19792.0733
|
||
|
85 -225.8055128920 0.465E-03 1.0832998608 0.0241441659 19912.4003
|
||
|
86 -225.8055678367 0.463E-03 1.0836803899 0.0241527275 20125.3303
|
||
|
87 -225.8055557085 0.458E-03 1.0836484220 0.0241492578 20488.4145
|
||
|
88 -225.8057027292 0.470E-03 1.0849859643 0.0241680608 21001.0713
|
||
|
95 -225.8056805338 0.444E-03 1.0846722234 0.0241661781 21011.1553
|
||
|
96 -225.8056815883 0.440E-03 1.0846547211 0.0241671272 21478.9237
|
||
|
100 -225.8056547162 0.417E-03 1.0841492412 0.0241696461 21741.5845
|
||
|
103 -225.8056449993 0.407E-03 1.0839276125 0.0241715694 22174.2265
|
||
|
104 -225.8056169564 0.404E-03 1.0837340443 0.0241678627 22175.2955
|
||
|
105 -225.8056274501 0.401E-03 1.0838181659 0.0241688492 22241.5522
|
||
|
106 -225.8056483769 0.397E-03 1.0840602687 0.0241700949 23039.7361
|
||
|
108 -225.8056408559 0.390E-03 1.0841978376 0.0241647821 23329.7799
|
||
|
112 -225.8056213978 0.374E-03 1.0839980888 0.0241602431 23711.9653
|
||
|
116 -225.8057451560 0.367E-03 1.0847069787 0.0241807750 24946.5733
|
||
|
126 -225.8058814811 0.341E-03 1.0858614641 0.0241992186 25082.7433
|
||
|
127 -225.8059082517 0.339E-03 1.0860369816 0.0242035822 25413.6914
|
||
|
131 -225.8058926373 0.330E-03 1.0857781536 0.0242033106 25577.3193
|
||
|
132 -225.8058759209 0.328E-03 1.0857049328 0.0242002919 25601.4853
|
||
|
133 -225.8058555347 0.326E-03 1.0855498264 0.0241964969 25974.2932
|
||
|
135 -225.8058369093 0.323E-03 1.0855194686 0.0241919828 26089.5592
|
||
|
137 -225.8058014643 0.320E-03 1.0852032385 0.0241874308 26651.2942
|
||
|
139 -225.8057509471 0.313E-03 1.0847480944 0.0241820169 27256.5521
|
||
|
144 -225.8057682445 0.310E-03 1.0850004271 0.0241826795 27409.4811
|
||
|
146 -225.8057468352 0.308E-03 1.0849209262 0.0241775509 27874.5113
|
||
|
147 -225.8057450494 0.306E-03 1.0849484314 0.0241762195 27887.0806
|
||
|
150 -225.8058235107 0.306E-03 1.0855831308 0.0241848697 28240.9543
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
|
||
|
.. >>>>> [ RES MEM : 20.639290 GB ] [ VIRT MEM : 23.599274 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 64965.570279 s ] [ CPU TIME: 4610727.394079 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 2621377
|
||
|
|
||
|
.. >>>>> [ RES MEM : 20.639290 GB ] [ VIRT MEM : 23.599274 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 64965.576789 s ] [ CPU TIME: 4610727.399996 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 2621377
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 263
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000
|
||
|
# Total weight 1.000000
|
||
|
* Correlation ratio 0.8333720830507787
|
||
|
|
||
|
Summary at N_det = 2621440
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ =============================
|
||
|
State 1
|
||
|
# ============ =============================
|
||
|
# E -225.65101443
|
||
|
# PT2 -0.15486245 0.00030571
|
||
|
# rPT2 -0.15120469 0.00029849
|
||
|
#
|
||
|
# E+PT2 -225.80587688 0.00030571
|
||
|
# E+rPT2 -225.80221912 0.00029849
|
||
|
# ============ =============================
|
||
|
|
||
|
N_det = 2621440
|
||
|
N_states = 1
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.684375274338281E-003
|
||
|
E = -225.651014428369
|
||
|
Variance = 1.08605777462330
|
||
|
PT norm = 0.155533775388245
|
||
|
PT2 = -0.154862448137284
|
||
|
rPT2 = -0.151204692424665
|
||
|
E+PT2 = -225.805876876507 +/- 3.057126874879292E-004
|
||
|
E+rPT2 = -225.802219120794 +/- 2.984919419648588E-004
|
||
|
|
||
|
-----
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 163.504349721064
|
||
|
Ven = -853.543896819691
|
||
|
Vee = 238.922823780262
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 225.465708889996
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1613 -225.81138256
|
||
|
-0.1773 -225.81870386
|
||
|
-0.2048 -225.81462981
|
||
|
-0.2427 -225.81360063
|
||
|
-0.2889 -225.81553680
|
||
|
-0.3439 -225.81698632
|
||
|
-0.4038 -225.81832136
|
||
|
=========== ===================
|
||
|
|
||
|
* Number of unique beta determinants 540547
|
||
|
* Number of unique alpha determinants 541423
|
||
|
|
||
|
.. >>>>> [ RES MEM : 22.757992 GB ] [ VIRT MEM : 26.205204 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 66984.538523 s ] [ CPU TIME: 4744374.363060 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 1
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 5242880
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 9.133582085371017
|
||
|
|
||
|
===== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual
|
||
|
===== ================ =========== ===========
|
||
|
1 -225.6510144365 0.003684 0.143E-02
|
||
|
2 -225.6582785174 0.004908 0.143E-03
|
||
|
3 -225.6585245744 0.005011 0.284E-04
|
||
|
4 -225.6585800876 0.005080 0.454E-05
|