6187 lines
351 KiB
Plaintext
6187 lines
351 KiB
Plaintext
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Date: 25/02/2021 15:56:15
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D2h
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Task server running : tcp://172.28.1.8:41279
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* mo_num 276
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019287 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000887 s ] [ CPU TIME: 0.144504 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019287 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002689 s ] [ CPU TIME: 0.244109 s ] <<<<< ..
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* N_int 5
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MO map initialized: 730632651
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.223908 s ] [ CPU TIME: 12.829131 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.263848 s ] [ CPU TIME: 12.829956 s ] <<<<< ..
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AO map initialized : 1318950480
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034508 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.306670 s ] [ CPU TIME: 15.704394 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034565 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.310361 s ] [ CPU TIME: 15.941763 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034595 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.317392 s ] [ CPU TIME: 16.294444 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034718 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.323632 s ] [ CPU TIME: 16.595254 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034981 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.328275 s ] [ CPU TIME: 16.900854 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.034981 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.329443 s ] [ CPU TIME: 16.980678 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036457 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.485999 s ] [ CPU TIME: 26.192422 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036633 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.489130 s ] [ CPU TIME: 26.394054 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036659 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.494626 s ] [ CPU TIME: 26.749280 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036663 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.496972 s ] [ CPU TIME: 26.901044 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 -0.782486 -0.672080 0.000000
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C 6.000000 0.782486 -0.672080 0.000000
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C 6.000000 -0.782486 0.672080 0.000000
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C 6.000000 0.782486 0.672080 0.000000
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H 1.000000 -1.542278 -1.434041 0.000000
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H 1.000000 1.542278 -1.434041 0.000000
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H 1.000000 -1.542278 1.434041 0.000000
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H 1.000000 1.542278 1.434041 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 : 7839.16673469543 MB
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Number of AO integrals : 649659961
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cpu time : 8020.21810800000 s
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wall time : 127.662062883377 s ( x 62.8238172473109 )
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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 : 6.645206 GB ] [ VIRT MEM : 13.293484 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.159376 s ] [ CPU TIME: 8040.026415 s ] <<<<< ..
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Buffers : 527.9827 MB / core
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10.31250 % in 114.805963039398 s 11129.6812667847 MB
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10.62500 % in 168.185486078262 s 11184.8842658997 MB
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59.06250 % in 255.422142028809 s 11121.1991920471 MB
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84.06250 % in 301.234939098358 s 11102.5180664062 MB
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98.12500 % in 360.603337049484 s 10837.4994888306 MB
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Molecular integrals provided:
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Size of MO map 10820.7514419556 MB
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Number of MO integrals: 560248075
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cpu time : 24312.1808690000 s
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wall time : 369.820280075073 s ( x 65.7405290593167 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 21.529716 GB ] [ VIRT MEM : 28.214878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 497.814695 s ] [ CPU TIME: 32349.543835 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 21.529716 GB ] [ VIRT MEM : 28.214878 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 497.816026 s ] [ CPU TIME: 32349.633251 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 2
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 21.531319 GB ] [ VIRT MEM : 28.216377 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 497.822406 s ] [ CPU TIME: 32350.061759 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 21.531319 GB ] [ VIRT MEM : 28.216377 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 497.822980 s ] [ CPU TIME: 32350.100812 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 21.538811 GB ] [ VIRT MEM : 28.223835 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 497.854595 s ] [ CPU TIME: 32352.220648 s ] <<<<< ..
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.. >>>>> [ RES MEM : 21.538891 GB ] [ VIRT MEM : 28.223988 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 497.897885 s ] [ CPU TIME: 32355.130830 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 21.538891 GB ] [ VIRT MEM : 28.223988 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 497.898496 s ] [ CPU TIME: 32355.173455 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 21.538891 GB ] [ VIRT MEM : 28.231445 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 497.899603 s ] [ CPU TIME: 32355.250731 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 497.907367 s ] [ CPU TIME: 32355.774137 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 497.907971 s ] [ CPU TIME: 32355.818381 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 497.916667 s ] [ CPU TIME: 32356.425906 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 497.917276 s ] [ CPU TIME: 32356.469221 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 23.781269 GB ] [ VIRT MEM : 30.478580 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.420871 s ] [ CPU TIME: 32439.934679 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 23.781269 GB ] [ VIRT MEM : 30.478580 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.434019 s ] [ CPU TIME: 32439.935471 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 23.784363 GB ] [ VIRT MEM : 30.544800 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.465897 s ] [ CPU TIME: 32442.029247 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 23.784363 GB ] [ VIRT MEM : 30.544800 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.466536 s ] [ CPU TIME: 32442.073488 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 23.789555 GB ] [ VIRT MEM : 30.548710 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.480734 s ] [ CPU TIME: 32443.059133 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 23.789555 GB ] [ VIRT MEM : 30.548710 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.502032 s ] [ CPU TIME: 32444.525519 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.596513 s ] [ CPU TIME: 32451.150782 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.597151 s ] [ CPU TIME: 32451.196838 s ] <<<<< ..
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.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.597794 s ] [ CPU TIME: 32451.241685 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.598528 s ] [ CPU TIME: 32451.293184 s ] <<<<< ..
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.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.598802 s ] [ CPU TIME: 32451.313117 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857163661575
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.599505 s ] [ CPU TIME: 32451.362005 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.563988 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.611413 s ] [ CPU TIME: 32452.199059 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.563988 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.612118 s ] [ CPU TIME: 32452.249242 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of occupation patterns 1
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.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.612773 s ] [ CPU TIME: 32452.295219 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.613698 s ] [ CPU TIME: 32452.360036 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.616035 s ] [ CPU TIME: 32452.523795 s ] <<<<< ..
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.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.616804 s ] [ CPU TIME: 32452.573742 s ] <<<<< ..
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* Energy of state 1 -153.6925567974911
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* S^2 of state 1 0.000000000000000
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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 : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.682868 s ] [ CPU TIME: 32457.189493 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000 1.000000
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# Total weight 1.000000 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.683739 s ] [ CPU TIME: 32457.250983 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.685081 s ] [ CPU TIME: 32457.345774 s ] <<<<< ..
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.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.685439 s ] [ CPU TIME: 32457.371211 s ] <<<<< ..
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* Number of generators 1
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.. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 515.685717 s ] [ CPU TIME: 32457.391283 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 4
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* pt2_n_tasks_max 1
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* PT2 Energy denominator -153.6925567974911
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* PT2 Energy denominator 98.83857163661575
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* Estimated memory/thread (Gb) 0.2831220626831055E-06
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* Number of virtual MOs 0
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* Number of active MOs 272
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Active MOs:
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5 6 7 8 9 10
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11 12 13 14 15 16
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17 18 19 20 21 22
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23 24 25 26 27 28
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29 30 31 32 33 34
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35 36 37 38 39 40
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41 42 43 44 45 46
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47 48 49 50 51 52
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53 54 55 56 57 58
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59 60 61 62 63 64
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65 66 67 68 69 70
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71 72 73 74 75 76
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77 78 79 80 81 82
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83 84 85 86 87 88
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89 90 91 92 93 94
|
||
|
95 96 97 98 99 100
|
||
|
101 102 103 104 105 106
|
||
|
107 108 109 110 111 112
|
||
|
113 114 115 116 117 118
|
||
|
119 120 121 122 123 124
|
||
|
125 126 127 128 129 130
|
||
|
131 132 133 134 135 136
|
||
|
137 138 139 140 141 142
|
||
|
143 144 145 146 147 148
|
||
|
149 150 151 152 153 154
|
||
|
155 156 157 158 159 160
|
||
|
161 162 163 164 165 166
|
||
|
167 168 169 170 171 172
|
||
|
173 174 175 176 177 178
|
||
|
179 180 181 182 183 184
|
||
|
185 186 187 188 189 190
|
||
|
191 192 193 194 195 196
|
||
|
197 198 199 200 201 202
|
||
|
203 204 205 206 207 208
|
||
|
209 210 211 212 213 214
|
||
|
215 216 217 218 219 220
|
||
|
221 222 223 224 225 226
|
||
|
227 228 229 230 231 232
|
||
|
233 234 235 236 237 238
|
||
|
239 240 241 242 243 244
|
||
|
245 246 247 248 249 250
|
||
|
251 252 253 254 255 256
|
||
|
257 258 259 260 261 262
|
||
|
263 264 265 266 267 268
|
||
|
269 270 271 272 273 274
|
||
|
275 276
|
||
|
* Number of inactive MOs 0
|
||
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.806236 GB ] [ VIRT MEM : 30.605892 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 515.732445 s ] [ CPU TIME: 32460.005806 s ] <<<<< ..
|
||
|
|
||
|
n_d = 4
|
||
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.808861 GB ] [ VIRT MEM : 30.609806 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 533.518093 s ] [ CPU TIME: 32490.002571 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.809307 GB ] [ VIRT MEM : 30.609806 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 533.525711 s ] [ CPU TIME: 32490.526051 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Saved determinants 9
|
||
|
* Number of unique beta determinants 6
|
||
|
* Number of unique alpha determinants 6
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.500000 0.5000000
|
||
|
# Total weight 1.500000 5.0000001E+19
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.809319 GB ] [ VIRT MEM : 30.609810 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 533.566789 s ] [ CPU TIME: 32493.341339 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 2.250000 0.2500000
|
||
|
# Total weight 2.250000 2.5000001E+19
|
||
|
* Correlation ratio -0.7199613100994867E-02
|
||
|
|
||
|
Summary at N_det = 9
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -153.69255680 98.83857164
|
||
|
# Excit. (au) 0.00000000 252.53112843
|
||
|
# Excit. (eV) 0.00000000 6871.72470010
|
||
|
# PT2 -0.92508341 0.00000000 0.00000000 0.00000000
|
||
|
# rPT2 -0.60997485 0.00000000 0.00000000 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.61764021 0.00000000 98.83857164 0.00000000
|
||
|
# E+rPT2 -154.30253164 0.00000000 98.83857164 0.00000000
|
||
|
# Excit. (au) 0.00000000 0.00000000 253.45621185 0.00000000
|
||
|
# Excit. (eV) 0.00000000 0.00000000 6896.89751179 0.00000000
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 9
|
||
|
N_states = 2
|
||
|
N_sop = 4
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 0.000000000000000E+000
|
||
|
E = -153.692556797491
|
||
|
Variance = 2.48884127217129
|
||
|
PT norm = 0.718743850955894
|
||
|
PT2 = -0.925083413700598
|
||
|
rPT2 = -0.609974846572959
|
||
|
E+PT2 = -154.617640211192 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.302531644064 +/- 0.000000000000000E+000
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 0.000000000000000E+000
|
||
|
E = 98.8385716366158
|
||
|
Variance = 0.000000000000000E+000
|
||
|
PT norm = 0.000000000000000E+000
|
||
|
PT2 = 0.000000000000000E+000
|
||
|
rPT2 = 0.000000000000000E+000
|
||
|
E+PT2 = 98.8385716366158 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = 98.8385716366158 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 252.531128434107 6871.72470009757
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 253.456211847807 6896.89751179408
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 253.141103280680 6888.32296758889
|
||
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.809319 GB ] [ VIRT MEM : 30.609810 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 533.568245 s ] [ CPU TIME: 32493.442900 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 = 98.8385716366158
|
||
|
Ven = -556.190528099455
|
||
|
Vee = 149.878560239527
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.780839425821
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = 0.000000000000000E+000
|
||
|
Vee = 0.000000000000000E+000
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 0.000000000000000E+000
|
||
|
|
||
|
|
||
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.969437 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 533.654678 s ] [ CPU TIME: 32499.393981 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.969437 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 533.657673 s ] [ CPU TIME: 32499.590062 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.969437 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 533.662935 s ] [ CPU TIME: 32499.945785 s ] <<<<< ..
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.969673 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 533.865650 s ] [ CPU TIME: 32514.105452 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.7385105187638
|
||
|
* S^2 of state 1 -0.9912457108060913E-18
|
||
|
* Energy of state 2 -153.5504017173390
|
||
|
* S^2 of state 2 -0.2558522555435676E-17
|
||
|
* Saved determinants 9
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 6
|
||
|
* Number of unique alpha determinants 6
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 2.250000 0.2500000
|
||
|
# Total weight 2.250000 0.2596816
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.969841 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 533.926536 s ] [ CPU TIME: 32518.380861 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 9
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.969841 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 533.926861 s ] [ CPU TIME: 32518.404393 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 9
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.7385105187638
|
||
|
* PT2 Energy denominator -153.5504017173390
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.978649 GB ] [ VIRT MEM : 30.784153 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 533.938121 s ] [ CPU TIME: 32519.201083 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 9
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.978649 GB ] [ VIRT MEM : 30.784153 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 533.938407 s ] [ CPU TIME: 32519.221658 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 9
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 9
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.8198325868695974E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.4859506463 0.873E-01 2.3417383816 0.3001256190 6.2865
|
||
|
8 -154.5494603366 0.00 2.3990170830 0.3476198679 6.2867
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.990448 GB ] [ VIRT MEM : 30.797970 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 540.259421 s ] [ CPU TIME: 32588.938772 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 9
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.990448 GB ] [ VIRT MEM : 30.797970 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 540.259626 s ] [ CPU TIME: 32588.940231 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 9
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 9
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.8198325868695974E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3661451594 0.992E-01 2.3707235901 0.4021015325 6.4559
|
||
|
8 -154.4439475141 0.00 2.4300627945 0.4780916572 6.4560
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 12
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 2.250000 0.2500000
|
||
|
# Total weight 2.250000 0.2596816
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.994236 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 546.770693 s ] [ CPU TIME: 32659.646510 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 9
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.994236 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 546.770979 s ] [ CPU TIME: 32659.666461 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 9
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 2.229486 0.2523003
|
||
|
# Total weight 2.229486 0.2620710
|
||
|
* Correlation ratio 0.6465067206101270E-01
|
||
|
|
||
|
Summary at N_det = 9
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -153.73851052 -153.55040172
|
||
|
# Excit. (au) 0.00000000 0.18810880
|
||
|
# Excit. (eV) 0.00000000 5.11870321
|
||
|
# PT2 -0.81094982 0.00000000 -0.89354580 0.00000000
|
||
|
# rPT2 -0.60176452 0.00000000 -0.60452665 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.54946034 0.00000000 -154.44394751 0.00000000
|
||
|
# E+rPT2 -154.34027503 0.00000000 -154.15492837 0.00000000
|
||
|
# Excit. (au) 0.00000000 0.00000000 0.10551282 0.00000000
|
||
|
# Excit. (eV) 0.00000000 0.00000000 2.87115126 0.00000000
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 9
|
||
|
N_states = 2
|
||
|
N_sop = 4
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = -9.912457108060913E-019
|
||
|
E = -153.738510518764
|
||
|
Variance = 2.39901708303218
|
||
|
PT norm = 0.589592967995055
|
||
|
PT2 = -0.810949817809979
|
||
|
rPT2 = -0.601764516182251
|
||
|
E+PT2 = -154.549460336574 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.340275034946 +/- 0.000000000000000E+000
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = -2.558522555435676E-018
|
||
|
E = -153.550401717339
|
||
|
Variance = 2.43006279454422
|
||
|
PT norm = 0.691441723651340
|
||
|
PT2 = -0.893545796768234
|
||
|
rPT2 = -0.604526649218304
|
||
|
E+PT2 = -154.443947514107 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.154928366557 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.188108801424789 5.11870320729099
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.105512822466535 2.87115126288079
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.185346668388718 5.04354170967038
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.075909116217
|
||
|
Vee = 149.695918372441
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.802908588397
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -554.720625040982
|
||
|
Vee = 148.718429227658
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.613222459369
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.6100 -157.10662331
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
0.0000 98.83857164 255.94519495 6964.62621826
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.994389 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 546.875811 s ] [ CPU TIME: 32666.560398 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.7653767214966
|
||
|
* S^2 of state 1 0.2069502790972274E-17
|
||
|
* Energy of state 2 -153.5851686105737
|
||
|
* S^2 of state 2 0.2242171355456915E-17
|
||
|
* Saved determinants 19
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 11
|
||
|
* Number of unique alpha determinants 11
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 2.229486 0.2523003
|
||
|
# Total weight 2.229486 0.2800434
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 546.946640 s ] [ CPU TIME: 32671.338671 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 19
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 546.946938 s ] [ CPU TIME: 32671.359672 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 19
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.7653767214966
|
||
|
* PT2 Energy denominator -153.5851686105737
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 546.951970 s ] [ CPU TIME: 32671.702830 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 19
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 546.952257 s ] [ CPU TIME: 32671.723121 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 19
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 19
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.8222437698394060E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.4441796905 0.102 2.2896688845 0.2522029173 6.8504
|
||
|
18 -154.5243323149 0.00 2.3357825289 0.3065838100 6.8507
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.004597 GB ] [ VIRT MEM : 30.809700 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 553.828288 s ] [ CPU TIME: 32805.414842 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 19
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.004597 GB ] [ VIRT MEM : 30.809700 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 553.828501 s ] [ CPU TIME: 32805.416109 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 19
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 19
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.8222437698394060E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3050248800 0.112 2.3199628301 0.2952284803 6.4947
|
||
|
18 -154.3788764130 0.00 2.3524926534 0.3502210777 6.5774
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 26
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 2.229486 0.2523003
|
||
|
# Total weight 2.229486 0.2800434
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.010349 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 560.444941 s ] [ CPU TIME: 32938.198816 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 19
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.010349 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 560.445219 s ] [ CPU TIME: 32938.217967 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 19
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.451310 0.5167744
|
||
|
# Total weight 1.451310 0.5735992
|
||
|
* Correlation ratio 0.1054313528349173
|
||
|
|
||
|
Summary at N_det = 19
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -153.76537672 -153.58516861
|
||
|
# Excit. (au) 0.00000000 0.18020811
|
||
|
# Excit. (eV) 0.00000000 4.90371438
|
||
|
# PT2 -0.75895559 0.00000000 -0.79370780 0.00000000
|
||
|
# rPT2 -0.58087020 0.00000000 -0.58783544 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.52433231 0.00000000 -154.37887641 0.00000000
|
||
|
# E+rPT2 -154.34624692 0.00000000 -154.17300405 0.00000000
|
||
|
# Excit. (au) 0.00000000 0.00000000 0.14545590 0.00000000
|
||
|
# Excit. (eV) 0.00000000 0.00000000 3.95805824 0.00000000
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 19
|
||
|
N_states = 2
|
||
|
N_sop = 9
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 2.069502790972274E-018
|
||
|
E = -153.765376721497
|
||
|
Variance = 2.33578252891925
|
||
|
PT norm = 0.553700108330163
|
||
|
PT2 = -0.758955593402874
|
||
|
rPT2 = -0.580870195707768
|
||
|
E+PT2 = -154.524332314900 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.346246917204 +/- 0.000000000000000E+000
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 2.242171355456915E-018
|
||
|
E = -153.585168610574
|
||
|
Variance = 2.35249265338310
|
||
|
PT norm = 0.591794793605465
|
||
|
PT2 = -0.793707802385649
|
||
|
rPT2 = -0.587835440782052
|
||
|
E+PT2 = -154.378876412959 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.173004051356 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.180208110922933 4.90371438430477
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.145455901940158 3.95805824151285
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.173242865848664 4.71418033788491
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.154638159937
|
||
|
Vee = 149.693145958774
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.857543843051
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -554.671017660039
|
||
|
Vee = 148.580526607420
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.666750805430
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.6018 -154.51226756
|
||
|
-0.6100 -155.08463388
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.6045 -154.80959835 -0.29733080 -8.09078621
|
||
|
0.0000 98.73922212 253.82385600 6906.90162273
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.011990 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 560.517439 s ] [ CPU TIME: 32942.934141 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.7846384815610
|
||
|
* S^2 of state 1 -0.2181359746447208E-18
|
||
|
* Energy of state 2 -153.5898118073389
|
||
|
* S^2 of state 2 -0.3282225448131297E-17
|
||
|
* Saved determinants 40
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 19
|
||
|
* Number of unique alpha determinants 19
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.451310 0.5167744
|
||
|
# Total weight 1.451310 0.5717093
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 560.629574 s ] [ CPU TIME: 32950.738588 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 40
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 560.629857 s ] [ CPU TIME: 32950.759391 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 40
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.7846384815610
|
||
|
* PT2 Energy denominator -153.5898118073389
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 560.634963 s ] [ CPU TIME: 32951.120203 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 40
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 560.635241 s ] [ CPU TIME: 32951.140468 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) 0.8273092210292816E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.4184674890 0.109 2.1667994168 0.2269074516 9.3645
|
||
|
39 -154.5052366563 0.00 2.2910454772 0.2760286658 9.3651
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.020100 GB ] [ VIRT MEM : 30.825340 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 570.049415 s ] [ CPU TIME: 33254.442759 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 40
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.020100 GB ] [ VIRT MEM : 30.825340 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 570.049703 s ] [ CPU TIME: 33254.460916 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) 0.8273092210292816E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3139505022 0.106 2.3228350548 0.2960608322 8.9843
|
||
|
39 -154.3779490461 0.00 2.3569921547 0.3415726658 8.9849
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 56
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.451310 0.5167744
|
||
|
# Total weight 1.451310 0.5717093
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.026165 GB ] [ VIRT MEM : 30.833160 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 579.061166 s ] [ CPU TIME: 33553.141655 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 40
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.026165 GB ] [ VIRT MEM : 30.833160 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 579.061457 s ] [ CPU TIME: 33553.159988 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 40
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8940538 1.118501
|
||
|
# Total weight 0.8940538 1.237402
|
||
|
* Correlation ratio 0.1344512436675097
|
||
|
|
||
|
Summary at N_det = 40
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -153.78463848 -153.58981181
|
||
|
# Excit. (au) 0.00000000 0.19482667
|
||
|
# Excit. (eV) 0.00000000 5.30150591
|
||
|
# PT2 -0.72059817 0.00000000 -0.78813724 0.00000000
|
||
|
# rPT2 -0.56471943 0.00000000 -0.58747264 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.50523666 0.00000000 -154.37794905 0.00000000
|
||
|
# E+rPT2 -154.34935791 0.00000000 -154.17728445 0.00000000
|
||
|
# Excit. (au) 0.00000000 0.00000000 0.12728761 0.00000000
|
||
|
# Excit. (eV) 0.00000000 0.00000000 3.46367365 0.00000000
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 40
|
||
|
N_states = 2
|
||
|
N_sop = 18
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = -2.181359746447208E-019
|
||
|
E = -153.784638481561
|
||
|
Variance = 2.29104547716558
|
||
|
PT norm = 0.525384302933188
|
||
|
PT2 = -0.720598174764976
|
||
|
rPT2 = -0.564719425273207
|
||
|
E+PT2 = -154.505236656326 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.349357906834 +/- 0.000000000000000E+000
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = -3.282225448131297E-018
|
||
|
E = -153.589811807339
|
||
|
Variance = 2.35699215471206
|
||
|
PT norm = 0.584442183432638
|
||
|
PT2 = -0.788137238753141
|
||
|
rPT2 = -0.587472642264630
|
||
|
E+PT2 = -154.377949046092 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.177284449604 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.194826674222099 5.30150590856444
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.127287610233935 3.46367364959981
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.172073457230681 4.68235909614521
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.338526208309
|
||
|
Vee = 149.783740737048
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.931575353084
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -555.234696333740
|
||
|
Vee = 148.974389452334
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.831923437452
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5809 -154.45813515
|
||
|
-0.6018 -154.48923439
|
||
|
-0.6100 -154.82796858
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.5878 -161.10845078 -6.65031563 -180.96437640
|
||
|
-0.6045 -154.88142081 -0.39218642 -10.67194028
|
||
|
0.0000 98.70181471 253.52978329 6898.89949346
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.026627 GB ] [ VIRT MEM : 30.833755 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 579.149702 s ] [ CPU TIME: 33558.656746 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.8017165319182
|
||
|
* S^2 of state 1 0.2691477358064374E-17
|
||
|
* Energy of state 2 -153.6260305186090
|
||
|
* S^2 of state 2 0.4747764799366978E-18
|
||
|
* Saved determinants 99
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 47
|
||
|
* Number of unique alpha determinants 47
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8940538 1.118501
|
||
|
# Total weight 0.8940538 1.206797
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 579.483457 s ] [ CPU TIME: 33574.739031 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 99
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 579.483736 s ] [ CPU TIME: 33574.758743 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 99
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.8017165319182
|
||
|
* PT2 Energy denominator -153.6260305186090
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 579.488992 s ] [ CPU TIME: 33575.114337 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 99
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 579.489266 s ] [ CPU TIME: 33575.133566 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 99
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 99
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.8415397901088000E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.4139035140 0.959E-01 2.1542767222 0.2100382051 13.0933
|
||
|
70 -154.4862265037 0.525E-02 2.2529760131 0.2494006547 15.9491
|
||
|
95 -154.4929621704 0.00 2.2524915291 0.2539675202 16.4827
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.041542 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 596.006392 s ] [ CPU TIME: 34508.195522 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 99
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.041542 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 596.006674 s ] [ CPU TIME: 34508.213083 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 99
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 99
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.8415397901088000E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2701550622 0.972E-01 2.1865543921 0.2344559009 13.2556
|
||
|
71 -154.3381646028 0.665E-02 2.2705384486 0.2751868858 15.7140
|
||
|
96 -154.3497365623 0.00 2.2870772207 0.2814939672 16.5710
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 140
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8940538 1.118501
|
||
|
# Total weight 0.8940538 1.206797
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.041546 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 612.630121 s ] [ CPU TIME: 35433.245452 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 99
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.041546 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 612.630408 s ] [ CPU TIME: 35433.263794 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 99
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8596930 1.163206
|
||
|
# Total weight 0.8596930 1.255031
|
||
|
* Correlation ratio 0.1597441052951615
|
||
|
|
||
|
Summary at N_det = 99
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -153.80171653 -153.62603052
|
||
|
# Excit. (au) 0.00000000 0.17568601
|
||
|
# Excit. (eV) 0.00000000 4.78066179
|
||
|
# PT2 -0.69124564 0.00000000 -0.72370604 0.00000000
|
||
|
# rPT2 -0.55124684 0.00000000 -0.56473621 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.49296217 0.00000000 -154.34973656 0.00000000
|
||
|
# E+rPT2 -154.35296338 0.00000000 -154.19076673 0.00000000
|
||
|
# Excit. (au) 0.00000000 0.00000000 0.14322561 0.00000000
|
||
|
# Excit. (eV) 0.00000000 0.00000000 3.89736883 0.00000000
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 99
|
||
|
N_states = 2
|
||
|
N_sop = 32
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 2.691477358064374E-018
|
||
|
E = -153.801716531918
|
||
|
Variance = 2.25249152906893
|
||
|
PT norm = 0.503951902633058
|
||
|
PT2 = -0.691245638454243
|
||
|
rPT2 = -0.551246844385507
|
||
|
E+PT2 = -154.492962170372 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.352963376304 +/- 0.000000000000000E+000
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 4.747764799366978E-019
|
||
|
E = -153.626030518609
|
||
|
Variance = 2.28707722072667
|
||
|
PT norm = 0.530560050531564
|
||
|
PT2 = -0.723706043665477
|
||
|
rPT2 = -0.564736208033356
|
||
|
E+PT2 = -154.349736562275 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.190766726642 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.175686013309189 4.78066179248646
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.143225608097955 3.89736883114600
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.162196649661325 4.41359736782560
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.333743986295
|
||
|
Vee = 149.751481911538
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.941973906223
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -555.267720042244
|
||
|
Vee = 148.952132135005
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.850985752014
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5647 -154.50048549
|
||
|
-0.5809 -154.47713095
|
||
|
-0.6018 -154.48883121
|
||
|
-0.6100 -154.72615940
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.5875 -154.52564466 -0.02515916 -0.68461592
|
||
|
-0.5878 -154.57694399 -0.09981304 -2.71605213
|
||
|
-0.6045 -154.69134282 -0.20251160 -5.51062358
|
||
|
0.0000 98.24931364 252.97547304 6883.81593752
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 612.724697 s ] [ CPU TIME: 35439.297665 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.8197101969409
|
||
|
* S^2 of state 1 -0.2202755206819419E-17
|
||
|
* Energy of state 2 -153.6684202963517
|
||
|
* S^2 of state 2 -0.1810335100306483E-17
|
||
|
* Saved determinants 237
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 107
|
||
|
* Number of unique alpha determinants 107
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8596930 1.163206
|
||
|
# Total weight 0.8596930 1.224252
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 612.815918 s ] [ CPU TIME: 35445.131057 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 237
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 612.816202 s ] [ CPU TIME: 35445.151095 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 237
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.8197101969409
|
||
|
* PT2 Energy denominator -153.6684202963517
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 612.822539 s ] [ CPU TIME: 35445.573997 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 237
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 612.822821 s ] [ CPU TIME: 35445.593414 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 237
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 237
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.8748200159519910E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3863153299 0.112 2.1202986206 0.1856386612 19.6453
|
||
|
73 -154.4713583773 0.647E-02 2.2050228845 0.2295751270 20.8143
|
||
|
97 -154.4742264196 0.488E-02 2.1963608154 0.2323988102 22.3193
|
||
|
133 -154.4778974281 0.382E-02 2.1976234597 0.2347242915 23.8293
|
||
|
138 -154.4780804940 0.368E-02 2.1966231057 0.2349512198 26.7474
|
||
|
140 -154.4781500591 0.363E-02 2.1962429712 0.2350374526 29.2583
|
||
|
151 -154.4784034572 0.336E-02 2.1960293037 0.2351958979 30.3445
|
||
|
184 -154.4812918002 0.305E-02 2.2010453254 0.2365750694 31.5045
|
||
|
205 -154.4817476518 0.291E-02 2.2068238979 0.2361885046 32.7358
|
||
|
210 -154.4814706900 0.285E-02 2.2094234992 0.2357237549 34.7105
|
||
|
212 -154.4814846462 0.282E-02 2.2090517085 0.2357734130 36.1482
|
||
|
232 -154.4810363994 0.00 2.2084884863 0.2352514095 37.0470
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.058060 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 649.901244 s ] [ CPU TIME: 37817.308349 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 237
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.058060 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 649.901515 s ] [ CPU TIME: 37817.324784 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 237
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 237
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.8748200159519910E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2474360897 0.714E-01 2.0774976069 0.1932224850 19.9539
|
||
|
83 -154.3093397249 0.561E-02 2.1516020352 0.2284157831 21.0028
|
||
|
118 -154.3100621878 0.400E-02 2.1416307806 0.2300076007 22.9158
|
||
|
137 -154.3109527403 0.359E-02 2.1440003484 0.2303193592 26.0108
|
||
|
139 -154.3109290585 0.353E-02 2.1435823140 0.2303456371 29.7409
|
||
|
155 -154.3127848498 0.342E-02 2.1499492880 0.2309903689 30.9484
|
||
|
201 -154.3169430422 0.394E-02 2.1644805474 0.2323058769 32.2102
|
||
|
209 -154.3180325276 0.386E-02 2.1696620569 0.2325498810 34.0443
|
||
|
211 -154.3179498198 0.383E-02 2.1691434304 0.2325460497 36.1138
|
||
|
231 -154.3251803155 0.00 2.1905604765 0.2355342040 36.8197
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 335
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8596930 1.163206
|
||
|
# Total weight 0.8596930 1.224252
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.057076 GB ] [ VIRT MEM : 30.854633 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 686.753694 s ] [ CPU TIME: 40193.885752 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 237
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.057076 GB ] [ VIRT MEM : 30.854633 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 686.753968 s ] [ CPU TIME: 40193.903163 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 237
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8931275 1.119661
|
||
|
# Total weight 0.8931275 1.178421
|
||
|
* Correlation ratio 0.1865673261426344
|
||
|
|
||
|
Summary at N_det = 237
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -153.81971020 -153.66842030
|
||
|
# Excit. (au) 0.00000000 0.15128990
|
||
|
# Excit. (eV) 0.00000000 4.11680949
|
||
|
# PT2 -0.66132620 0.00000000 -0.65676002 0.00000000
|
||
|
# rPT2 -0.53537782 0.00000000 -0.53155956 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.48103640 0.00000000 -154.32518032 0.00000000
|
||
|
# E+rPT2 -154.35508801 0.00000000 -154.19997986 0.00000000
|
||
|
# Excit. (au) 0.00000000 0.00000000 0.15585608 0.00000000
|
||
|
# Excit. (eV) 0.00000000 0.00000000 4.24106172 0.00000000
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 237
|
||
|
N_states = 2
|
||
|
N_sop = 74
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = -2.202755206819419E-018
|
||
|
E = -153.819710196941
|
||
|
Variance = 2.20848848629267
|
||
|
PT norm = 0.485027225476555
|
||
|
PT2 = -0.661326202501810
|
||
|
rPT2 = -0.535377816564809
|
||
|
E+PT2 = -154.481036399443 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.355088013506 +/- 0.000000000000000E+000
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = -1.810335100306483E-018
|
||
|
E = -153.668420296352
|
||
|
Variance = 2.19056047651363
|
||
|
PT norm = 0.485318662340783
|
||
|
PT2 = -0.656760019161219
|
||
|
rPT2 = -0.531559561059778
|
||
|
E+PT2 = -154.325180315513 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.199979857411 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.151289900589290 4.11680949275924
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.155856083929882 4.24106171877700
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.155108156094343 4.22070955778508
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.321128726884
|
||
|
Vee = 149.713209147763
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.949637745565
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -555.135119556290
|
||
|
Vee = 148.805888054917
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.822239568406
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5512 -154.42676749
|
||
|
-0.5647 -154.45897333
|
||
|
-0.5809 -154.46269708
|
||
|
-0.6018 -154.47638482
|
||
|
-0.6100 -154.64962218
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.5647 -154.34759356 0.07917393 2.15443321
|
||
|
-0.5875 -154.41190662 0.04706671 1.28075087
|
||
|
-0.5878 -154.44155727 0.02113982 0.57524391
|
||
|
-0.6045 -154.51184512 -0.03546030 -0.96492422
|
||
|
0.0000 96.42826777 251.07788995 6832.18005135
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
Diagonalization of H using Lapack
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 687.228938 s ] [ CPU TIME: 40224.206337 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.8531514614266
|
||
|
* S^2 of state 1 -0.9298782124536321E-18
|
||
|
* Energy of state 2 -153.7077055917102
|
||
|
* S^2 of state 2 -0.1711948798200413E-17
|
||
|
* Saved determinants 576
|
||
|
--------------------------------------------------------------------------------
|
||
|
* Number of unique beta determinants 237
|
||
|
* Number of unique alpha determinants 237
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8931275 1.119661
|
||
|
# Total weight 0.8931275 1.178493
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 687.332481 s ] [ CPU TIME: 40230.740267 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 575
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 687.332777 s ] [ CPU TIME: 40230.762108 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 575
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.8531514614266
|
||
|
* PT2 Energy denominator -153.7077055917102
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 687.339162 s ] [ CPU TIME: 40231.207206 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 573
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 687.339475 s ] [ CPU TIME: 40231.229314 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 573
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 573
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.9565720599144698E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3646386484 0.108 1.9643755052 0.1604487039 29.6561
|
||
|
146 -154.4586923972 0.428E-02 2.1086314250 0.2046597920 30.9072
|
||
|
153 -154.4583734894 0.410E-02 2.1062987899 0.2046367848 32.1702
|
||
|
164 -154.4593287670 0.394E-02 2.1074895454 0.2051034468 33.2582
|
||
|
179 -154.4605289186 0.373E-02 2.1121002865 0.2054170864 34.5562
|
||
|
189 -154.4601702348 0.354E-02 2.1093016034 0.2054219407 36.0331
|
||
|
201 -154.4591789738 0.336E-02 2.1106740383 0.2046110494 38.2642
|
||
|
208 -154.4597380119 0.327E-02 2.1150840299 0.2045066799 39.7211
|
||
|
219 -154.4596748918 0.311E-02 2.1124599837 0.2047154597 41.3025
|
||
|
229 -154.4590196635 0.313E-02 2.1140667006 0.2042004910 43.6375
|
||
|
256 -154.4589594159 0.281E-02 2.1102599396 0.2044742163 46.0391
|
||
|
267 -154.4622742777 0.320E-02 2.1231202266 0.2053780505 48.6950
|
||
|
279 -154.4614666182 0.319E-02 2.1231245129 0.2049090320 50.2096
|
||
|
293 -154.4616143843 0.305E-02 2.1219960107 0.2050967014 51.9261
|
||
|
307 -154.4608558983 0.316E-02 2.1229062936 0.2045084709 53.0220
|
||
|
323 -154.4607382736 0.300E-02 2.1199309554 0.2047142827 55.4521
|
||
|
332 -154.4607576476 0.295E-02 2.1206241685 0.2046176355 56.5562
|
||
|
344 -154.4616562919 0.296E-02 2.1230997690 0.2049531560 58.9954
|
||
|
355 -154.4611851148 0.289E-02 2.1215932095 0.2047956713 60.8502
|
||
|
362 -154.4610021261 0.284E-02 2.1203566745 0.2047833198 62.0014
|
||
|
378 -154.4601415768 0.287E-02 2.1206625469 0.2042517842 63.4281
|
||
|
392 -154.4600822830 0.276E-02 2.1185975150 0.2044093382 64.5491
|
||
|
398 -154.4604258066 0.275E-02 2.1203823975 0.2044587371 65.5692
|
||
|
402 -154.4605857113 0.273E-02 2.1218539546 0.2044271976 66.9731
|
||
|
417 -154.4612359562 0.275E-02 2.1254975940 0.2045269189 68.5951
|
||
|
420 -154.4612162804 0.273E-02 2.1250500516 0.2045564644 69.8492
|
||
|
434 -154.4612350307 0.264E-02 2.1240684678 0.2046454465 71.1512
|
||
|
444 -154.4611730108 0.258E-02 2.1226894855 0.2047359386 72.4764
|
||
|
459 -154.4611171653 0.250E-02 2.1223468019 0.2047367224 73.6353
|
||
|
464 -154.4611888195 0.247E-02 2.1226644408 0.2047383505 74.8362
|
||
|
479 -154.4622540892 0.253E-02 2.1247809480 0.2052294700 76.4041
|
||
|
486 -154.4621385735 0.249E-02 2.1247284836 0.2051557940 77.4291
|
||
|
495 -154.4620720785 0.245E-02 2.1236032685 0.2052195668 80.5681
|
||
|
523 -154.4625507583 0.247E-02 2.1252715848 0.2053811453 82.2070
|
||
|
538 -154.4634308970 0.247E-02 2.1301570879 0.2054850640 83.5366
|
||
|
557 -154.4641661198 0.248E-02 2.1312267295 0.2058534909 84.9998
|
||
|
566 -154.4635451232 0.00 2.1256618720 0.2058072311 85.4275
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.989414 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 772.790199 s ] [ CPU TIME: 46146.229547 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 574
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.989414 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 772.790552 s ] [ CPU TIME: 46146.251020 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 574
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 574
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.9565725542604923E-01
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.1648822887 0.138 1.7624924941 0.1447472345 31.3221
|
||
|
152 -154.2862821631 0.463E-02 2.0224101789 0.1960058458 32.6355
|
||
|
172 -154.2910853676 0.520E-02 2.0324032331 0.1982386060 34.4527
|
||
|
199 -154.2939296114 0.491E-02 2.0477467590 0.1985596867 36.2715
|
||
|
207 -154.2939552063 0.474E-02 2.0481804047 0.1984912991 38.7895
|
||
|
208 -154.2937996785 0.472E-02 2.0501897454 0.1981919323 39.8635
|
||
|
213 -154.2939205221 0.462E-02 2.0491381835 0.1983932987 40.9077
|
||
|
218 -154.2936980462 0.451E-02 2.0476689136 0.1983801075 42.1375
|
||
|
224 -154.2924138601 0.452E-02 2.0458424722 0.1977778829 43.2765
|
||
|
226 -154.2923413531 0.448E-02 2.0453047336 0.1977782394 44.6293
|
||
|
271 -154.2958515850 0.413E-02 2.0571854975 0.1987759317 45.7885
|
||
|
275 -154.2948230910 0.417E-02 2.0560853266 0.1982723686 48.5386
|
||
|
279 -154.2950909874 0.413E-02 2.0578825988 0.1982530623 50.7134
|
||
|
280 -154.2950521645 0.411E-02 2.0576225824 0.1982515091 51.7294
|
||
|
305 -154.2962270138 0.434E-02 2.0655609310 0.1982209147 53.9594
|
||
|
313 -154.2966742820 0.430E-02 2.0659360970 0.1984879593 56.0016
|
||
|
342 -154.2977310459 0.407E-02 2.0681773166 0.1989407645 57.7616
|
||
|
349 -154.2983106981 0.404E-02 2.0697345039 0.1991504567 60.1415
|
||
|
350 -154.2982704406 0.403E-02 2.0694926282 0.1991466502 61.4495
|
||
|
360 -154.2982152762 0.393E-02 2.0695875471 0.1990923489 63.1225
|
||
|
389 -154.2966631215 0.371E-02 2.0658548965 0.1984913626 64.5252
|
||
|
404 -154.2968032754 0.360E-02 2.0669750398 0.1984481202 65.6505
|
||
|
411 -154.2961306122 0.357E-02 2.0661554391 0.1981325465 66.9066
|
||
|
419 -154.2968385164 0.356E-02 2.0691125220 0.1983056012 68.1625
|
||
|
421 -154.2967785736 0.354E-02 2.0687133082 0.1983032856 69.8557
|
||
|
425 -154.2966603807 0.351E-02 2.0679261525 0.1982987197 71.0425
|
||
|
432 -154.2971870556 0.350E-02 2.0694108047 0.1984991146 72.1925
|
||
|
442 -154.2968936962 0.342E-02 2.0675028230 0.1984837084 73.6235
|
||
|
469 -154.2967560713 0.323E-02 2.0663648611 0.1985352877 75.4015
|
||
|
474 -154.2970839822 0.323E-02 2.0670523801 0.1986757091 76.8735
|
||
|
492 -154.2977682808 0.319E-02 2.0682492029 0.1989896041 78.1105
|
||
|
493 -154.2977408007 0.318E-02 2.0680804987 0.1989872279 79.3116
|
||
|
498 -154.2980279687 0.318E-02 2.0686539623 0.1991165174 80.7816
|
||
|
508 -154.2982828280 0.313E-02 2.0701811995 0.1991216734 81.8535
|
||
|
525 -154.2983554641 0.306E-02 2.0702808297 0.1991489116 83.0019
|
||
|
546 -154.2983165583 0.302E-02 2.0717059401 0.1989899978 84.5594
|
||
|
564 -154.2991531935 0.299E-02 2.0734768024 0.1993451833 85.7608
|
||
|
567 -154.3047546143 0.00 2.0873668874 0.2017283313 86.5244
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 814
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8931275 1.119661
|
||
|
# Total weight 0.8931275 1.178493
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.989418 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 859.337478 s ] [ CPU TIME: 52099.049969 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 575
|
||
|
|
||
|
.. >>>>> [ RES MEM : 23.989418 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 859.337757 s ] [ CPU TIME: 52099.067920 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 575
|
||
|
* Number of comb teeth 1
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.003403 0.9966089
|
||
|
# Total weight 1.003403 1.048975
|
||
|
* Correlation ratio 0.2358448009463392
|
||
|
|
||
|
Summary at N_det = 576
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -153.85315146 -153.70770559
|
||
|
# Excit. (au) 0.00000000 0.14544587
|
||
|
# Excit. (eV) 0.00000000 3.95778525
|
||
|
# PT2 -0.61039366 0.00000000 -0.59704902 0.00000000
|
||
|
# rPT2 -0.50621164 0.00000000 -0.49682529 0.00000000
|
||
|
#
|
||
|
# E+PT2 -154.46354512 0.00000000 -154.30475461 0.00000000
|
||
|
# E+rPT2 -154.35936311 0.00000000 -154.20453088 0.00000000
|
||
|
# Excit. (au) 0.00000000 0.00000000 0.15879051 0.00000000
|
||
|
# Excit. (eV) 0.00000000 0.00000000 4.32091152 0.00000000
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 576
|
||
|
N_states = 2
|
||
|
N_sop = 162
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = -9.298782124536321E-019
|
||
|
E = -153.853151461427
|
||
|
Variance = 2.12566187200754
|
||
|
PT norm = 0.453659818728569
|
||
|
PT2 = -0.610393661793634
|
||
|
rPT2 = -0.506211644810093
|
||
|
E+PT2 = -154.463545123220 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.359363106237 +/- 0.000000000000000E+000
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = -1.711948798200413E-018
|
||
|
E = -153.707705591710
|
||
|
Variance = 2.08736688744531
|
||
|
PT norm = 0.449141771916855
|
||
|
PT2 = -0.597049022545582
|
||
|
rPT2 = -0.496825286551530
|
||
|
E+PT2 = -154.304754614256 +/- 0.000000000000000E+000
|
||
|
E+rPT2 = -154.204530878262 +/- 0.000000000000000E+000
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.145445869716411 3.95778525069328
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.158790508964463 4.32091152230717
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.154832227974964 4.21320116828417
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.343707884708
|
||
|
Vee = 149.667366835750
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.984617950915
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -555.081911110111
|
||
|
Vee = 148.701754595776
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.833879286009
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5354 -154.43356214
|
||
|
-0.5512 -154.43154901
|
||
|
-0.5647 -154.44286007
|
||
|
-0.5809 -154.44888961
|
||
|
-0.6018 -154.46080993
|
||
|
-0.6100 -154.57398253
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.5316 -154.26962688 0.16393526 4.46090747
|
||
|
-0.5647 -154.30575927 0.12578974 3.42291451
|
||
|
-0.5875 -154.35117044 0.09168962 2.49500274
|
||
|
-0.5878 -154.37347278 0.07541683 2.05219722
|
||
|
-0.6045 -154.42007588 0.04073405 1.10843049
|
||
|
0.0000 92.37982953 246.95381207 6719.95813228
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 471
|
||
|
* Number of unique beta determinants 471
|
||
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 859.426812 s ] [ CPU TIME: 52104.718459 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 859.427724 s ] [ CPU TIME: 52104.783048 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 859.428495 s ] [ CPU TIME: 52104.836967 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 859.428785 s ] [ CPU TIME: 52104.858049 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 1394
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.4124313592910767E-02
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -153.8531517234 0.000000 0.267E-01 -153.7077102141 0.000004 0.283E-01
|
||
|
2 -153.9040366588 0.000011 0.285E-02 -153.7604051488 0.000020 0.485E-02
|
||
|
3 -153.9050316995 0.000003 0.933E-04 -153.7615381960 0.000005 0.427E-03
|
||
|
4 -153.9051213662 0.000000 0.224E-05 -153.7617569317 0.000001 0.336E-04
|
||
|
5 -153.9051245605 0.000000 0.932E-07 -153.7617859563 0.000001 0.271E-05
|
||
|
6 -153.9051247034 0.000000 0.404E-08 -153.7617888223 0.000000 0.116E-06
|
||
|
7 -153.9051247089 0.000000 0.145E-09 -153.7617889666 0.000000 0.443E-08
|
||
|
8 -153.9051247091 0.000000 0.496E-11 -153.7617889723 0.000000 0.160E-09
|
||
|
9 -153.9051247091 -0.000000 0.125E-12 -153.7617889725 0.000000 0.957E-11
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.070858 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 859.479747 s ] [ CPU TIME: 52108.495851 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.070858 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 859.480048 s ] [ CPU TIME: 52108.519055 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.9051247091426
|
||
|
* S^2 of state 1 -0.2518932979485248E-11
|
||
|
* Energy of state 2 -153.7617889725304
|
||
|
* S^2 of state 2 0.3912199935871060E-10
|
||
|
* Saved determinants 1394
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.003403 0.9966089
|
||
|
# Total weight 1.003403 1.042227
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.070957 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 859.767922 s ] [ CPU TIME: 52126.010311 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1394
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.070957 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 859.768206 s ] [ CPU TIME: 52126.031269 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1394
|
||
|
* Number of comb teeth 63
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.9051247091426
|
||
|
* PT2 Energy denominator -153.7617889725304
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.071457 GB ] [ VIRT MEM : 30.867001 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 859.779739 s ] [ CPU TIME: 52126.856567 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1390
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.071457 GB ] [ VIRT MEM : 30.867001 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 859.780017 s ] [ CPU TIME: 52126.877156 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1390
|
||
|
* Number of comb teeth 41
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 1390
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.1153856936842203
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.4421693709 0.202E-03 1.9889557245 0.1681404114 64.9450
|
||
|
8 -154.4423677432 0.190E-03 1.9889346168 0.1682311468 66.7624
|
||
|
9 -154.4424272611 0.158E-03 1.9893660879 0.1682373787 69.6189
|
||
|
12 -154.4424476179 0.149E-03 1.9894930337 0.1682406670 71.4808
|
||
|
15 -154.4422699389 0.158E-03 1.9888054170 0.1681922675 73.4684
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 933.305001 s ] [ CPU TIME: 57039.133946 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1392
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 933.305285 s ] [ CPU TIME: 57039.151878 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1392
|
||
|
* Number of comb teeth 49
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 1392
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.1153860309720039
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2815020216 0.495E-03 1.9416169589 0.1621655304 65.7175
|
||
|
7 -154.2818109752 0.194E-03 1.9420185237 0.1622941373 68.2088
|
||
|
8 -154.2818158711 0.158E-03 1.9422565995 0.1622829939 73.4763
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 1971
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.003403 0.9966089
|
||
|
# Total weight 1.003403 1.042227
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1007.054556 s ] [ CPU TIME: 62099.784735 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1394
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1007.061577 s ] [ CPU TIME: 62100.275534 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1394
|
||
|
* Number of comb teeth 63
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.112306 0.8990330
|
||
|
# Total weight 1.112306 0.9401848
|
||
|
* Correlation ratio 0.3116741071396522
|
||
|
|
||
|
Summary at N_det = 1394
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -153.90512471 -153.76178897
|
||
|
# Excit. (au) 0.00000000 0.14333574
|
||
|
# Excit. (eV) 0.00000000 3.90036558
|
||
|
# PT2 -0.53716302 0.00014856 -0.52002690 0.00015751
|
||
|
# rPT2 -0.45982249 0.00012717 -0.44741849 0.00013551
|
||
|
#
|
||
|
# E+PT2 -154.44228773 0.00014856 -154.28181587 0.00015751
|
||
|
# E+rPT2 -154.36494720 0.00012717 -154.20920746 0.00013551
|
||
|
# Excit. (au) 0.00000000 0.00021010 0.16047186 0.00021652
|
||
|
# Excit. (eV) 0.00000000 0.00571717 4.36666346 0.00589172
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 1394
|
||
|
N_states = 2
|
||
|
N_sop = 350
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = -2.518932979485248E-012
|
||
|
E = -153.905124709143
|
||
|
Variance = 1.98888848680262
|
||
|
PT norm = 0.410117654551908
|
||
|
PT2 = -0.537163023085970
|
||
|
rPT2 = -0.459822493407337
|
||
|
E+PT2 = -154.442287732229 +/- 1.485646708888666E-004
|
||
|
E+rPT2 = -154.364947202550 +/- 1.271743855485485E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 3.912199935871060E-011
|
||
|
E = -153.761788972530
|
||
|
Variance = 1.94225659949831
|
||
|
PT norm = 0.402843634611251
|
||
|
PT2 = -0.520026898544063
|
||
|
rPT2 = -0.447418486936809
|
||
|
E+PT2 = -154.281815871074 +/- 1.575056803986033E-004
|
||
|
E+rPT2 = -154.209207459467 +/- 1.355140539945061E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.143335736612244 3.90036558182981
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.160471861154151 4.36666346363451
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.155739743082762 4.23789592184044
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.343723943610
|
||
|
Vee = 149.587513567364
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.012514030488
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -555.148329742714
|
||
|
Vee = 148.650249727801
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.897719405767
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.5062 -154.42029836
|
||
|
-0.5354 -154.42464142
|
||
|
-0.5512 -154.42561692
|
||
|
-0.5647 -154.43126834
|
||
|
-0.5809 -154.43589715
|
||
|
-0.6018 -154.44443279
|
||
|
-0.6100 -154.51041906
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.4968 -154.25155768 0.16874068 4.59166948
|
||
|
-0.5316 -154.25802320 0.16661822 4.53391446
|
||
|
-0.5647 -154.27829824 0.14731868 4.00874707
|
||
|
-0.5875 -154.30786502 0.12340332 3.35797675
|
||
|
-0.5878 -154.32429584 0.11160132 3.03682767
|
||
|
-0.6045 -154.35518073 0.08925205 2.42867295
|
||
|
0.0000 83.34962281 237.86004187 6472.50394437
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 916
|
||
|
* Number of unique beta determinants 916
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.077877 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1007.166334 s ] [ CPU TIME: 62107.566171 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 3367
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.8771661669015884E-02
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -153.9051344331 0.000007 0.376E-01 -153.7618045103 0.000012 0.274E-01
|
||
|
2 -153.9825037885 0.000013 0.350E-02 -153.8175405395 0.000011 0.351E-02
|
||
|
3 -153.9843672677 0.000003 0.206E-03 -153.8186879906 0.000005 0.278E-03
|
||
|
4 -153.9845751495 0.000000 0.661E-05 -153.8188853310 0.000001 0.194E-04
|
||
|
5 -153.9845861907 0.000000 0.284E-06 -153.8189066363 0.000001 0.220E-05
|
||
|
6 -153.9845867125 0.000000 0.130E-07 -153.8189090209 0.000000 0.154E-06
|
||
|
7 -153.9845867354 0.000000 0.569E-09 -153.8189092143 0.000000 0.148E-07
|
||
|
8 -153.9845867364 0.000000 0.220E-10 -153.8189092301 0.000000 0.698E-09
|
||
|
9 -153.9845867364 0.000000 0.103E-11 -153.8189092311 0.000000 0.394E-10
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.080860 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1007.261648 s ] [ CPU TIME: 62114.317231 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.080860 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1007.261965 s ] [ CPU TIME: 62114.339990 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -153.9845867364344
|
||
|
* S^2 of state 1 0.1218925261943335E-11
|
||
|
* Energy of state 2 -153.8189092310751
|
||
|
* S^2 of state 2 0.7855323437594145E-10
|
||
|
* Saved determinants 3367
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.112306 0.8990330
|
||
|
# Total weight 1.112306 0.9300237
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.080917 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1007.496251 s ] [ CPU TIME: 62125.558553 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 3366
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.080917 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1007.496531 s ] [ CPU TIME: 62125.578760 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 3366
|
||
|
* Number of comb teeth 87
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -153.9845867364344
|
||
|
* PT2 Energy denominator -153.8189092310751
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.080875 GB ] [ VIRT MEM : 30.863304 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1007.507937 s ] [ CPU TIME: 62126.374858 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 3358
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.080875 GB ] [ VIRT MEM : 30.863304 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1007.508231 s ] [ CPU TIME: 62126.396244 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 3358
|
||
|
* Number of comb teeth 69
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 3358
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.1629680345207453
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.4175405380 0.467E-03 1.7688863939 0.1202885904 122.5351
|
||
|
11 -154.4176686087 0.243E-03 1.7699472501 0.1202998410 124.2709
|
||
|
12 -154.4176584958 0.221E-03 1.7699285379 0.1202965007 127.0167
|
||
|
13 -154.4176429880 0.210E-03 1.7698820831 0.1202920185 130.5039
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.123589 GB ] [ VIRT MEM : 30.898624 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1143.683827 s ] [ CPU TIME: 71885.972842 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 3359
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.123589 GB ] [ VIRT MEM : 30.898624 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1143.684118 s ] [ CPU TIME: 71885.994397 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 3359
|
||
|
* Number of comb teeth 68
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 3359
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.1629680541530251
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2651493245 0.499E-03 1.7883117597 0.1273763980 120.0415
|
||
|
9 -154.2657406366 0.242E-03 1.7921797796 0.1274454381 122.6362
|
||
|
10 -154.2658120893 0.273E-03 1.7921053070 0.1274831705 123.9333
|
||
|
12 -154.2658965038 0.201E-03 1.7923625974 0.1275126666 129.0367
|
||
|
13 -154.2658787549 0.188E-03 1.7922561424 0.1275093665 140.9905
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 4761
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.112306 0.8990330
|
||
|
# Total weight 1.112306 0.9300237
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.120060 GB ] [ VIRT MEM : 30.894920 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1284.713130 s ] [ CPU TIME: 81993.907996 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 3366
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.120060 GB ] [ VIRT MEM : 30.894920 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1284.713444 s ] [ CPU TIME: 81993.930963 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 3366
|
||
|
* Number of comb teeth 87
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.042604 0.9591371
|
||
|
# Total weight 1.042604 0.9921996
|
||
|
* Correlation ratio 0.4266664409184608
|
||
|
|
||
|
Summary at N_det = 3367
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -153.98458674 -153.81890923
|
||
|
# Excit. (au) 0.00000000 0.16567751
|
||
|
# Excit. (eV) 0.00000000 4.50831631
|
||
|
# PT2 -0.43305625 0.00020956 -0.44696952 0.00018819
|
||
|
# rPT2 -0.38655658 0.00018706 -0.39642201 0.00016690
|
||
|
#
|
||
|
# E+PT2 -154.41764299 0.00020956 -154.26587875 0.00018819
|
||
|
# E+rPT2 -154.37114332 0.00018706 -154.21533124 0.00016690
|
||
|
# Excit. (au) 0.00000000 0.00029636 0.15176423 0.00028165
|
||
|
# Excit. (eV) 0.00000000 0.00806444 4.12971674 0.00766421
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 3367
|
||
|
N_states = 2
|
||
|
N_sop = 754
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.218925261943335E-012
|
||
|
E = -153.984586736434
|
||
|
Variance = 1.76988208312143
|
||
|
PT norm = 0.346831397749823
|
||
|
PT2 = -0.433056251541613
|
||
|
rPT2 = -0.386556580252120
|
||
|
E+PT2 = -154.417642987976 +/- 2.095599927740431E-004
|
||
|
E+rPT2 = -154.371143316686 +/- 1.870583645335256E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 7.855323437594145E-011
|
||
|
E = -153.818909231075
|
||
|
Variance = 1.79225614239688
|
||
|
PT norm = 0.357084536908957
|
||
|
PT2 = -0.446969523784604
|
||
|
rPT2 = -0.396422005053746
|
||
|
E+PT2 = -154.265878754860 +/- 1.881857184741089E-004
|
||
|
E+rPT2 = -154.215331236129 +/- 1.669039070232815E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.165677505359326 4.50831631287506
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.151764233116335 4.12971674329251
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.155812080557695 4.23986432556287
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.250426421377
|
||
|
Vee = 149.411627441306
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.015640607020
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -555.057486442131
|
||
|
Vee = 148.505868257239
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.894137317202
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.4598 -154.40383449
|
||
|
-0.5062 -154.40897501
|
||
|
-0.5354 -154.41288932
|
||
|
-0.5512 -154.41480314
|
||
|
-0.5647 -154.41833455
|
||
|
-0.5809 -154.42169459
|
||
|
-0.6018 -154.42734802
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.4474 -154.26293452 0.14089997 3.83408508
|
||
|
-0.4968 -154.25779154 0.15118347 4.11391339
|
||
|
-0.5316 -154.25934374 0.15354558 4.17818957
|
||
|
-0.5647 -154.27028317 0.14451996 3.93259005
|
||
|
-0.5875 -154.28902973 0.12930482 3.51856477
|
||
|
-0.5878 -154.30073495 0.12095965 3.29148091
|
||
|
-0.6045 -154.32167400 0.10567402 2.87553757
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 1894
|
||
|
* Number of unique beta determinants 1894
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.206928 GB ] [ VIRT MEM : 30.979286 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1284.862402 s ] [ CPU TIME: 82004.335335 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 8131
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.1955277845263481E-01
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -153.9845898070 0.000002 0.321E-01 -153.8189213278 0.000008 0.276E-01
|
||
|
2 -154.0644393360 0.000006 0.274E-02 -153.8841041892 0.000006 0.331E-02
|
||
|
3 -154.0659869683 0.000002 0.155E-03 -153.8854887455 0.000002 0.213E-03
|
||
|
4 -154.0661695103 0.000000 0.550E-05 -153.8857072053 0.000000 0.154E-04
|
||
|
5 -154.0661780294 0.000000 0.347E-06 -153.8857255596 0.000000 0.222E-05
|
||
|
6 -154.0661785712 0.000000 0.151E-07 -153.8857280565 0.000000 0.137E-06
|
||
|
7 -154.0661785989 0.000000 0.541E-09 -153.8857282620 0.000000 0.663E-08
|
||
|
8 -154.0661785999 0.000000 0.205E-10 -153.8857282724 0.000000 0.362E-09
|
||
|
9 -154.0661786000 0.000000 0.884E-12 -153.8857282730 0.000000 0.217E-10
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.217033 GB ] [ VIRT MEM : 30.988400 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1285.022532 s ] [ CPU TIME: 82015.836670 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.213383 GB ] [ VIRT MEM : 30.982929 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1285.023394 s ] [ CPU TIME: 82015.899158 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.0661785999886
|
||
|
* S^2 of state 1 0.1614624494780120E-11
|
||
|
* Energy of state 2 -153.8857282729733
|
||
|
* S^2 of state 2 0.5599938729960060E-10
|
||
|
* Saved determinants 8131
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.042604 0.9591371
|
||
|
# Total weight 1.042604 0.9846345
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.211239 GB ] [ VIRT MEM : 30.981190 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1285.462254 s ] [ CPU TIME: 82033.316270 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 8128
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.211239 GB ] [ VIRT MEM : 30.981190 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1285.462618 s ] [ CPU TIME: 82033.342437 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 8128
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 1
|
||
|
* PT2 Energy denominator -154.0661785999886
|
||
|
* PT2 Energy denominator -153.8857282729733
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.217197 GB ] [ VIRT MEM : 30.986973 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1285.477610 s ] [ CPU TIME: 82034.389915 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 8125
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.217197 GB ] [ VIRT MEM : 30.986973 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1285.477910 s ] [ CPU TIME: 82034.411817 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 8125
|
||
|
* Number of comb teeth 92
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 8125
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.2778597204014659
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.4074291134 0.753E-03 1.5445905160 0.0836388602 281.7136
|
||
|
27 -154.4071136773 0.204E-03 1.5436936858 0.0835538171 291.9138
|
||
|
28 -154.4071315061 0.177E-03 1.5436822312 0.0835614999 305.4380
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.332554 GB ] [ VIRT MEM : 31.054688 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1594.207535 s ] [ CPU TIME: 104155.396055 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 8114
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.332554 GB ] [ VIRT MEM : 31.054688 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1594.207847 s ] [ CPU TIME: 104155.418994 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 8114
|
||
|
* Number of comb teeth 87
|
||
|
* pt2_n_tasks_max 1
|
||
|
* Number of tasks 8114
|
||
|
* Number of fragmented tasks 0
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.2778590276092291
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2557168835 0.337E-03 1.6120692896 0.0951616672 286.0969
|
||
|
28 -154.2554741080 0.214E-03 1.6119613222 0.0950817445 291.0987
|
||
|
29 -154.2555544757 0.200E-03 1.6122824544 0.0951008283 305.2253
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 11498
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.042604 0.9591371
|
||
|
# Total weight 1.042604 0.9846345
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.341141 GB ] [ VIRT MEM : 31.065254 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1899.487978 s ] [ CPU TIME: 126037.543425 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 8128
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.341141 GB ] [ VIRT MEM : 31.065254 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1899.488280 s ] [ CPU TIME: 126037.566078 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 8128
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 1
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8719327 1.146878
|
||
|
# Total weight 0.8719327 1.177366
|
||
|
* Correlation ratio 0.5399184379735911
|
||
|
|
||
|
Summary at N_det = 8131
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -154.06617860 -153.88572827
|
||
|
# Excit. (au) 0.00000000 0.18045033
|
||
|
# Excit. (eV) 0.00000000 4.91030542
|
||
|
# PT2 -0.34095291 0.00017716 -0.36982620 0.00019968
|
||
|
# rPT2 -0.31465949 0.00016350 -0.33770973 0.00018234
|
||
|
#
|
||
|
# E+PT2 -154.40713151 0.00017716 -154.25555448 0.00019968
|
||
|
# E+rPT2 -154.38083809 0.00016350 -154.22343800 0.00018234
|
||
|
# Excit. (au) 0.00000000 0.00025054 0.15157703 0.00026694
|
||
|
# Excit. (eV) 0.00000000 0.00681758 4.12462269 0.00726392
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 8131
|
||
|
N_states = 2
|
||
|
N_sop = 1758
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.614624494780120E-012
|
||
|
E = -154.066178599989
|
||
|
Variance = 1.54368223120623
|
||
|
PT norm = 0.289070060487079
|
||
|
PT2 = -0.340952906092139
|
||
|
rPT2 = -0.314659487378468
|
||
|
E+PT2 = -154.407131506081 +/- 1.771596159479497E-004
|
||
|
E+rPT2 = -154.380838087367 +/- 1.634975181096816E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 5.599938729960060E-011
|
||
|
E = -153.885728272973
|
||
|
Variance = 1.61228245439581
|
||
|
PT norm = 0.308384221818838
|
||
|
PT2 = -0.369826202748593
|
||
|
rPT2 = -0.337709727910541
|
||
|
E+PT2 = -154.255554475722 +/- 1.996838927073040E-004
|
||
|
E+rPT2 = -154.223438000884 +/- 1.823429291194482E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.180450327015308 4.91030542246727
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.151577030358854 4.12462269480636
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.157400086483221 4.28307618467112
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.230029876357
|
||
|
Vee = 149.274497405950
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.050782233802
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -555.133818252948
|
||
|
Vee = 148.456045743533
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.953472599826
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.3866 -154.42326750
|
||
|
-0.4598 -154.41464497
|
||
|
-0.5062 -154.41450507
|
||
|
-0.5354 -154.41566001
|
||
|
-0.5512 -154.41640391
|
||
|
-0.5647 -154.41819798
|
||
|
-0.5809 -154.42004483
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.3964 -154.27006766 0.15319984 4.16878174
|
||
|
-0.4474 -154.26716183 0.14748314 4.01322212
|
||
|
-0.4968 -154.26319701 0.15130805 4.11730346
|
||
|
-0.5316 -154.26288720 0.15277281 4.15716143
|
||
|
-0.5647 -154.26872617 0.14767774 4.01851745
|
||
|
-0.5875 -154.28052108 0.13767690 3.74638064
|
||
|
-0.5878 -154.28866264 0.13138219 3.57509291
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 4021
|
||
|
* Number of unique beta determinants 4021
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.425449 GB ] [ VIRT MEM : 31.146236 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1899.640290 s ] [ CPU TIME: 126048.257428 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 19631
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.4451064020395279E-01
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -154.0661827013 0.000002 0.223E-01 -153.8857296772 0.000001 0.261E-01
|
||
|
2 -154.1339351020 0.000002 0.135E-02 -153.9603738072 0.000003 0.190E-02
|
||
|
3 -154.1350824854 0.000001 0.141E-03 -153.9617299749 0.000001 0.208E-03
|
||
|
4 -154.1352306057 0.000000 0.454E-05 -153.9619267947 0.000000 0.161E-04
|
||
|
5 -154.1352382717 0.000000 0.291E-06 -153.9619456039 0.000000 0.197E-05
|
||
|
6 -154.1352387739 0.000000 0.176E-07 -153.9619484309 0.000000 0.125E-06
|
||
|
7 -154.1352388076 0.000000 0.815E-09 -153.9619486546 0.000000 0.757E-08
|
||
|
8 -154.1352388094 0.000000 0.421E-10 -153.9619486689 0.000000 0.553E-09
|
||
|
9 -154.1352388095 0.000000 0.271E-11 -153.9619486700 0.000000 0.583E-10
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.448124 GB ] [ VIRT MEM : 31.172131 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1900.207601 s ] [ CPU TIME: 126088.997173 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.439392 GB ] [ VIRT MEM : 31.158939 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1900.209221 s ] [ CPU TIME: 126089.114102 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.1352388094559
|
||
|
* S^2 of state 1 0.3116141168167102E-11
|
||
|
* Energy of state 2 -153.9619486699634
|
||
|
* S^2 of state 2 0.4573115929409434E-10
|
||
|
* Saved determinants 19631
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8719327 1.146878
|
||
|
# Total weight 0.8719327 1.175414
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.436817 GB ] [ VIRT MEM : 31.150146 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1900.973895 s ] [ CPU TIME: 126119.274582 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 19617
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.436817 GB ] [ VIRT MEM : 31.150146 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1900.974241 s ] [ CPU TIME: 126119.300085 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 19617
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 2
|
||
|
* PT2 Energy denominator -154.1352388094559
|
||
|
* PT2 Energy denominator -153.9619486699634
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.446888 GB ] [ VIRT MEM : 31.161385 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1901.007025 s ] [ CPU TIME: 126121.621269 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 19593
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.446888 GB ] [ VIRT MEM : 31.161385 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1901.007743 s ] [ CPU TIME: 126121.672723 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 19593
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 2
|
||
|
* Number of tasks 19910
|
||
|
* Number of fragmented tasks 317
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.5552365895733238
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.4015379886 0.710E-03 1.3179092098 0.0588486018 323.8670
|
||
|
14 -154.4006380177 0.387E-03 1.3124466791 0.0586972692 328.2415
|
||
|
15 -154.4007593421 0.353E-03 1.3127825237 0.0587331292 356.8150
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.037159 GB ] [ VIRT MEM : 31.660259 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2270.296813 s ] [ CPU TIME: 152614.356635 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 19594
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.037159 GB ] [ VIRT MEM : 31.660259 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2270.297117 s ] [ CPU TIME: 152614.380264 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 19594
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 2
|
||
|
* Number of tasks 19947
|
||
|
* Number of fragmented tasks 353
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 0.5552366390079260
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2472672998 0.175E-02 1.3674811517 0.0657181606 312.1082
|
||
|
12 -154.2474494417 0.446E-03 1.3700076578 0.0656982507 356.1265
|
||
|
18 -154.2476290254 0.288E-03 1.3701884590 0.0657713004 375.3526
|
||
|
19 -154.2475143595 0.296E-03 1.3695123466 0.0657542794 404.8375
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 27762
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8719327 1.146878
|
||
|
# Total weight 0.8719327 1.175414
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.897575 GB ] [ VIRT MEM : 31.523327 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2675.261809 s ] [ CPU TIME: 181664.474254 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 19617
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.897575 GB ] [ VIRT MEM : 31.523327 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2675.262135 s ] [ CPU TIME: 181664.498507 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 19617
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 2
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.7227071 1.383687
|
||
|
# Total weight 0.7227071 1.418115
|
||
|
* Correlation ratio 0.6361513000968793
|
||
|
|
||
|
Summary at N_det = 19631
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -154.13523881 -153.96194867
|
||
|
# Excit. (au) 0.00000000 0.17329014
|
||
|
# Excit. (eV) 0.00000000 4.71546672
|
||
|
# PT2 -0.26541835 0.00030552 -0.28556569 0.00029561
|
||
|
# rPT2 -0.25069952 0.00028858 -0.26794703 0.00027738
|
||
|
#
|
||
|
# E+PT2 -154.40065716 0.00030552 -154.24751436 0.00029561
|
||
|
# E+rPT2 -154.38593833 0.00028858 -154.22989570 0.00027738
|
||
|
# Excit. (au) 0.00000000 0.00043207 0.15314280 0.00042512
|
||
|
# Excit. (eV) 0.00000000 0.01175715 4.16722956 0.01156817
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 19631
|
||
|
N_states = 2
|
||
|
N_sop = 4083
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.116141168167102E-012
|
||
|
E = -154.135238809456
|
||
|
Variance = 1.31228388237424
|
||
|
PT norm = 0.242303653497826
|
||
|
PT2 = -0.265418353088421
|
||
|
rPT2 = -0.250699518491356
|
||
|
E+PT2 = -154.400657162544 +/- 3.055175811286951E-004
|
||
|
E+rPT2 = -154.385938327947 +/- 2.885750348021026E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 4.573115929409434E-011
|
||
|
E = -153.961948669963
|
||
|
Variance = 1.36951234658672
|
||
|
PT norm = 0.256425972518446
|
||
|
PT2 = -0.285565689504497
|
||
|
rPT2 = -0.267947025903645
|
||
|
E+PT2 = -154.247514359468 +/- 2.956142967160934E-004
|
||
|
E+rPT2 = -154.229895695867 +/- 2.773756600700707E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.173290139492508 4.71546671975822
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.153142803076432 4.16722955727450
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.156042632080215 4.24613795448842
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.228078281394
|
||
|
Vee = 149.174525573992
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.079742261330
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -555.140043238056
|
||
|
Vee = 148.357733544548
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 153.981789386929
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.3147 -154.40592939
|
||
|
-0.3866 -154.41403100
|
||
|
-0.4598 -154.41243332
|
||
|
-0.5062 -154.41279513
|
||
|
-0.5354 -154.41371546
|
||
|
-0.5512 -154.41433842
|
||
|
-0.5647 -154.41559230
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.3377 -154.25469864 0.15123076 4.11520008
|
||
|
-0.3964 -154.26053915 0.15349185 4.17672756
|
||
|
-0.4474 -154.26186145 0.15057187 4.09727091
|
||
|
-0.4968 -154.26099580 0.15179934 4.13067194
|
||
|
-0.5316 -154.26118479 0.15253067 4.15057243
|
||
|
-0.5647 -154.26492397 0.14941445 4.06577579
|
||
|
-0.5875 -154.27268061 0.14291169 3.88882668
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique alpha determinants 9003
|
||
|
* Number of unique beta determinants 9003
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.905659 GB ] [ VIRT MEM : 31.521835 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2675.685745 s ] [ CPU TIME: 181694.431020 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 47394
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.1040652841329575
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -154.1352405786 0.000001 0.143E-01 -153.9619507394 0.000001 0.192E-01
|
||
|
2 -154.1860776230 0.000001 0.535E-03 -154.0279095229 0.000002 0.868E-03
|
||
|
3 -154.1869691388 0.000000 0.945E-04 -154.0291887020 0.000000 0.166E-03
|
||
|
4 -154.1870524587 0.000000 0.543E-05 -154.0293296119 0.000000 0.104E-04
|
||
|
5 -154.1870608098 0.000000 0.395E-06 -154.0293430680 0.000000 0.173E-05
|
||
|
6 -154.1870616298 0.000000 0.317E-07 -154.0293453909 0.000000 0.134E-06
|
||
|
7 -154.1870617180 0.000000 0.420E-08 -154.0293456806 0.000000 0.150E-07
|
||
|
8 -154.1870617295 0.000000 0.498E-09 -154.0293457119 0.000000 0.145E-08
|
||
|
9 -154.1870617307 0.000000 0.485E-10 -154.0293457151 0.000000 0.198E-09
|
||
|
10 -154.1870617308 0.000000 0.463E-11 -154.0293457155 0.000000 0.214E-10
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.955379 GB ] [ VIRT MEM : 31.579422 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2678.600957 s ] [ CPU TIME: 181903.362502 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.932152 GB ] [ VIRT MEM : 31.547188 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2678.604556 s ] [ CPU TIME: 181903.621771 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.1870617308034
|
||
|
* S^2 of state 1 0.2280383670018660E-11
|
||
|
* Energy of state 2 -154.0293457155324
|
||
|
* S^2 of state 2 0.1742916573991626E-11
|
||
|
* Saved determinants 47394
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.7227071 1.383687
|
||
|
# Total weight 0.7227071 1.420929
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.916218 GB ] [ VIRT MEM : 31.525700 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2680.020743 s ] [ CPU TIME: 181954.515108 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 47346
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.916218 GB ] [ VIRT MEM : 31.525700 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2680.021146 s ] [ CPU TIME: 181954.545027 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 47346
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 5
|
||
|
* PT2 Energy denominator -154.1870617308034
|
||
|
* PT2 Energy denominator -154.0293457155324
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.944683 GB ] [ VIRT MEM : 31.552784 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2680.068381 s ] [ CPU TIME: 181957.935109 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 47256
|
||
|
|
||
|
.. >>>>> [ RES MEM : 24.944683 GB ] [ VIRT MEM : 31.552784 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 2680.068772 s ] [ CPU TIME: 181957.964662 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 47256
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 5
|
||
|
* Number of tasks 52443
|
||
|
* Number of fragmented tasks 4140
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 1.224893022775650
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3984740962 0.192E-02 1.1268463480 0.0430364344 321.6586
|
||
|
6 -154.3982161423 0.803E-03 1.1243659214 0.0429952679 338.5915
|
||
|
7 -154.3981248989 0.619E-03 1.1241336176 0.0429623941 402.6455
|
||
|
9 -154.3987387437 0.670E-03 1.1265223379 0.0431157368 418.1407
|
||
|
11 -154.3987717863 0.553E-03 1.1265999635 0.0431296016 426.5735
|
||
|
12 -154.3988310371 0.495E-03 1.1271348986 0.0431372076 432.0698
|
||
|
13 -154.3986645433 0.485E-03 1.1258122624 0.0431195990 542.5495
|
||
|
19 -154.3987642252 0.495E-03 1.1254117124 0.0431653392 555.4355
|
||
|
20 -154.3987685937 0.461E-03 1.1252974427 0.0431708603 660.3095
|
||
|
27 -154.3983964154 0.340E-03 1.1229549735 0.0431080166 680.0615
|
||
|
28 -154.3984208449 0.329E-03 1.1232159072 0.0431078731 690.8325
|
||
|
29 -154.3983536433 0.316E-03 1.1228234027 0.0430972437 701.5539
|
||
|
30 -154.3983206405 0.307E-03 1.1226352011 0.0430904515 717.8622
|
||
|
31 -154.3984402618 0.311E-03 1.1232979229 0.0431138403 752.6514
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.788467 GB ] [ VIRT MEM : 32.155769 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3433.003081 s ] [ CPU TIME: 235983.027625 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 47287
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.788467 GB ] [ VIRT MEM : 32.155769 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 3433.003506 s ] [ CPU TIME: 235983.058351 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 47287
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 5
|
||
|
* Number of tasks 53148
|
||
|
* Number of fragmented tasks 4634
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 1.224894555248320
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2422857246 0.526E-03 1.1105380054 0.0446707349 331.1911
|
||
|
6 -154.2435802195 0.714E-03 1.1176233044 0.0449304559 365.4323
|
||
|
7 -154.2437182654 0.615E-03 1.1190597045 0.0449362712 418.9302
|
||
|
9 -154.2435942432 0.565E-03 1.1186238678 0.0448969953 426.1475
|
||
|
10 -154.2435973318 0.459E-03 1.1189896010 0.0448820596 432.7506
|
||
|
11 -154.2436834185 0.443E-03 1.1189544341 0.0449157482 438.8338
|
||
|
12 -154.2438276766 0.446E-03 1.1197878694 0.0449424840 545.5535
|
||
|
17 -154.2440223712 0.390E-03 1.1208204498 0.0449810803 548.1124
|
||
|
18 -154.2440286248 0.380E-03 1.1205686026 0.0449923028 554.7283
|
||
|
19 -154.2440109207 0.360E-03 1.1205746422 0.0449905736 595.4869
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 67025
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.7227071 1.383687
|
||
|
# Total weight 0.7227071 1.420929
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.200146 GB ] [ VIRT MEM : 32.572880 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4038.204463 s ] [ CPU TIME: 279395.798632 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 47346
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.200146 GB ] [ VIRT MEM : 32.572880 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4038.204863 s ] [ CPU TIME: 279395.828054 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 47346
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 5
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.7396231 1.352040
|
||
|
# Total weight 0.7396231 1.388430
|
||
|
* Correlation ratio 0.7074974301217354
|
||
|
|
||
|
Summary at N_det = 47394
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -154.18706173 -154.02934572
|
||
|
# Excit. (au) 0.00000000 0.15771602
|
||
|
# Excit. (eV) 0.00000000 4.29167305
|
||
|
# PT2 -0.21137853 0.00031109 -0.21466521 0.00035990
|
||
|
# rPT2 -0.20264186 0.00029824 -0.20542310 0.00034440
|
||
|
#
|
||
|
# E+PT2 -154.39844026 0.00031109 -154.24401092 0.00035990
|
||
|
# E+rPT2 -154.38970359 0.00029824 -154.23476882 0.00034440
|
||
|
# Excit. (au) 0.00000000 0.00043995 0.15442934 0.00047572
|
||
|
# Excit. (eV) 0.00000000 0.01197174 4.20223805 0.01294487
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 47394
|
||
|
N_states = 2
|
||
|
N_sop = 9370
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 2.280383670018660E-012
|
||
|
E = -154.187061730803
|
||
|
Variance = 1.12329792293521
|
||
|
PT norm = 0.207638725483588
|
||
|
PT2 = -0.211378530995579
|
||
|
rPT2 = -0.202641862110317
|
||
|
E+PT2 = -154.398440261799 +/- 3.110937630165374E-004
|
||
|
E+rPT2 = -154.389703592914 +/- 2.982356776331988E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 1.742916573991626E-012
|
||
|
E = -154.029345715532
|
||
|
Variance = 1.12057464222896
|
||
|
PT norm = 0.212109814906630
|
||
|
PT2 = -0.214665205184517
|
||
|
rPT2 = -0.205423101999053
|
||
|
E+PT2 = -154.244010920717 +/- 3.598966077918674E-004
|
||
|
E+rPT2 = -154.234768817531 +/- 3.444017744188866E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.157716015270978 4.29167304822517
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.154429341082041 4.20223805323926
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.154934775382230 4.21599162645783
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.201254300089
|
||
|
Vee = 149.073865683012
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.101755249658
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -555.171211562466
|
||
|
Vee = 148.286833304196
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.016460906122
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.2507 -154.40558036
|
||
|
-0.3147 -154.40576239
|
||
|
-0.3866 -154.41069746
|
||
|
-0.4598 -154.41059943
|
||
|
-0.5062 -154.41115757
|
||
|
-0.5354 -154.41197086
|
||
|
-0.5512 -154.41253056
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.2679 -154.25077952 0.15480084 4.21234718
|
||
|
-0.3377 -154.25256071 0.15320168 4.16883171
|
||
|
-0.3964 -154.25620243 0.15449503 4.20402561
|
||
|
-0.4474 -154.25786855 0.15273087 4.15602033
|
||
|
-0.4968 -154.25805757 0.15310000 4.16606470
|
||
|
-0.5316 -154.25855830 0.15341255 4.17456984
|
||
|
-0.5647 -154.26124870 0.15128186 4.11659069
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique beta determinants 20418
|
||
|
* Number of unique alpha determinants 20418
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.253967 GB ] [ VIRT MEM : 32.642067 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4040.103707 s ] [ CPU TIME: 279530.885510 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 114409
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.2450329326093197
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -154.1870597904 0.000002 0.937E-02 -154.0293279055 0.000010 0.112E-01
|
||
|
2 -154.2248450712 0.000001 0.365E-03 -154.0738615148 0.000002 0.559E-03
|
||
|
3 -154.2256481962 0.000000 0.510E-04 -154.0750031857 0.000001 0.874E-04
|
||
|
4 -154.2257145864 0.000000 0.579E-05 -154.0751338648 0.000000 0.176E-04
|
||
|
5 -154.2257234598 0.000000 0.573E-06 -154.0751650703 0.000000 0.272E-05
|
||
|
6 -154.2257244783 0.000000 0.447E-07 -154.0751700775 0.000000 0.265E-06
|
||
|
7 -154.2257245795 0.000000 0.357E-08 -154.0751706304 0.000000 0.318E-07
|
||
|
8 -154.2257245886 0.000000 0.381E-09 -154.0751706959 0.000000 0.446E-08
|
||
|
9 -154.2257245895 0.000000 0.369E-10 -154.0751707055 0.000000 0.713E-09
|
||
|
10 -154.2257245896 0.000000 0.402E-11 -154.0751707072 0.000000 0.125E-09
|
||
|
11 -154.2257245896 0.000000 0.393E-12 -154.0751707075 -0.000000 0.197E-10
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.430542 GB ] [ VIRT MEM : 32.836311 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4055.752317 s ] [ CPU TIME: 280652.476150 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.369263 GB ] [ VIRT MEM : 32.759155 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4055.760823 s ] [ CPU TIME: 280653.088857 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.2257245896493
|
||
|
* S^2 of state 1 0.2070206229825825E-11
|
||
|
* Energy of state 2 -154.0751707074528
|
||
|
* S^2 of state 2 -0.4761159661564267E-11
|
||
|
* Saved determinants 114409
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.7396231 1.352040
|
||
|
# Total weight 0.7396231 1.396436
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.323353 GB ] [ VIRT MEM : 32.710091 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4058.950368 s ] [ CPU TIME: 280736.566679 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 114174
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.323353 GB ] [ VIRT MEM : 32.710091 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4058.950980 s ] [ CPU TIME: 280736.611656 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 114174
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 12
|
||
|
* PT2 Energy denominator -154.2257245896493
|
||
|
* PT2 Energy denominator -154.0751707074528
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.381500 GB ] [ VIRT MEM : 32.763062 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4059.083600 s ] [ CPU TIME: 280746.002623 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 113801
|
||
|
|
||
|
.. >>>>> [ RES MEM : 26.381500 GB ] [ VIRT MEM : 32.763062 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4059.084148 s ] [ CPU TIME: 280746.042370 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 113801
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 12
|
||
|
* Number of tasks 128391
|
||
|
* Number of fragmented tasks 5585
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 2.841304999850690
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3955321060 0.158E-03 0.9482972690 0.0328885503 446.1616
|
||
|
4 -154.3960878827 0.738E-03 0.9528998524 0.0329281740 594.7077
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.275730 GB ] [ VIRT MEM : 34.092525 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4654.414952 s ] [ CPU TIME: 323447.880117 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 113990
|
||
|
|
||
|
.. >>>>> [ RES MEM : 28.275730 GB ] [ VIRT MEM : 34.092525 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 4654.415523 s ] [ CPU TIME: 323447.920991 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 113990
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 12
|
||
|
* Number of tasks 131578
|
||
|
* Number of fragmented tasks 6733
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 2.841314342990517
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2405091158 0.560E-03 0.9158923392 0.0326492195 490.3771
|
||
|
5 -154.2414028323 0.655E-03 0.9204970301 0.0328138694 562.3560
|
||
|
7 -154.2416150100 0.557E-03 0.9214545016 0.0328566077 622.1903
|
||
|
8 -154.2413182059 0.567E-03 0.9200298849 0.0327867733 887.9968
|
||
|
15 -154.2416010953 0.379E-03 0.9216921205 0.0328305066 973.3690
|
||
|
18 -154.2419168668 0.383E-03 0.9236315429 0.0328867731 1029.8319
|
||
|
19 -154.2419851322 0.352E-03 0.9240614664 0.0328939828 1075.2594
|
||
|
20 -154.2420203313 0.336E-03 0.9243752029 0.0328958654 1118.3619
|
||
|
25 -154.2422121334 0.324E-03 0.9253843247 0.0329328840 1123.9979
|
||
|
26 -154.2421933396 0.311E-03 0.9252542160 0.0329315723 1140.3721
|
||
|
27 -154.2421711816 0.300E-03 0.9250415605 0.0329319790 1150.5516
|
||
|
28 -154.2420488360 0.296E-03 0.9241452013 0.0329195838 1206.2862
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 161798
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.7396231 1.352040
|
||
|
# Total weight 0.7396231 1.396436
|
||
|
|
||
|
.. >>>>> [ RES MEM : 29.365993 GB ] [ VIRT MEM : 35.156891 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5861.430146 s ] [ CPU TIME: 410043.308271 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 114174
|
||
|
|
||
|
.. >>>>> [ RES MEM : 29.365993 GB ] [ VIRT MEM : 35.156891 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5861.430737 s ] [ CPU TIME: 410043.350529 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 114174
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 12
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8925284 1.120413
|
||
|
# Total weight 0.8925284 1.157203
|
||
|
* Correlation ratio 0.7617788143109611
|
||
|
|
||
|
Summary at N_det = 114409
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -154.22572459 -154.07517071
|
||
|
# Excit. (au) 0.00000000 0.15055388
|
||
|
# Excit. (eV) 0.00000000 4.09678140
|
||
|
# PT2 -0.17083013 0.00062242 -0.16687813 0.00029612
|
||
|
# rPT2 -0.16536713 0.00060252 -0.16155965 0.00028668
|
||
|
#
|
||
|
# E+PT2 -154.39655472 0.00062242 -154.24204884 0.00029612
|
||
|
# E+rPT2 -154.39109172 0.00060252 -154.23673036 0.00028668
|
||
|
# Excit. (au) 0.00000000 0.00088024 0.15450588 0.00068927
|
||
|
# Excit. (eV) 0.00000000 0.02395251 4.20432090 0.01875602
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 114409
|
||
|
N_states = 2
|
||
|
N_sop = 20702
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 2.070206229825825E-012
|
||
|
E = -154.225724589649
|
||
|
Variance = 0.954524259896487
|
||
|
PT norm = 0.181757005157594
|
||
|
PT2 = -0.170830130421719
|
||
|
rPT2 = -0.165367126695350
|
||
|
E+PT2 = -154.396554720071 +/- 6.224224499499382E-004
|
||
|
E+rPT2 = -154.391091716345 +/- 6.025179041004533E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = -4.761159661564267E-012
|
||
|
E = -154.075170707453
|
||
|
Variance = 0.924145201333743
|
||
|
PT norm = 0.181437547973293
|
||
|
PT2 = -0.166878128498787
|
||
|
rPT2 = -0.161559651993922
|
||
|
E+PT2 = -154.242048835952 +/- 2.961159209958141E-004
|
||
|
E+rPT2 = -154.236730359447 +/- 2.866785814073359E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.150553882196505 4.09678140433785
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.154505884119437 4.20432089618996
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.154361356897937 4.20038810864026
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.200889392621
|
||
|
Vee = 149.010102852260
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.126490314096
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -555.223795171401
|
||
|
Vee = 148.237978935785
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.072073891547
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.2026 -154.39725004
|
||
|
-0.2507 -154.40154099
|
||
|
-0.3147 -154.40336248
|
||
|
-0.3866 -154.40748468
|
||
|
-0.4598 -154.40819340
|
||
|
-0.5062 -154.40896465
|
||
|
-0.5354 -154.40978244
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.2054 -154.24395519 0.15329485 4.17136702
|
||
|
-0.2679 -154.24759212 0.15394886 4.18916361
|
||
|
-0.3377 -154.24985089 0.15351158 4.17726463
|
||
|
-0.3964 -154.25282865 0.15465603 4.20840662
|
||
|
-0.4474 -154.25452032 0.15367309 4.18165937
|
||
|
-0.4968 -154.25512860 0.15383605 4.18609388
|
||
|
-0.5316 -154.25578942 0.15399302 4.19036525
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique beta determinants 45805
|
||
|
* Number of unique alpha determinants 45805
|
||
|
|
||
|
.. >>>>> [ RES MEM : 29.473206 GB ] [ VIRT MEM : 35.328438 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5868.605036 s ] [ CPU TIME: 410557.197600 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 276068
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 0.5752787217497826
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -154.2256172090 0.000048 0.691E-02 -154.0750585235 0.000068 0.653E-02
|
||
|
2 -154.2561977307 0.000003 0.309E-03 -154.1024351397 0.000004 0.518E-03
|
||
|
3 -154.2570007218 0.000001 0.323E-04 -154.1033344870 0.000001 0.112E-03
|
||
|
4 -154.2570746209 0.000000 0.477E-05 -154.1035105846 0.000001 0.337E-04
|
||
|
5 -154.2570849324 0.000000 0.589E-06 -154.1035777083 0.000001 0.540E-05
|
||
|
6 -154.2570861965 0.000000 0.623E-07 -154.1035895109 0.000000 0.792E-06
|
||
|
7 -154.2570863504 0.000000 0.824E-08 -154.1035912676 0.000000 0.113E-06
|
||
|
8 -154.2570863724 0.000000 0.120E-08 -154.1035915479 0.000000 0.174E-07
|
||
|
9 -154.2570863763 0.000000 0.204E-09 -154.1035915999 0.000000 0.295E-08
|
||
|
10 -154.2570863769 0.000000 0.300E-10 -154.1035916082 0.000000 0.416E-09
|
||
|
11 -154.2570863770 0.000000 0.466E-11 -154.1035916093 0.000000 0.691E-10
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 29.844604 GB ] [ VIRT MEM : 35.737415 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5942.154541 s ] [ CPU TIME: 415776.365718 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 29.696598 GB ] [ VIRT MEM : 35.551861 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5942.182146 s ] [ CPU TIME: 415778.349244 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.2570863769616
|
||
|
* S^2 of state 1 0.2253997313266641E-11
|
||
|
* Energy of state 2 -154.1035916093327
|
||
|
* S^2 of state 2 0.7931058266535721E-11
|
||
|
* Saved determinants 276068
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8925284 1.120413
|
||
|
# Total weight 0.8925284 1.167232
|
||
|
|
||
|
.. >>>>> [ RES MEM : 29.533230 GB ] [ VIRT MEM : 35.384686 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5949.136608 s ] [ CPU TIME: 415903.811825 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 275202
|
||
|
|
||
|
.. >>>>> [ RES MEM : 29.533230 GB ] [ VIRT MEM : 35.384686 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5949.137548 s ] [ CPU TIME: 415903.879159 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 275202
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 28
|
||
|
* PT2 Energy denominator -154.2570863769616
|
||
|
* PT2 Energy denominator -154.1035916093327
|
||
|
|
||
|
.. >>>>> [ RES MEM : 29.732574 GB ] [ VIRT MEM : 35.586155 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5949.439509 s ] [ CPU TIME: 415925.549588 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 273632
|
||
|
|
||
|
.. >>>>> [ RES MEM : 29.732574 GB ] [ VIRT MEM : 35.586155 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 5949.440410 s ] [ CPU TIME: 415925.615259 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 273632
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 28
|
||
|
* Number of tasks 310684
|
||
|
* Number of fragmented tasks 6963
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 6.740476908683777
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3943381930 0.613E-03 0.8017951715 0.0253569504 838.7497
|
||
|
6 -154.3944047717 0.455E-03 0.8020738368 0.0253836243 904.7957
|
||
|
7 -154.3947864572 0.487E-03 0.8032620480 0.0254786736 983.0438
|
||
|
8 -154.3949883560 0.468E-03 0.8060098803 0.0254705009 1123.6398
|
||
|
11 -154.3950825726 0.402E-03 0.8053836946 0.0255335745 1179.9877
|
||
|
12 -154.3953181050 0.439E-03 0.8068414193 0.0255723619 1417.1958
|
||
|
19 -154.3944446114 0.478E-03 0.8024357347 0.0254023677 1503.5617
|
||
|
20 -154.3945492227 0.466E-03 0.8034690898 0.0254071568 1619.9927
|
||
|
21 -154.3946079987 0.447E-03 0.8037968334 0.0254168296 1669.7857
|
||
|
26 -154.3947345966 0.396E-03 0.8038559827 0.0254522269 1685.1387
|
||
|
27 -154.3946604169 0.389E-03 0.8034241198 0.0254383573 1781.0407
|
||
|
28 -154.3946299713 0.376E-03 0.8029338441 0.0254417694 1784.7341
|
||
|
30 -154.3943702568 0.350E-03 0.8014489909 0.0253956074 2001.7449
|
||
|
32 -154.3943908059 0.334E-03 0.8016022338 0.0253983938 2081.0645
|
||
|
39 -154.3946162847 0.341E-03 0.8031881791 0.0254335925 2117.3604
|
||
|
41 -154.3946467771 0.322E-03 0.8034863308 0.0254374641 2159.5367
|
||
|
43 -154.3946371750 0.314E-03 0.8031526586 0.0254437552 2207.6214
|
||
|
44 -154.3946241469 0.305E-03 0.8030230804 0.0254443745 2222.4734
|
||
|
45 -154.3946667299 0.301E-03 0.8033061651 0.0254518770 2355.7597
|
||
|
49 -154.3945417514 0.286E-03 0.8025543010 0.0254316508 2392.4748
|
||
|
51 -154.3945126434 0.282E-03 0.8022382209 0.0254292535 2394.6538
|
||
|
52 -154.3945587159 0.270E-03 0.8026348427 0.0254335384 2459.1136
|
||
|
53 -154.3945751609 0.266E-03 0.8027752810 0.0254346595 2460.2468
|
||
|
54 -154.3945591921 0.254E-03 0.8027158177 0.0254303002 2469.1122
|
||
|
60 -154.3944955074 0.232E-03 0.8023260554 0.0254201394 2508.5697
|
||
|
61 -154.3945537741 0.236E-03 0.8027242573 0.0254289581 2515.5366
|
||
|
62 -154.3945631702 0.236E-03 0.8026767602 0.0254344145 2577.9432
|
||
|
63 -154.3945829074 0.233E-03 0.8027730178 0.0254385533 2583.4367
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 35.215939 GB ] [ VIRT MEM : 39.742977 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 8534.379621 s ] [ CPU TIME: 601366.218236 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 274434
|
||
|
|
||
|
.. >>>>> [ RES MEM : 35.215939 GB ] [ VIRT MEM : 39.742977 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 8534.390526 s ] [ CPU TIME: 601366.991225 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 274434
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 28
|
||
|
* Number of tasks 319391
|
||
|
* Number of fragmented tasks 8439
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 6.740516555234790
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2419978831 0.355E-02 0.7981369727 0.0260856098 917.9226
|
||
|
4 -154.2420752440 0.234E-02 0.7977796748 0.0261333765 1155.8126
|
||
|
7 -154.2421760583 0.118E-02 0.7952653735 0.0262467480 1335.0376
|
||
|
12 -154.2418401485 0.611E-03 0.7942633017 0.0261669695 1402.8777
|
||
|
15 -154.2413595058 0.623E-03 0.7922087335 0.0260518364 1453.2506
|
||
|
18 -154.2410215026 0.545E-03 0.7909721042 0.0259718388 1505.9536
|
||
|
19 -154.2410685823 0.517E-03 0.7915884770 0.0259699932 1796.4537
|
||
|
20 -154.2410809130 0.505E-03 0.7913440824 0.0259797893 2342.4936
|
||
|
34 -154.2412201477 0.396E-03 0.7918297851 0.0260236206 2388.9706
|
||
|
37 -154.2411940203 0.385E-03 0.7915671347 0.0260203977 2399.3216
|
||
|
40 -154.2409961660 0.390E-03 0.7905430707 0.0259810451 2404.8029
|
||
|
41 -154.2410891167 0.382E-03 0.7910518989 0.0259985123 2774.9066
|
||
|
50 -154.2409292197 0.320E-03 0.7896502961 0.0259865877 2785.3451
|
||
|
52 -154.2409027913 0.308E-03 0.7895507186 0.0259785944 2827.2159
|
||
|
53 -154.2408303780 0.315E-03 0.7892109932 0.0259632691 2862.2826
|
||
|
54 -154.2407770219 0.314E-03 0.7890038895 0.0259500106 2866.2411
|
||
|
55 -154.2408500584 0.311E-03 0.7894942387 0.0259622030 2967.3066
|
||
|
58 -154.2409940003 0.316E-03 0.7902216473 0.0259915322 3093.4186
|
||
|
59 -154.2410152869 0.311E-03 0.7903493552 0.0259953747 3101.4046
|
||
|
68 -154.2410894672 0.256E-03 0.7904251003 0.0260191806 3112.3276
|
||
|
69 -154.2411046300 0.252E-03 0.7904785997 0.0260230379 3113.5506
|
||
|
71 -154.2411926416 0.244E-03 0.7909906483 0.0260405288 3155.7813
|
||
|
74 -154.2412470724 0.246E-03 0.7912555551 0.0260508112 3232.8646
|
||
|
77 -154.2412162679 0.248E-03 0.7910448590 0.0260465099 3373.6008
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 390419
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8925284 1.120413
|
||
|
# Total weight 0.8925284 1.167232
|
||
|
|
||
|
.. >>>>> [ RES MEM : 36.182545 GB ] [ VIRT MEM : 40.588001 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11909.796738 s ] [ CPU TIME: 843540.664806 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 275202
|
||
|
|
||
|
.. >>>>> [ RES MEM : 36.182545 GB ] [ VIRT MEM : 40.588001 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11909.797681 s ] [ CPU TIME: 843540.732265 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 275202
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 28
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.018786 0.9815605
|
||
|
# Total weight 1.018786 1.022577
|
||
|
* Correlation ratio 0.8068666480361271
|
||
|
|
||
|
Summary at N_det = 276068
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -154.25708638 -154.10359161
|
||
|
# Excit. (au) 0.00000000 0.15349477
|
||
|
# Excit. (eV) 0.00000000 4.17680700
|
||
|
# PT2 -0.13749464 0.00021871 -0.13762466 0.00024753
|
||
|
# rPT2 -0.13408336 0.00021328 -0.13413101 0.00024125
|
||
|
#
|
||
|
# E+PT2 -154.39458101 0.00021871 -154.24121627 0.00024753
|
||
|
# E+rPT2 -154.39116974 0.00021328 -154.23772262 0.00024125
|
||
|
# Excit. (au) 0.00000000 0.00030930 0.15336475 0.00033031
|
||
|
# Excit. (eV) 0.00000000 0.00841654 4.17326896 0.00898831
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 276068
|
||
|
N_states = 2
|
||
|
N_sop = 44155
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 2.253997313266641E-012
|
||
|
E = -154.257086376962
|
||
|
Variance = 0.802662080445587
|
||
|
PT norm = 0.159503814877686
|
||
|
PT2 = -0.137494637859242
|
||
|
rPT2 = -0.134083360473791
|
||
|
E+PT2 = -154.394581014821 +/- 2.187096389965995E-004
|
||
|
E+rPT2 = -154.391169737435 +/- 2.132833965110334E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 7.931058266535721E-012
|
||
|
E = -154.103591609333
|
||
|
Variance = 0.791044858952841
|
||
|
PT norm = 0.161389311474241
|
||
|
PT2 = -0.137624658540989
|
||
|
rPT2 = -0.134131013768584
|
||
|
E+PT2 = -154.241216267874 +/- 2.475347311429370E-004
|
||
|
E+rPT2 = -154.237722623101 +/- 2.412509849842610E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.153494767628899 4.17680700431538
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.153364746947153 4.17326895997281
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.153447114334114 4.17551029160970
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.201711749516
|
||
|
Vee = 148.949413432236
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.156640303703
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -555.281626012270
|
||
|
Vee = 148.218902077912
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.120560688410
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1654 -154.39150414
|
||
|
-0.2026 -154.39431798
|
||
|
-0.2507 -154.39809290
|
||
|
-0.3147 -154.40054427
|
||
|
-0.3866 -154.40431168
|
||
|
-0.4598 -154.40552179
|
||
|
-0.5062 -154.40647571
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.1616 -154.24257497 0.14892917 4.05257062
|
||
|
-0.2054 -154.24337907 0.15093892 4.10725871
|
||
|
-0.2679 -154.24607751 0.15201539 4.13655096
|
||
|
-0.3377 -154.24817000 0.15237427 4.14631675
|
||
|
-0.3964 -154.25069738 0.15361431 4.18005980
|
||
|
-0.4474 -154.25227417 0.15324762 4.17008181
|
||
|
-0.4968 -154.25300510 0.15347060 4.17614947
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique beta determinants 100021
|
||
|
* Number of unique alpha determinants 100021
|
||
|
|
||
|
.. >>>>> [ RES MEM : 36.305210 GB ] [ VIRT MEM : 40.899948 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 11940.554814 s ] [ CPU TIME: 845713.270330 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 665657
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 1.339366622269154
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -154.2568496982 0.000105 0.467E-02 -154.1034529170 0.000073 0.430E-02
|
||
|
2 -154.2780845728 0.000005 0.250E-03 -154.1216828349 0.000003 0.424E-03
|
||
|
3 -154.2787785489 0.000001 0.380E-04 -154.1223053828 0.000001 0.103E-03
|
||
|
4 -154.2788531608 0.000000 0.801E-05 -154.1224507082 0.000000 0.228E-04
|
||
|
5 -154.2788675975 0.000000 0.808E-06 -154.1225033090 0.000001 0.487E-05
|
||
|
6 -154.2788697035 0.000000 0.866E-07 -154.1225155296 0.000001 0.992E-06
|
||
|
7 -154.2788699621 0.000000 0.127E-07 -154.1225177712 0.000000 0.157E-06
|
||
|
8 -154.2788700019 0.000000 0.219E-08 -154.1225181623 0.000000 0.335E-07
|
||
|
9 -154.2788700089 0.000000 0.461E-09 -154.1225182459 0.000000 0.740E-08
|
||
|
10 -154.2788700102 0.000000 0.952E-10 -154.1225182660 0.000000 0.177E-08
|
||
|
11 -154.2788700105 0.000000 0.156E-10 -154.1225182710 0.000000 0.337E-09
|
||
|
12 -154.2788700105 0.000000 0.246E-11 -154.1225182720 0.000000 0.591E-10
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 37.042660 GB ] [ VIRT MEM : 41.695232 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12299.059405 s ] [ CPU TIME: 870918.757281 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 36.358212 GB ] [ VIRT MEM : 40.950592 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12299.150242 s ] [ CPU TIME: 870924.400103 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.2788700105050
|
||
|
* S^2 of state 1 0.1594772844423620E-11
|
||
|
* Energy of state 2 -154.1225182720007
|
||
|
* S^2 of state 2 0.8786881584553573E-10
|
||
|
* Saved determinants 665657
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.018786 0.9815605
|
||
|
# Total weight 1.018786 1.031450
|
||
|
|
||
|
.. >>>>> [ RES MEM : 36.254250 GB ] [ VIRT MEM : 40.840710 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12315.481798 s ] [ CPU TIME: 871167.932745 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 663055
|
||
|
|
||
|
.. >>>>> [ RES MEM : 36.254250 GB ] [ VIRT MEM : 40.840710 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12315.483704 s ] [ CPU TIME: 871168.070244 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 663055
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 67
|
||
|
* PT2 Energy denominator -154.2788700105050
|
||
|
* PT2 Energy denominator -154.1225182720007
|
||
|
|
||
|
.. >>>>> [ RES MEM : 36.716801 GB ] [ VIRT MEM : 41.301243 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12316.188201 s ] [ CPU TIME: 871207.373567 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 658293
|
||
|
|
||
|
.. >>>>> [ RES MEM : 36.716801 GB ] [ VIRT MEM : 41.301243 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12316.190002 s ] [ CPU TIME: 871207.503540 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 658293
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 66
|
||
|
* Number of tasks 738752
|
||
|
* Number of fragmented tasks 8039
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 16.13721171062440
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3941298622 0.817E-03 0.6912889166 0.0207070591 1385.5626
|
||
|
4 -154.3943346845 0.621E-03 0.6951921220 0.0206851967 1473.3601
|
||
|
5 -154.3942156260 0.543E-03 0.6952282709 0.0206485310 1529.9486
|
||
|
6 -154.3933735017 0.990E-03 0.6897182155 0.0205219994 1748.6956
|
||
|
8 -154.3927416778 0.940E-03 0.6869963635 0.0203726564 1862.7390
|
||
|
9 -154.3925072738 0.865E-03 0.6852548556 0.0203454377 2387.3070
|
||
|
15 -154.3926030641 0.747E-03 0.6853483237 0.0203675637 2405.6856
|
||
|
18 -154.3927032644 0.628E-03 0.6856415590 0.0203989694 2620.2698
|
||
|
19 -154.3926133880 0.600E-03 0.6850482173 0.0203830824 2782.3107
|
||
|
27 -154.3926672507 0.424E-03 0.6844949848 0.0204106569 3161.6606
|
||
|
28 -154.3927921065 0.428E-03 0.6852065759 0.0204333175 3186.7307
|
||
|
30 -154.3928051996 0.446E-03 0.6851574951 0.0204386787 3504.0336
|
||
|
38 -154.3928297794 0.367E-03 0.6852866183 0.0204377266 3612.9956
|
||
|
39 -154.3928549456 0.359E-03 0.6853623028 0.0204432645 3704.3936
|
||
|
41 -154.3928478301 0.321E-03 0.6852676414 0.0204447502 4103.6865
|
||
|
44 -154.3928079176 0.316E-03 0.6850969372 0.0204358550 4128.2096
|
||
|
52 -154.3930507693 0.317E-03 0.6863398156 0.0204857640 4238.9747
|
||
|
53 -154.3930045627 0.315E-03 0.6862400610 0.0204736610 4423.1006
|
||
|
60 -154.3931232835 0.284E-03 0.6871743420 0.0204889209 4601.7615
|
||
|
67 -154.3930450613 0.269E-03 0.6864818086 0.0204809053 4604.3276
|
||
|
69 -154.3929815423 0.265E-03 0.6862524620 0.0204677807 4712.6203
|
||
|
75 -154.3930585393 0.259E-03 0.6868740911 0.0204770805 4830.4815
|
||
|
79 -154.3930619886 0.248E-03 0.6868855450 0.0204767621 4920.9218
|
||
|
80 -154.3931347583 0.255E-03 0.6873216718 0.0204897117 5001.1216
|
||
|
81 -154.3930860054 0.257E-03 0.6870679348 0.0204812335 5002.6186
|
||
|
82 -154.3930903319 0.253E-03 0.6870899918 0.0204822476 5044.3816
|
||
|
83 -154.3931243045 0.253E-03 0.6872324096 0.0204903863 5084.6736
|
||
|
84 -154.3931183097 0.250E-03 0.6871785693 0.0204897813 5147.7056
|
||
|
86 -154.3931327610 0.245E-03 0.6873093873 0.0204912333 5305.9657
|
||
|
92 -154.3931041002 0.237E-03 0.6873629411 0.0204802513 5331.2779
|
||
|
94 -154.3930961108 0.233E-03 0.6872807241 0.0204792039 5351.3725
|
||
|
95 -154.3931227745 0.232E-03 0.6874179236 0.0204846894 5386.0246
|
||
|
96 -154.3931276836 0.229E-03 0.6874085292 0.0204863713 5409.9396
|
||
|
98 -154.3931059624 0.220E-03 0.6872228483 0.0204838473 5456.5846
|
||
|
99 -154.3931160435 0.218E-03 0.6872955381 0.0204849975 5459.2366
|
||
|
103 -154.3931257463 0.214E-03 0.6872439215 0.0204895637 5506.5838
|
||
|
104 -154.3931110843 0.212E-03 0.6870884267 0.0204888548 5606.3656
|
||
|
106 -154.3931493592 0.210E-03 0.6872715919 0.0204965482 5636.2417
|
||
|
108 -154.3931533901 0.203E-03 0.6872278760 0.0204989101 5669.1013
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.108261 GB ] [ VIRT MEM : 44.656055 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 17989.091200 s ] [ CPU TIME: 1276553.731020 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 659947
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.108261 GB ] [ VIRT MEM : 44.656055 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 17989.092990 s ] [ CPU TIME: 1276553.858270 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 659947
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 66
|
||
|
* Number of tasks 757419
|
||
|
* Number of fragmented tasks 9790
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 16.13729347545653
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2426614118 0.435E-02 0.7161623753 0.0218301890 1662.3769
|
||
|
4 -154.2430509164 0.278E-02 0.7181219675 0.0219108021 1918.4614
|
||
|
6 -154.2440425658 0.180E-02 0.7228700715 0.0221248433 2233.7754
|
||
|
9 -154.2435727993 0.115E-02 0.7191477073 0.0220712723 2327.4595
|
||
|
10 -154.2438108924 0.106E-02 0.7200169801 0.0221240558 2490.1110
|
||
|
15 -154.2435432192 0.823E-03 0.7174004560 0.0221152464 2716.9944
|
||
|
19 -154.2430318669 0.720E-03 0.7141436671 0.0220286441 3117.0775
|
||
|
20 -154.2429079957 0.706E-03 0.7133547534 0.0220091187 3375.3633
|
||
|
24 -154.2425436840 0.652E-03 0.7115036535 0.0219289503 3423.4715
|
||
|
28 -154.2422275751 0.608E-03 0.7094597504 0.0218763835 3718.7295
|
||
|
30 -154.2421228495 0.582E-03 0.7087858848 0.0218607382 3734.8554
|
||
|
32 -154.2420512214 0.549E-03 0.7082148300 0.0218535572 3751.2877
|
||
|
33 -154.2420012669 0.534E-03 0.7077737249 0.0218471357 4017.6198
|
||
|
34 -154.2419255911 0.529E-03 0.7074676990 0.0218307352 4358.7948
|
||
|
43 -154.2419136050 0.483E-03 0.7075047166 0.0218257613 4645.6415
|
||
|
48 -154.2421608847 0.462E-03 0.7088019343 0.0218745479 4782.6224
|
||
|
51 -154.2421800086 0.425E-03 0.7087693229 0.0218837164 4855.7883
|
||
|
53 -154.2420614826 0.401E-03 0.7081911202 0.0218592646 4912.3334
|
||
|
56 -154.2420322804 0.372E-03 0.7081884731 0.0218503108 5249.6074
|
||
|
61 -154.2418571843 0.352E-03 0.7071871512 0.0218177625 5359.5144
|
||
|
75 -154.2419855365 0.300E-03 0.7074907022 0.0218552229 5604.8604
|
||
|
81 -154.2420120316 0.287E-03 0.7080514673 0.0218470166 5699.7060
|
||
|
86 -154.2419878471 0.283E-03 0.7080530776 0.0218390237 5715.2253
|
||
|
87 -154.2419319347 0.279E-03 0.7077365954 0.0218282518 5718.0804
|
||
|
89 -154.2419439166 0.273E-03 0.7078385202 0.0218293569 5838.3438
|
||
|
90 -154.2419338527 0.270E-03 0.7077555802 0.0218279460 5920.5493
|
||
|
93 -154.2419223389 0.267E-03 0.7077845052 0.0218231520 5943.1845
|
||
|
94 -154.2419428391 0.265E-03 0.7078874318 0.0218270636 6006.7675
|
||
|
95 -154.2419175587 0.264E-03 0.7077519753 0.0218221218 6302.2603
|
||
|
101 -154.2419111894 0.253E-03 0.7077226049 0.0218206767 6370.7127
|
||
|
113 -154.2417397982 0.245E-03 0.7067360490 0.0217899124 6622.8844
|
||
|
122 -154.2416981563 0.230E-03 0.7068958161 0.0217715959 6774.8147
|
||
|
123 -154.2416678587 0.230E-03 0.7067281415 0.0217657076 6777.5862
|
||
|
126 -154.2416768213 0.223E-03 0.7067883707 0.0217670725 6902.6996
|
||
|
129 -154.2417291284 0.223E-03 0.7070112471 0.0217784828 6907.5749
|
||
|
134 -154.2416408245 0.218E-03 0.7065445726 0.0217608958 6953.2733
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 941381
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.018786 0.9815605
|
||
|
# Total weight 1.018786 1.031450
|
||
|
|
||
|
.. >>>>> [ RES MEM : 42.376179 GB ] [ VIRT MEM : 46.863472 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 25023.796844 s ] [ CPU TIME: 1779096.822509 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 663055
|
||
|
|
||
|
.. >>>>> [ RES MEM : 42.376179 GB ] [ VIRT MEM : 46.863472 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 25023.798667 s ] [ CPU TIME: 1779096.953975 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 663055
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 67
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.9668578 1.034278
|
||
|
# Total weight 0.9668578 1.086848
|
||
|
* Correlation ratio 0.8385701519868695
|
||
|
|
||
|
Summary at N_det = 665657
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -154.27887001 -154.12251827
|
||
|
# Excit. (au) 0.00000000 0.15635174
|
||
|
# Excit. (eV) 0.00000000 4.25454917
|
||
|
# PT2 -0.11432675 0.00020131 -0.11911404 0.00021687
|
||
|
# rPT2 -0.11202949 0.00019727 -0.11657753 0.00021225
|
||
|
#
|
||
|
# E+PT2 -154.39319676 0.00020131 -154.24163231 0.00021687
|
||
|
# E+rPT2 -154.39089950 0.00019727 -154.23909580 0.00021225
|
||
|
# Excit. (au) 0.00000000 0.00028470 0.15156445 0.00029590
|
||
|
# Excit. (eV) 0.00000000 0.00774698 4.12428036 0.00805199
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 665657
|
||
|
N_states = 2
|
||
|
N_sop = 90549
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 1.594772844423620E-012
|
||
|
E = -154.278870010505
|
||
|
Variance = 0.687512131158033
|
||
|
PT norm = 0.143198569039259
|
||
|
PT2 = -0.114326749406081
|
||
|
rPT2 = -0.112029491675210
|
||
|
E+PT2 = -154.393196759911 +/- 2.013105934665350E-004
|
||
|
E+rPT2 = -154.390899502180 +/- 1.972655006116280E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 8.786881584553573E-011
|
||
|
E = -154.122518272001
|
||
|
Variance = 0.706539211029356
|
||
|
PT norm = 0.147506383757998
|
||
|
PT2 = -0.119114038051294
|
||
|
rPT2 = -0.116577528649066
|
||
|
E+PT2 = -154.241632310052 +/- 2.168726823805738E-004
|
||
|
E+rPT2 = -154.239095800650 +/- 2.122544223757558E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.156351738504327 4.25454917199931
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.151564449859114 4.12428036183798
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.151803701530469 4.13079073396431
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.212453100796
|
||
|
Vee = 148.909523508290
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.185487945385
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -555.348281123331
|
||
|
Vee = 148.227759970672
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.159431244043
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1341 -154.38952676
|
||
|
-0.1654 -154.39061540
|
||
|
-0.2026 -154.39275261
|
||
|
-0.2507 -154.39589802
|
||
|
-0.3147 -154.39837297
|
||
|
-0.3866 -154.40180443
|
||
|
-0.4598 -154.40323638
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.1341 -154.24821545 0.14131131 3.84527803
|
||
|
-0.1616 -154.24487807 0.14573733 3.96571627
|
||
|
-0.2054 -154.24428175 0.14847086 4.04009949
|
||
|
-0.2679 -154.24595621 0.14994181 4.08012616
|
||
|
-0.3377 -154.24762630 0.15074667 4.10202734
|
||
|
-0.3964 -154.24973403 0.15207039 4.13804778
|
||
|
-0.4474 -154.25112456 0.15211182 4.13917504
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique beta determinants 207377
|
||
|
* Number of unique alpha determinants 207377
|
||
|
|
||
|
.. >>>>> [ RES MEM : 42.997742 GB ] [ VIRT MEM : 48.071785 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 25151.668594 s ] [ CPU TIME: 1787896.239089 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 1603692
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 3.073308803141117
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -154.2779188661 0.000513 0.354E-02 -154.1214117499 0.000642 0.367E-02
|
||
|
2 -154.2930358454 0.000031 0.298E-03 -154.1362371538 0.000044 0.505E-03
|
||
|
3 -154.2936008016 0.000004 0.630E-04 -154.1368310209 0.000009 0.815E-04
|
||
|
4 -154.2936942978 0.000001 0.689E-05 -154.1369695087 0.000001 0.122E-04
|
||
|
5 -154.2937121995 0.000000 0.739E-06 -154.1370016390 0.000001 0.434E-05
|
||
|
6 -154.2937145812 0.000000 0.132E-06 -154.1370106371 0.000000 0.980E-06
|
||
|
7 -154.2937149609 0.000000 0.239E-07 -154.1370131158 0.000000 0.183E-06
|
||
|
8 -154.2937150330 0.000000 0.453E-08 -154.1370136070 0.000000 0.407E-07
|
||
|
9 -154.2937150474 0.000000 0.815E-09 -154.1370137156 0.000000 0.811E-08
|
||
|
10 -154.2937150500 0.000000 0.158E-09 -154.1370137385 0.000000 0.169E-08
|
||
|
11 -154.2937150505 0.000000 0.307E-10 -154.1370137434 0.000000 0.444E-09
|
||
|
12 -154.2937150506 0.000000 0.571E-11 -154.1370137446 0.000000 0.110E-09
|
||
|
13 -154.2937150506 -0.000000 0.116E-11 -154.1370137450 0.000000 0.256E-10
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 44.735970 GB ] [ VIRT MEM : 49.879986 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 26802.720802 s ] [ CPU TIME: 1900752.634177 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 43.015606 GB ] [ VIRT MEM : 48.086517 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 26802.960106 s ] [ CPU TIME: 1900759.533359 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.2937150506453
|
||
|
* S^2 of state 1 -0.7154933175807441E-12
|
||
|
* Energy of state 2 -154.1370137449690
|
||
|
* S^2 of state 2 0.4894616868238067E-10
|
||
|
* Saved determinants 1603692
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.9668578 1.034278
|
||
|
# Total weight 0.9668578 1.093389
|
||
|
|
||
|
.. >>>>> [ RES MEM : 42.485260 GB ] [ VIRT MEM : 47.144726 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 26841.799435 s ] [ CPU TIME: 1901275.654403 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1596131
|
||
|
|
||
|
.. >>>>> [ RES MEM : 42.485260 GB ] [ VIRT MEM : 47.144726 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 26841.803354 s ] [ CPU TIME: 1901275.932031 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1596131
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 160
|
||
|
* PT2 Energy denominator -154.2937150506453
|
||
|
* PT2 Energy denominator -154.1370137449690
|
||
|
|
||
|
.. >>>>> [ RES MEM : 43.626930 GB ] [ VIRT MEM : 48.290264 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 26843.628020 s ] [ CPU TIME: 1901349.721838 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1583366
|
||
|
|
||
|
.. >>>>> [ RES MEM : 43.626930 GB ] [ VIRT MEM : 48.290264 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 26843.631883 s ] [ CPU TIME: 1901349.999889 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1583366
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 159
|
||
|
* Number of tasks 1741603
|
||
|
* Number of fragmented tasks 8719
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 38.76225360043347
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3974332276 0.745E-03 0.6365349286 0.0181175454 2555.4344
|
||
|
4 -154.3961244518 0.155E-02 0.6291833967 0.0178767501 3184.9713
|
||
|
5 -154.3951184783 0.163E-02 0.6251174409 0.0176621342 3239.4352
|
||
|
6 -154.3942931923 0.160E-02 0.6198168973 0.0175386439 3466.1364
|
||
|
9 -154.3945967118 0.105E-02 0.6235769050 0.0175366306 3563.9074
|
||
|
10 -154.3943407926 0.951E-03 0.6227548549 0.0174766018 4122.0830
|
||
|
14 -154.3935614381 0.871E-03 0.6173494493 0.0173628354 4250.4033
|
||
|
15 -154.3932491225 0.870E-03 0.6153729798 0.0173101171 4264.2454
|
||
|
17 -154.3931324700 0.770E-03 0.6141397660 0.0173021336 4470.5943
|
||
|
18 -154.3929561104 0.747E-03 0.6130809982 0.0172724420 4638.6696
|
||
|
20 -154.3927530256 0.691E-03 0.6117622068 0.0172409860 4906.2230
|
||
|
21 -154.3927268066 0.658E-03 0.6115476956 0.0172368580 6214.5102
|
||
|
32 -154.3932157448 0.468E-03 0.6150615631 0.0173080851 6226.0751
|
||
|
34 -154.3931825079 0.444E-03 0.6147529585 0.0173067154 6303.6334
|
||
|
37 -154.3933220933 0.407E-03 0.6156931822 0.0173270547 6333.4303
|
||
|
38 -154.3933221954 0.396E-03 0.6155926888 0.0173306008 6901.5884
|
||
|
43 -154.3934705913 0.385E-03 0.6167035152 0.0173522792 7392.8248
|
||
|
44 -154.3934813441 0.383E-03 0.6166498652 0.0173566310 7552.2382
|
||
|
47 -154.3934757611 0.358E-03 0.6168555092 0.0173512145 7636.5057
|
||
|
50 -154.3934755552 0.345E-03 0.6168974566 0.0173489249 7691.1209
|
||
|
53 -154.3934658705 0.336E-03 0.6168786297 0.0173458509 8060.9563
|
||
|
63 -154.3935416260 0.297E-03 0.6173936388 0.0173582599 8080.2873
|
||
|
67 -154.3935348899 0.283E-03 0.6173381533 0.0173584814 8135.5543
|
||
|
68 -154.3935678500 0.280E-03 0.6174664083 0.0173659311 8370.8772
|
||
|
73 -154.3935427298 0.273E-03 0.6174370773 0.0173590671 9031.4125
|
||
|
79 -154.3934510489 0.263E-03 0.6166665682 0.0173488023 9038.6666
|
||
|
81 -154.3933869268 0.264E-03 0.6163049162 0.0173369449 9280.3363
|
||
|
91 -154.3933312851 0.257E-03 0.6158766662 0.0173300251 9406.9363
|
||
|
93 -154.3933677137 0.253E-03 0.6159355518 0.0173396788 9506.3923
|
||
|
98 -154.3933344110 0.244E-03 0.6157835617 0.0173338756 9608.0484
|
||
|
100 -154.3932739245 0.244E-03 0.6153617955 0.0173249237 9671.5463
|
||
|
101 -154.3932759505 0.242E-03 0.6153773071 0.0173250882 9810.4405
|
||
|
103 -154.3932191374 0.241E-03 0.6150235171 0.0173154370 9941.6154
|
||
|
107 -154.3932773174 0.232E-03 0.6155302377 0.0173221578 10060.4804
|
||
|
110 -154.3932563823 0.230E-03 0.6154617708 0.0173164789 10072.0674
|
||
|
111 -154.3932282906 0.230E-03 0.6152390337 0.0173127047 10131.3852
|
||
|
112 -154.3932290433 0.228E-03 0.6152503011 0.0173127375 10353.1153
|
||
|
114 -154.3932207138 0.224E-03 0.6151146594 0.0173126381 10426.1313
|
||
|
118 -154.3931870761 0.218E-03 0.6149557632 0.0173058605 10609.4264
|
||
|
119 -154.3932138713 0.218E-03 0.6151071833 0.0173106869 11093.4463
|
||
|
127 -154.3931843924 0.217E-03 0.6148260778 0.0173089561 11156.3713
|
||
|
134 -154.3931902541 0.211E-03 0.6151023207 0.0173048654 11518.7963
|
||
|
143 -154.3931966543 0.206E-03 0.6153061933 0.0173008451 11724.9903
|
||
|
145 -154.3932090505 0.204E-03 0.6153344853 0.0173039828 11741.9654
|
||
|
149 -154.3932354222 0.200E-03 0.6155739593 0.0173067428 11950.4314
|
||
|
151 -154.3932107892 0.197E-03 0.6153871065 0.0173031735 12028.6746
|
||
|
152 -154.3932014521 0.196E-03 0.6152811389 0.0173029072 12035.5380
|
||
|
153 -154.3932232795 0.196E-03 0.6154218105 0.0173063313 12087.9048
|
||
|
154 -154.3932089866 0.195E-03 0.6152988562 0.0173046665 12115.9960
|
||
|
156 -154.3932249911 0.193E-03 0.6153597351 0.0173084879 12159.0573
|
||
|
157 -154.3932419303 0.193E-03 0.6154345020 0.0173121175 12254.7277
|
||
|
159 -154.3932289181 0.191E-03 0.6153630627 0.0173095011 12267.8418
|
||
|
160 -154.3932209465 0.190E-03 0.6153178739 0.0173079603 12329.0416
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 46.161434 GB ] [ VIRT MEM : 50.907001 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 39182.430367 s ] [ CPU TIME: 2785082.812862 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1585764
|
||
|
|
||
|
.. >>>>> [ RES MEM : 46.161434 GB ] [ VIRT MEM : 50.907001 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 39182.434193 s ] [ CPU TIME: 2785083.085159 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1585764
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 159
|
||
|
* Number of tasks 1779606
|
||
|
* Number of fragmented tasks 10860
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 38.76237214460969
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2399289962 0.200E-02 0.6288655180 0.0181962695 2598.5854
|
||
|
4 -154.2405561129 0.140E-02 0.6316639061 0.0183317430 2942.8508
|
||
|
5 -154.2415015095 0.152E-02 0.6368648579 0.0185099716 3765.6298
|
||
|
6 -154.2423599380 0.152E-02 0.6417366718 0.0186746290 3853.0218
|
||
|
12 -154.2418921574 0.709E-03 0.6382879396 0.0186061858 4274.4728
|
||
|
13 -154.2416597565 0.693E-03 0.6368553073 0.0185643821 4492.9545
|
||
|
15 -154.2416654518 0.623E-03 0.6371108125 0.0185574286 5009.8989
|
||
|
19 -154.2413725656 0.787E-03 0.6348663087 0.0185182125 5432.2943
|
||
|
25 -154.2418300880 0.701E-03 0.6376820851 0.0185927439 5812.2748
|
||
|
27 -154.2418154965 0.653E-03 0.6378784992 0.0185848268 6403.8737
|
||
|
30 -154.2420311819 0.594E-03 0.6390625938 0.0186251627 6808.3578
|
||
|
34 -154.2423524016 0.556E-03 0.6411536133 0.0186742485 7129.3038
|
||
|
41 -154.2420883339 0.448E-03 0.6395949200 0.0186330205 7393.0972
|
||
|
42 -154.2419821750 0.443E-03 0.6390280090 0.0186134502 7679.3732
|
||
|
43 -154.2419833383 0.433E-03 0.6391542066 0.0186110055 7708.3725
|
||
|
44 -154.2419587248 0.414E-03 0.6387458178 0.0186133952 7730.7758
|
||
|
45 -154.2418894686 0.411E-03 0.6384934203 0.0185965626 7737.2996
|
||
|
47 -154.2418069111 0.394E-03 0.6381767768 0.0185758466 7843.2198
|
||
|
49 -154.2419300877 0.392E-03 0.6389023576 0.0185988654 7982.1241
|
||
|
53 -154.2419164590 0.356E-03 0.6390883287 0.0185883421 8287.0689
|
||
|
58 -154.2418511489 0.326E-03 0.6386414666 0.0185794354 8733.0758
|
||
|
60 -154.2419438495 0.322E-03 0.6392638492 0.0185936345 9590.0524
|
||
|
67 -154.2420834810 0.304E-03 0.6401086131 0.0186152163 10003.9971
|
||
|
97 -154.2423140000 0.272E-03 0.6417433736 0.0186463622 10246.0897
|
||
|
104 -154.2423090590 0.265E-03 0.6419535497 0.0186390264 10374.3147
|
||
|
106 -154.2423406799 0.267E-03 0.6421625065 0.0186426632 10541.6805
|
||
|
113 -154.2423110886 0.254E-03 0.6419192658 0.0186388824 10712.2578
|
||
|
115 -154.2423131568 0.253E-03 0.6419521954 0.0186390113 10907.3709
|
||
|
122 -154.2422364112 0.240E-03 0.6414163200 0.0186267470 10959.1128
|
||
|
123 -154.2422241811 0.238E-03 0.6413630544 0.0186239787 11138.5598
|
||
|
125 -154.2421836672 0.236E-03 0.6411097233 0.0186170229 11996.7038
|
||
|
143 -154.2421415678 0.211E-03 0.6407980319 0.0186105173 12574.1860
|
||
|
146 -154.2421207843 0.208E-03 0.6406925982 0.0186060488 12636.8868
|
||
|
147 -154.2421209162 0.206E-03 0.6407301037 0.0186051200 12643.7738
|
||
|
148 -154.2421041709 0.206E-03 0.6406222239 0.0186024348 12656.3093
|
||
|
152 -154.2420289609 0.205E-03 0.6402175832 0.0185886935 12684.7550
|
||
|
153 -154.2420249788 0.203E-03 0.6401989449 0.0185877808 12883.2208
|
||
|
155 -154.2419818383 0.201E-03 0.6399182572 0.0185807161 12946.5427
|
||
|
158 -154.2419387144 0.199E-03 0.6396693559 0.0185729367 13069.7631
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 2267962
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.9668578 1.034278
|
||
|
# Total weight 0.9668578 1.093389
|
||
|
|
||
|
.. >>>>> [ RES MEM : 45.742596 GB ] [ VIRT MEM : 50.041489 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 52268.609759 s ] [ CPU TIME: 3722399.402839 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 1596131
|
||
|
|
||
|
.. >>>>> [ RES MEM : 45.742596 GB ] [ VIRT MEM : 50.041489 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 52268.613650 s ] [ CPU TIME: 3722399.682866 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 1596131
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 160
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8316464 1.202434
|
||
|
# Total weight 0.8316464 1.271155
|
||
|
* Correlation ratio 0.8592248404939639
|
||
|
|
||
|
Summary at N_det = 1603692
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -154.29371505 -154.13701374
|
||
|
# Excit. (au) 0.00000000 0.15670131
|
||
|
# Excit. (eV) 0.00000000 4.26406138
|
||
|
# PT2 -0.09947093 0.00018439 -0.10491566 0.00019041
|
||
|
# rPT2 -0.09777923 0.00018125 -0.10300251 0.00018693
|
||
|
#
|
||
|
# E+PT2 -154.39318598 0.00018439 -154.24192940 0.00019041
|
||
|
# E+rPT2 -154.39149428 0.00018125 -154.24001626 0.00018693
|
||
|
# Excit. (au) 0.00000000 0.00026076 0.15125658 0.00026505
|
||
|
# Excit. (eV) 0.00000000 0.00709576 4.11590269 0.00721247
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 1603692
|
||
|
N_states = 2
|
||
|
N_sop = 178132
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = -7.154933175807441E-013
|
||
|
E = -154.293715050645
|
||
|
Variance = 0.615138102730915
|
||
|
PT norm = 0.131534089177045
|
||
|
PT2 = -9.947092852953163E-002
|
||
|
rPT2 = -9.777922890965592E-002
|
||
|
E+PT2 = -154.393185979175 +/- 1.843880983340572E-004
|
||
|
E+rPT2 = -154.391494279555 +/- 1.812522145087774E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 4.894616868238067E-011
|
||
|
E = -154.137013744969
|
||
|
Variance = 0.639527859769891
|
||
|
PT norm = 0.136285585005889
|
||
|
PT2 = -0.104915657933067
|
||
|
rPT2 = -0.103002513890584
|
||
|
E+PT2 = -154.241929402902 +/- 1.904056565611486E-004
|
||
|
E+rPT2 = -154.240016258860 +/- 1.869335966734108E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.156701305676279 4.26406138296807
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.151256576272743 4.11590269156387
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.151478020695350 4.12192850358144
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.202571780255
|
||
|
Vee = 148.868722988335
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.201562104659
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -555.411888395809
|
||
|
Vee = 148.240543162569
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.195759851655
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.1120 -154.39557539
|
||
|
-0.1341 -154.39200431
|
||
|
-0.1654 -154.39157633
|
||
|
-0.2026 -154.39279471
|
||
|
-0.2507 -154.39518726
|
||
|
-0.3147 -154.39733947
|
||
|
-0.3866 -154.40035478
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.1166 -154.24700038 0.14857501 4.04293356
|
||
|
-0.1341 -154.24765798 0.14434633 3.92786530
|
||
|
-0.1616 -154.24568453 0.14589180 3.96991975
|
||
|
-0.2054 -154.24487251 0.14792220 4.02516971
|
||
|
-0.2679 -154.24599601 0.14919125 4.05970222
|
||
|
-0.3377 -154.24735844 0.14998103 4.08119327
|
||
|
-0.3964 -154.24915787 0.15119691 4.11427905
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique beta determinants 413800
|
||
|
* Number of unique alpha determinants 413800
|
||
|
|
||
|
.. >>>>> [ RES MEM : 46.583389 GB ] [ VIRT MEM : 51.989044 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 52799.700398 s ] [ CPU TIME: 3758320.009321 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 3856878
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 7.003498975187540
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -154.2928944058 0.000335 0.263E-02 -154.1360648616 0.000421 0.311E-02
|
||
|
2 -154.3043008762 0.000018 0.292E-03 -154.1493167999 0.000025 0.361E-03
|
||
|
3 -154.3046974179 0.000003 0.467E-04 -154.1497746635 0.000004 0.650E-04
|
||
|
4 -154.3047767011 0.000001 0.415E-05 -154.1498743364 0.000001 0.799E-05
|
||
|
5 -154.3047903978 0.000000 0.677E-06 -154.1498962907 0.000000 0.321E-05
|
||
|
6 -154.3047925207 0.000000 0.119E-06 -154.1499024693 0.000000 0.767E-06
|
||
|
7 -154.3047929078 0.000000 0.243E-07 -154.1499045461 0.000000 0.163E-06
|
||
|
8 -154.3047929877 0.000000 0.565E-08 -154.1499050657 0.000000 0.431E-07
|
||
|
9 -154.3047930066 0.000000 0.144E-08 -154.1499051953 0.000000 0.984E-08
|
||
|
10 -154.3047930112 0.000000 0.336E-09 -154.1499052252 0.000000 0.212E-08
|
||
|
11 -154.3047930123 0.000000 0.775E-10 -154.1499052317 0.000000 0.488E-09
|
||
|
12 -154.3047930126 0.000000 0.169E-10 -154.1499052333 0.000000 0.128E-09
|
||
|
13 -154.3047930126 0.000000 0.357E-11 -154.1499052337 0.000000 0.339E-10
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 51.045998 GB ] [ VIRT MEM : 56.623421 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 59652.673825 s ] [ CPU TIME: 4222436.957817 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 46.908108 GB ] [ VIRT MEM : 52.311886 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 59653.293904 s ] [ CPU TIME: 4222443.810031 s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.3047930126473
|
||
|
* S^2 of state 1 0.3025951161595718E-11
|
||
|
* Energy of state 2 -154.1499052337361
|
||
|
* S^2 of state 2 0.1844255449479408E-09
|
||
|
* Saved determinants 3856878
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8316464 1.202434
|
||
|
# Total weight 0.8316464 1.277627
|
||
|
|
||
|
.. >>>>> [ RES MEM : 45.672096 GB ] [ VIRT MEM : 50.221710 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 59747.952196 s ] [ CPU TIME: 4223616.972448 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 3835084
|
||
|
|
||
|
.. >>>>> [ RES MEM : 45.672096 GB ] [ VIRT MEM : 50.221710 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 59747.961150 s ] [ CPU TIME: 4223617.607373 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 3835084
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
* PT2 Energy denominator -154.3047930126473
|
||
|
* PT2 Energy denominator -154.1499052337361
|
||
|
|
||
|
.. >>>>> [ RES MEM : 48.473206 GB ] [ VIRT MEM : 53.028885 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 59752.574717 s ] [ CPU TIME: 4223763.492582 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 3797779
|
||
|
|
||
|
.. >>>>> [ RES MEM : 48.473206 GB ] [ VIRT MEM : 53.028885 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 59752.583017 s ] [ CPU TIME: 4223763.500807 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 3797779
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 380
|
||
|
* Number of tasks 4115469
|
||
|
* Number of fragmented tasks 9186
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 93.10776123154909
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3934826657 0.169E-02 0.5596522502 0.0150787249 4310.6005
|
||
|
4 -154.3943673938 0.160E-02 0.5652516101 0.0152117801 4742.7786
|
||
|
5 -154.3937377615 0.129E-02 0.5610992434 0.0151017010 5384.3671
|
||
|
6 -154.3937790550 0.109E-02 0.5615342134 0.0151024622 6270.8286
|
||
|
8 -154.3928614146 0.101E-02 0.5581745667 0.0148987581 6330.3005
|
||
|
9 -154.3931375976 0.944E-03 0.5605014371 0.0149303983 7318.5007
|
||
|
10 -154.3930865066 0.844E-03 0.5609214109 0.0149056945 7748.5884
|
||
|
12 -154.3932850418 0.718E-03 0.5621922931 0.0149429383 8375.8067
|
||
|
19 -154.3933417690 0.537E-03 0.5625911264 0.0149465335 8829.9906
|
||
|
20 -154.3932601291 0.516E-03 0.5623404920 0.0149269100 10320.8145
|
||
|
27 -154.3932100984 0.434E-03 0.5616202078 0.0149227653 10373.1069
|
||
|
30 -154.3931624864 0.385E-03 0.5617415737 0.0149034574 10461.6565
|
||
|
32 -154.3932616513 0.372E-03 0.5624839854 0.0149150468 10795.1395
|
||
|
33 -154.3932289132 0.362E-03 0.5623248993 0.0149079535 11026.0099
|
||
|
34 -154.3931767935 0.364E-03 0.5620417942 0.0148989736 11911.3864
|
||
|
38 -154.3933138306 0.365E-03 0.5628132342 0.0149230451 12144.1425
|
||
|
39 -154.3933773739 0.362E-03 0.5632375915 0.0149334357 12229.4930
|
||
|
42 -154.3935276356 0.368E-03 0.5641626601 0.0149593404 13395.8735
|
||
|
46 -154.3935777699 0.342E-03 0.5641886481 0.0149748925 13577.7795
|
||
|
53 -154.3935047448 0.351E-03 0.5638720076 0.0149599753 13865.1216
|
||
|
56 -154.3935638470 0.334E-03 0.5641820404 0.0149705719 13915.3536
|
||
|
59 -154.3934112501 0.343E-03 0.5632566044 0.0149464777 14002.6166
|
||
|
60 -154.3933896427 0.338E-03 0.5632021758 0.0149410544 14121.4195
|
||
|
63 -154.3934211720 0.325E-03 0.5634943722 0.0149451328 14543.3675
|
||
|
70 -154.3936232512 0.311E-03 0.5646442107 0.0149808456 14586.4185
|
||
|
71 -154.3935712911 0.311E-03 0.5643680008 0.0149711826 14647.5649
|
||
|
73 -154.3935075614 0.307E-03 0.5639425523 0.0149624782 14677.8466
|
||
|
74 -154.3935084417 0.303E-03 0.5639025354 0.0149634709 14856.0135
|
||
|
75 -154.3935628181 0.304E-03 0.5642469948 0.0149720434 14955.1299
|
||
|
76 -154.3936119241 0.304E-03 0.5645067496 0.0149820375 15212.7725
|
||
|
78 -154.3936643769 0.296E-03 0.5647398956 0.0149928432 15689.2912
|
||
|
83 -154.3935154468 0.284E-03 0.5637423044 0.0149698477 15739.3065
|
||
|
84 -154.3935530780 0.283E-03 0.5639118442 0.0149770240 15963.7364
|
||
|
85 -154.3935873666 0.281E-03 0.5640978894 0.0149829443 16036.1076
|
||
|
86 -154.3935464949 0.281E-03 0.5638341925 0.0149762629 16111.5995
|
||
|
89 -154.3935249066 0.272E-03 0.5637569272 0.0149707037 16730.9940
|
||
|
91 -154.3935739868 0.266E-03 0.5640348187 0.0149792190 16787.7756
|
||
|
93 -154.3936186211 0.262E-03 0.5643078227 0.0149863891 16834.4725
|
||
|
98 -154.3936538516 0.251E-03 0.5644547282 0.0149945204 17119.6412
|
||
|
103 -154.3937350473 0.242E-03 0.5651379279 0.0150040615 17287.9395
|
||
|
104 -154.3937016222 0.242E-03 0.5649249543 0.0149984734 17934.4417
|
||
|
111 -154.3936556513 0.237E-03 0.5645529164 0.0149926648 18245.9076
|
||
|
114 -154.3937191367 0.233E-03 0.5649539709 0.0150030527 18564.4515
|
||
|
120 -154.3936696264 0.226E-03 0.5646656583 0.0149936794 18689.1875
|
||
|
124 -154.3937136338 0.216E-03 0.5648158506 0.0150036799 19853.7959
|
||
|
137 -154.3937905508 0.201E-03 0.5652958381 0.0150155425 19977.8304
|
||
|
140 -154.3937449668 0.200E-03 0.5650570824 0.0150067960 20090.2496
|
||
|
142 -154.3937435993 0.197E-03 0.5650550804 0.0150061175 20724.8002
|
||
|
153 -154.3937142560 0.186E-03 0.5648489096 0.0150020564 20907.4305
|
||
|
154 -154.3937158657 0.185E-03 0.5648321332 0.0150030506 21760.7175
|
||
|
161 -154.3936636247 0.177E-03 0.5643730435 0.0149974040 22551.1976
|
||
|
162 -154.3936704971 0.176E-03 0.5644062056 0.0149988205 22565.2827
|
||
|
177 -154.3937220326 0.170E-03 0.5649080615 0.0150036146 23022.3606
|
||
|
181 -154.3936951349 0.168E-03 0.5648046740 0.0149977254 23037.9791
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 51.118015 GB ] [ VIRT MEM : 56.310764 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 82815.242759 s ] [ CPU TIME: 5876785.465270 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 3806075
|
||
|
|
||
|
.. >>>>> [ RES MEM : 51.118015 GB ] [ VIRT MEM : 56.310764 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 82815.251102 s ] [ CPU TIME: 5876785.473536 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 3806075
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 381
|
||
|
* Number of tasks 4195815
|
||
|
* Number of fragmented tasks 11657
|
||
|
* Number of threads for PT2 72
|
||
|
* Memory (Gb) 93.10820974875242
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2466017799 0.470E-03 0.6062658632 0.0165233100 8395.4564
|
||
|
18 -154.2421395620 0.100E-02 0.5775587663 0.0158350736 8818.5003
|
||
|
19 -154.2423034199 0.951E-03 0.5791119500 0.0158510485 9751.7224
|
||
|
23 -154.2423185092 0.819E-03 0.5796056670 0.0158437995 9780.8301
|
||
|
24 -154.2423627921 0.785E-03 0.5798197670 0.0158522173 10383.6785
|
||
|
28 -154.2423956416 0.672E-03 0.5800950163 0.0158582124 11270.7794
|
||
|
32 -154.2424077985 0.580E-03 0.5801806973 0.0158597957 13571.5412
|
||
|
41 -154.2423773622 0.476E-03 0.5799160177 0.0158531720 13909.7953
|
||
|
44 -154.2425335146 0.460E-03 0.5810108490 0.0158766574 13987.3464
|
||
|
45 -154.2425061410 0.450E-03 0.5808459660 0.0158728827 14415.0385
|
||
|
53 -154.2427589001 0.442E-03 0.5820398929 0.0159229690 15311.8383
|
||
|
63 -154.2427613011 0.383E-03 0.5819410053 0.0159256147 16112.9103
|
||
|
65 -154.2428239720 0.374E-03 0.5823932715 0.0159349352 16514.1333
|
||
|
70 -154.2427936604 0.362E-03 0.5823302122 0.0159267636 16621.9674
|
||
|
71 -154.2427615319 0.353E-03 0.5821759993 0.0159209529 16660.5200
|
||
|
79 -154.2427526913 0.319E-03 0.5820072845 0.0159224566 16718.0343
|
||
|
80 -154.2426842271 0.322E-03 0.5815866080 0.0159108098 16761.4125
|
||
|
81 -154.2426778564 0.318E-03 0.5815021290 0.0159117439 17025.9403
|
||
|
83 -154.2427332658 0.315E-03 0.5820697695 0.0159157913 17213.5818
|
||
|
86 -154.2427487443 0.316E-03 0.5821560137 0.0159183321 17277.6085
|
||
|
87 -154.2427484061 0.312E-03 0.5821525756 0.0159181409 17600.9342
|
||
|
90 -154.2427821218 0.301E-03 0.5822580801 0.0159273588 17618.9384
|
||
|
91 -154.2427710590 0.298E-03 0.5821979382 0.0159253331 17720.7165
|
||
|
93 -154.2427698355 0.296E-03 0.5822714203 0.0159234091 18109.5484
|
||
|
96 -154.2427099100 0.289E-03 0.5821346604 0.0159080230 18198.3383
|
||
|
98 -154.2426879941 0.284E-03 0.5819056228 0.0159059342 18414.6053
|
||
|
100 -154.2427051935 0.282E-03 0.5821809910 0.0159042631 18881.8094
|
||
|
104 -154.2426315709 0.278E-03 0.5816971047 0.0158927209 18905.1104
|
||
|
105 -154.2426667049 0.275E-03 0.5818439866 0.0159004209 19277.3713
|
||
|
109 -154.2426991813 0.269E-03 0.5819579441 0.0159088847 19690.3566
|
||
|
117 -154.2426701871 0.252E-03 0.5816439013 0.0159064667 19738.9245
|
||
|
119 -154.2426887311 0.248E-03 0.5817761655 0.0159089921 20587.3023
|
||
|
127 -154.2428077926 0.239E-03 0.5826447389 0.0159258526 21070.2481
|
||
|
134 -154.2428632971 0.230E-03 0.5828838364 0.0159376722 21115.4144
|
||
|
135 -154.2428975291 0.230E-03 0.5830823265 0.0159436957 21958.7292
|
||
|
144 -154.2428856249 0.223E-03 0.5831519009 0.0159377589 22152.7424
|
||
|
149 -154.2428190549 0.220E-03 0.5827467752 0.0159264969 22316.3005
|
||
|
151 -154.2428077817 0.217E-03 0.5826471658 0.0159251411 22389.4763
|
||
|
152 -154.2428218084 0.216E-03 0.5827378886 0.0159275782 23687.8233
|
||
|
167 -154.2428314844 0.201E-03 0.5826039906 0.0159323238 23881.0954
|
||
|
169 -154.2428446609 0.200E-03 0.5827170765 0.0159343703 24511.6893
|
||
|
177 -154.2428123922 0.196E-03 0.5826891863 0.0159248968 24817.4646
|
||
|
186 -154.2427356517 0.195E-03 0.5821001526 0.0159139161 25048.6594
|
||
|
190 -154.2427139941 0.192E-03 0.5819423612 0.0159110421 25154.5793
|
||
|
191 -154.2427276629 0.191E-03 0.5819908921 0.0159143982 25223.6848
|
||
|
192 -154.2427326797 0.190E-03 0.5819780408 0.0159163258 25615.0975
|
||
|
196 -154.2427222429 0.186E-03 0.5819531226 0.0159140253 25778.5933
|
||
|
198 -154.2427460496 0.185E-03 0.5821429233 0.0159171950 26175.5749
|
||
|
199 -154.2427536422 0.184E-03 0.5821664093 0.0159191907 26189.8703
|
||
|
206 -154.2428137783 0.178E-03 0.5825549862 0.0159288377 26194.0015
|
||
|
212 -154.2428690110 0.175E-03 0.5828568807 0.0159395336 26213.2096
|
||
|
214 -154.2428743960 0.176E-03 0.5828853771 0.0159406979 26268.4109
|
||
|
215 -154.2428579709 0.176E-03 0.5827762786 0.0159380088 26344.3636
|
||
|
216 -154.2428557906 0.175E-03 0.5827688486 0.0159373569 26435.2969
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 5454449
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.8316464 1.202434
|
||
|
# Total weight 0.8316464 1.277627
|
||
|
|
||
|
.. >>>>> [ RES MEM : 52.032303 GB ] [ VIRT MEM : 56.408276 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 109278.059222 s ] [ CPU TIME: 7773350.007641 s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 3835084
|
||
|
|
||
|
.. >>>>> [ RES MEM : 52.032303 GB ] [ VIRT MEM : 56.408276 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 109278.067429 s ] [ CPU TIME: 7773350.015761 s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 3835084
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.7629816 1.310648
|
||
|
# Total weight 0.7629816 1.392608
|
||
|
* Correlation ratio 0.8740631955166015
|
||
|
|
||
|
Summary at N_det = 3856878
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -154.30479301 -154.14990523
|
||
|
# Excit. (au) 0.00000000 0.15488778
|
||
|
# Excit. (eV) 0.00000000 4.21471279
|
||
|
# PT2 -0.08889725 0.00016046 -0.09293080 0.00017522
|
||
|
# rPT2 -0.08758401 0.00015809 -0.09147333 0.00017247
|
||
|
#
|
||
|
# E+PT2 -154.39369026 0.00016046 -154.24283603 0.00017522
|
||
|
# E+rPT2 -154.39237703 0.00015809 -154.24137856 0.00017247
|
||
|
# Excit. (au) 0.00000000 0.00022692 0.15085423 0.00023759
|
||
|
# Excit. (eV) 0.00000000 0.00617494 4.10495439 0.00646522
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 3856878
|
||
|
N_states = 2
|
||
|
N_sop = 342566
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = 3.025951161595718E-012
|
||
|
E = -154.304793012647
|
||
|
Variance = 0.564888306389383
|
||
|
PT norm = 0.122450031810857
|
||
|
PT2 = -8.889725056549830E-002
|
||
|
rPT2 = -8.758401494414425E-002
|
||
|
E+PT2 = -154.393690263213 +/- 1.604601260263565E-004
|
||
|
E+rPT2 = -154.392377027591 +/- 1.580897270324133E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 1.844255449479408E-010
|
||
|
E = -154.149905233736
|
||
|
Variance = 0.582673315871500
|
||
|
PT norm = 0.126227084807846
|
||
|
PT2 = -9.293079568961218E-002
|
||
|
rPT2 = -9.147332585620591E-002
|
||
|
E+PT2 = -154.242836029426 +/- 1.752218389767681E-004
|
||
|
E+rPT2 = -154.241378559592 +/- 1.724737666874101E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.154887778911188 4.21471278684357
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.150854233787075 4.10495439060069
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.150998467999131 4.10887920495419
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.194601004688
|
||
|
Vee = 148.835021904829
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.216214450595
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -555.471335635301
|
||
|
Vee = 148.253399367023
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.229459397926
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.0978 -154.39996045
|
||
|
-0.1120 -154.39746347
|
||
|
-0.1341 -154.39404404
|
||
|
-0.1654 -154.39285847
|
||
|
-0.2026 -154.39340516
|
||
|
-0.2507 -154.39518411
|
||
|
-0.3147 -154.39697482
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.1030 -154.25218714 0.14777331 4.02111811
|
||
|
-0.1166 -154.24952142 0.14794205 4.02570974
|
||
|
-0.1341 -154.24882650 0.14521754 3.95157219
|
||
|
-0.1616 -154.24690287 0.14595560 3.97165582
|
||
|
-0.2054 -154.24577071 0.14763445 4.01733952
|
||
|
-0.2679 -154.24639283 0.14879128 4.04881844
|
||
|
-0.3377 -154.24744695 0.14952787 4.06886223
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique beta determinants 831325
|
||
|
* Number of unique alpha determinants 831325
|
||
|
|
||
|
.. >>>>> [ RES MEM : 54.683533 GB ] [ VIRT MEM : 61.459026 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 111723.680596 s ] [ CPU TIME: 7938078.689818 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 9262910
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 16.07836394757032
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -154.3005713266 0.002060 0.342E-02 -154.1481169107 0.000588 0.312E-02
|
||
|
2 -154.3135925257 0.000135 0.379E-03 -154.1608178311 0.000044 0.414E-03
|
||
|
3 -154.3141997730 0.000028 0.593E-04 -154.1613583726 0.000009 0.667E-04
|
||
|
4 -154.3143033128 0.000004 0.585E-05 -154.1614632212 0.000003 0.843E-05
|
||
|
5 -154.3143200855 0.000001 0.101E-05 -154.1614846189 0.000001 0.294E-05
|
||
|
6 -154.3143229745 0.000000 0.166E-06 -154.1614902131 0.000000 0.653E-06
|
||
|
7 -154.3143235642 0.000000 0.399E-07 -154.1614920350 0.000000 0.164E-06
|
||
|
8 -154.3143237046 0.000000 0.990E-08 -154.1614925793 0.000000 0.535E-07
|
||
|
9 -154.3143237382 0.000000 0.248E-08 -154.1614927495 0.000000 0.162E-07
|
||
|
10 -154.3143237465 0.000000 0.591E-09 -154.1614927986 0.000000 0.416E-08
|
||
|
11 -154.3143237486 0.000000 0.159E-09 -154.1614928114 0.000000 0.112E-08
|
||
|
12 -154.3143237492 0.000000 0.434E-10 -154.1614928150 0.000000 0.310E-09
|
||
|
13 -154.3143237493 -0.000000 0.127E-10 -154.1614928160 0.000000 0.874E-10
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 65.412910 GB ] [ VIRT MEM : 72.604038 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 143344.402234 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 55.198814 GB ] [ VIRT MEM : 61.974628 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 143345.775371 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.3143237493018
|
||
|
* S^2 of state 1 -0.6324285996602456E-11
|
||
|
* Energy of state 2 -154.1614928159771
|
||
|
* S^2 of state 2 0.2147634033609718E-09
|
||
|
* Saved determinants 9262910
|
||
|
--------------------------------------------------------------------------------
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.7629816 1.310648
|
||
|
# Total weight 0.7629816 1.398112
|
||
|
|
||
|
.. >>>>> [ RES MEM : 54.117657 GB ] [ VIRT MEM : 59.134968 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 143571.130896 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 9198673
|
||
|
|
||
|
.. >>>>> [ RES MEM : 54.117657 GB ] [ VIRT MEM : 59.134968 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 143571.151765 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 9198673
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
* PT2 Energy denominator -154.3143237493018
|
||
|
* PT2 Energy denominator -154.1614928159771
|
||
|
|
||
|
.. >>>>> [ RES MEM : 60.694004 GB ] [ VIRT MEM : 65.721909 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 143583.952461 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 9087608
|
||
|
|
||
|
.. >>>>> [ RES MEM : 60.694004 GB ] [ VIRT MEM : 65.721909 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 143583.972114 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 9087608
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
* Number of tasks 9413312
|
||
|
* Number of fragmented tasks 9578
|
||
|
* Number of threads for PT2 34
|
||
|
* Memory (Gb) 108.0342710843682
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.3935345501 0.847E-03 0.5184406716 0.0129254711 8066.2279
|
||
|
4 -154.3941506635 0.838E-03 0.5228028861 0.0130194609 8979.2622
|
||
|
5 -154.3951736112 0.124E-02 0.5276916742 0.0132339434 9448.6667
|
||
|
6 -154.3955863228 0.109E-02 0.5300762942 0.0133014841 10674.8163
|
||
|
7 -154.3958307767 0.948E-03 0.5320497383 0.0133265288 11557.9273
|
||
|
8 -154.3956863659 0.845E-03 0.5318304327 0.0132946571 12317.6696
|
||
|
9 -154.3951473456 0.935E-03 0.5284213898 0.0132068223 13361.1784
|
||
|
12 -154.3946638469 0.724E-03 0.5252362503 0.0131341294 14840.1705
|
||
|
14 -154.3945246889 0.704E-03 0.5241707238 0.0131175467 15608.0574
|
||
|
15 -154.3944444564 0.651E-03 0.5233368156 0.0131109724 16187.4799
|
||
|
18 -154.3943620882 0.604E-03 0.5222623419 0.0131088893 17513.3114
|
||
|
20 -154.3941779062 0.557E-03 0.5213959277 0.0130765324 18573.0619
|
||
|
23 -154.3942706031 0.520E-03 0.5217397476 0.0130952573 18928.9338
|
||
|
24 -154.3943972369 0.514E-03 0.5226143471 0.0131133961 18996.9194
|
||
|
25 -154.3942541168 0.513E-03 0.5214920757 0.0130954072 19625.0832
|
||
|
27 -154.3945572493 0.507E-03 0.5234349247 0.0131452496 20412.8987
|
||
|
28 -154.3947547691 0.527E-03 0.5246222495 0.0131783763 22099.1772
|
||
|
30 -154.3947075967 0.498E-03 0.5243498333 0.0131703981 22158.3110
|
||
|
31 -154.3947643984 0.485E-03 0.5249229976 0.0131760884 22370.9387
|
||
|
32 -154.3946648508 0.480E-03 0.5244507037 0.0131555187 23123.8360
|
||
|
34 -154.3946113788 0.460E-03 0.5243059493 0.0131432529 23352.9441
|
||
|
35 -154.3946832062 0.462E-03 0.5246538758 0.0131560595 23605.0210
|
||
|
36 -154.3947029948 0.450E-03 0.5250150740 0.0131533148 24209.5536
|
||
|
37 -154.3945846672 0.443E-03 0.5240546589 0.0131395516 24213.7396
|
||
|
38 -154.3945160842 0.436E-03 0.5234528925 0.0131316344 24378.7167
|
||
|
39 -154.3946151126 0.434E-03 0.5238471324 0.0131531906 24727.4362
|
||
|
40 -154.3945510680 0.428E-03 0.5234761921 0.0131421691 25855.9152
|
||
|
42 -154.3945172486 0.410E-03 0.5233015183 0.0131356203 26378.5476
|
||
|
44 -154.3943746464 0.405E-03 0.5222713691 0.0131140101 27935.3241
|
||
|
50 -154.3943591016 0.388E-03 0.5224648140 0.0131047141 28201.2983
|
||
|
53 -154.3943485541 0.374E-03 0.5223128445 0.0131047965 28612.3662
|
||
|
54 -154.3942633043 0.385E-03 0.5217535486 0.0130909509 28879.7987
|
||
|
57 -154.3942599619 0.363E-03 0.5217320213 0.0130898122 28923.7730
|
||
|
58 -154.3943009786 0.359E-03 0.5220607916 0.0130945951 29294.5189
|
||
|
60 -154.3942951569 0.350E-03 0.5220102027 0.0130939005 29511.2556
|
||
|
61 -154.3941996565 0.357E-03 0.5213553571 0.0130804042 29683.5372
|
||
|
62 -154.3941949140 0.351E-03 0.5212822486 0.0130802997 29949.8572
|
||
|
63 -154.3941527257 0.342E-03 0.5210780710 0.0130721050 30215.6797
|
||
|
65 -154.3941265693 0.341E-03 0.5209749225 0.0130672393 30337.9125
|
||
|
67 -154.3940179766 0.333E-03 0.5203644246 0.0130477226 30446.0459
|
||
|
68 -154.3939974434 0.329E-03 0.5201660920 0.0130462588 30725.5048
|
||
|
69 -154.3939899319 0.324E-03 0.5202352027 0.0130428309 31573.7212
|
||
|
72 -154.3939852641 0.308E-03 0.5203837153 0.0130384357 32272.1709
|
||
|
77 -154.3940981204 0.296E-03 0.5208187595 0.0130636130 32351.0618
|
||
|
78 -154.3941203969 0.293E-03 0.5210466849 0.0130652729 32837.0005
|
||
|
79 -154.3941281134 0.289E-03 0.5210694732 0.0130667069 33082.6026
|
||
|
80 -154.3941513450 0.286E-03 0.5212162675 0.0130704169 33560.8545
|
||
|
83 -154.3941059672 0.280E-03 0.5207918546 0.0130670227 34107.3568
|
||
|
85 -154.3941243650 0.275E-03 0.5209710977 0.0130679853 34269.7313
|
||
|
87 -154.3941123226 0.269E-03 0.5207738256 0.0130684227 34737.1424
|
||
|
89 -154.3940506755 0.267E-03 0.5203573759 0.0130600177 34877.1600
|
||
|
90 -154.3940525391 0.265E-03 0.5203628311 0.0130608908 34984.0070
|
||
|
91 -154.3940341837 0.262E-03 0.5202900648 0.0130568429 35418.5177
|
||
|
93 -154.3940727672 0.259E-03 0.5205331980 0.0130633055 35696.1527
|
||
|
94 -154.3940470274 0.255E-03 0.5202986579 0.0130613429 36053.9227
|
||
|
98 -154.3940710787 0.245E-03 0.5204879535 0.0130643261 36170.8528
|
||
|
100 -154.3940860734 0.248E-03 0.5205216967 0.0130679303 36537.8410
|
||
|
102 -154.3940776906 0.242E-03 0.5204552488 0.0130668591 37114.8203
|
||
|
105 -154.3942046969 0.249E-03 0.5210714277 0.0130922966 38103.8350
|
||
|
112 -154.3940922039 0.238E-03 0.5204340479 0.0130719282 38312.6444
|
||
|
114 -154.3941024837 0.234E-03 0.5204383925 0.0130747425 38608.8315
|
||
|
115 -154.3940646764 0.235E-03 0.5202070764 0.0130682326 39156.9364
|
||
|
121 -154.3941049421 0.242E-03 0.5204132979 0.0130756230 39167.7178
|
||
|
122 -154.3941287283 0.241E-03 0.5205220793 0.0130803597 39279.0910
|
||
|
123 -154.3941140704 0.239E-03 0.5203740958 0.0130791335 39808.7647
|
||
|
124 -154.3941517897 0.238E-03 0.5206633721 0.0130840676 40226.2036
|
||
|
125 -154.3941865183 0.238E-03 0.5209173483 0.0130888246 40282.4612
|
||
|
126 -154.3941688853 0.237E-03 0.5207301531 0.0130875136 40543.1587
|
||
|
128 -154.3942056291 0.235E-03 0.5209762122 0.0130935646 40743.9342
|
||
|
129 -154.3941909178 0.234E-03 0.5208937110 0.0130908578 41034.5850
|
||
|
132 -154.3941851180 0.231E-03 0.5208005783 0.0130908586 41393.9588
|
||
|
136 -154.3941615382 0.226E-03 0.5205824784 0.0130883384 41816.4395
|
||
|
138 -154.3941739299 0.223E-03 0.5206237999 0.0130914018 42024.0420
|
||
|
139 -154.3941930220 0.219E-03 0.5208415977 0.0130920946 42260.0177
|
||
|
141 -154.3942506684 0.227E-03 0.5211666585 0.0131023102 42660.0116
|
||
|
143 -154.3942323279 0.224E-03 0.5210295961 0.0130999682 42681.9681
|
||
|
144 -154.3942117309 0.224E-03 0.5208759158 0.0130970306 42832.5025
|
||
|
145 -154.3942529492 0.222E-03 0.5211877262 0.0131024885 43046.3656
|
||
|
146 -154.3942629264 0.221E-03 0.5211995760 0.0131051569 43135.1037
|
||
|
147 -154.3942397329 0.221E-03 0.5210213801 0.0131020013 43236.8848
|
||
|
148 -154.3942517280 0.220E-03 0.5210916140 0.0131041437 43642.4197
|
||
|
149 -154.3942492937 0.218E-03 0.5210621482 0.0131038994 43671.0702
|
||
|
150 -154.3942447140 0.217E-03 0.5210075307 0.0131037362 43802.8779
|
||
|
152 -154.3942570526 0.216E-03 0.5210937216 0.0131054838 44200.8239
|
||
|
153 -154.3942924327 0.218E-03 0.5213015489 0.0131117625 44294.7169
|
||
|
154 -154.3943243736 0.219E-03 0.5214979841 0.0131169512 44470.3350
|
||
|
155 -154.3943367320 0.218E-03 0.5215700167 0.0131191133 44661.3828
|
||
|
156 -154.3943484650 0.217E-03 0.5216406701 0.0131210194 44837.6665
|
||
|
157 -154.3943568968 0.216E-03 0.5216814526 0.0131227367 44976.6322
|
||
|
159 -154.3943620577 0.215E-03 0.5216492970 0.0131252714 45696.3210
|
||
|
162 -154.3943545342 0.211E-03 0.5215864935 0.0131247868 45967.2689
|
||
|
165 -154.3943399419 0.208E-03 0.5215223316 0.0131219829 46014.5369
|
||
|
166 -154.3943224239 0.208E-03 0.5213935340 0.0131193893 46067.4045
|
||
|
167 -154.3943213037 0.206E-03 0.5213897594 0.0131190551 46351.3123
|
||
|
168 -154.3943291018 0.205E-03 0.5214109759 0.0131209496 46613.0273
|
||
|
169 -154.3942996159 0.206E-03 0.5212220541 0.0131162335 46858.1131
|
||
|
171 -154.3942866285 0.203E-03 0.5210837604 0.0131155204 47092.2997
|
||
|
172 -154.3942967558 0.202E-03 0.5211575852 0.0131168992 47243.3050
|
||
|
174 -154.3943016805 0.200E-03 0.5212215747 0.0131173358 48032.7666
|
||
|
181 -154.3942685000 0.195E-03 0.5209855938 0.0131120398 48255.6175
|
||
|
182 -154.3942560215 0.195E-03 0.5209281450 0.0131094971 48790.6434
|
||
|
186 -154.3942614958 0.192E-03 0.5209632932 0.0131101620 48843.4526
|
||
|
187 -154.3942758650 0.192E-03 0.5210330505 0.0131129799 49043.8774
|
||
|
190 -154.3942418965 0.191E-03 0.5208178777 0.0131075872 49287.9242
|
||
|
191 -154.3942274362 0.191E-03 0.5207099658 0.0131057966 49734.4917
|
||
|
194 -154.3942231276 0.191E-03 0.5207346682 0.0131039201 49833.1317
|
||
|
195 -154.3942459954 0.191E-03 0.5208670403 0.0131078492 50014.6827
|
||
|
197 -154.3942516112 0.190E-03 0.5209211905 0.0131080567 50432.4091
|
||
|
198 -154.3942545094 0.189E-03 0.5209296589 0.0131086291 50831.4171
|
||
|
207 -154.3942673110 0.183E-03 0.5210326454 0.0131103372 51251.0007
|
||
|
213 -154.3943070217 0.180E-03 0.5213111219 0.0131161670 51517.3350
|
||
|
214 -154.3943004307 0.179E-03 0.5212934214 0.0131145563 51841.5834
|
||
|
216 -154.3942808862 0.177E-03 0.5211956909 0.0131109711 51997.5839
|
||
|
218 -154.3942945326 0.176E-03 0.5212708678 0.0131134726 52178.4856
|
||
|
221 -154.3942876096 0.176E-03 0.5212565238 0.0131118841 52269.6766
|
||
|
222 -154.3942894526 0.175E-03 0.5212596995 0.0131125508 52780.1950
|
||
|
226 -154.3943284138 0.173E-03 0.5214832044 0.0131191109 52793.1802
|
||
|
228 -154.3943123694 0.173E-03 0.5214379737 0.0131155616 53202.0695
|
||
|
229 -154.3943065885 0.173E-03 0.5214176506 0.0131142087 53336.3942
|
||
|
232 -154.3942958975 0.171E-03 0.5213557444 0.0131124908 53657.2946
|
||
|
234 -154.3943014351 0.170E-03 0.5213716448 0.0131139543 53745.4015
|
||
|
235 -154.3943087067 0.169E-03 0.5214156130 0.0131151768 53986.6185
|
||
|
239 -154.3942907461 0.167E-03 0.5213072403 0.0131122736 54088.3289
|
||
|
241 -154.3942910539 0.165E-03 0.5213124652 0.0131121976 54163.7654
|
||
|
242 -154.3942916417 0.164E-03 0.5212960428 0.0131128555 54213.1739
|
||
|
243 -154.3942872842 0.164E-03 0.5212559447 0.0131124561 54284.3095
|
||
|
244 -154.3942763141 0.163E-03 0.5212067580 0.0131103330 54811.5430
|
||
|
248 -154.3942507018 0.162E-03 0.5210173459 0.0131067054 54891.3089
|
||
|
250 -154.3942652518 0.161E-03 0.5210900677 0.0131093526 54910.8447
|
||
|
251 -154.3942727848 0.161E-03 0.5211070229 0.0131113323 55253.8897
|
||
|
253 -154.3942583326 0.160E-03 0.5209943130 0.0131095040 55598.9832
|
||
|
254 -154.3942649534 0.158E-03 0.5210707513 0.0131098231 56401.7851
|
||
|
255 -154.3942675918 0.158E-03 0.5210871032 0.0131104216 56424.7676
|
||
|
259 -154.3942464241 0.156E-03 0.5209419979 0.0131070743 56427.9374
|
||
|
263 -154.3942288211 0.154E-03 0.5208433461 0.0131041094 56696.9510
|
||
|
264 -154.3942313457 0.154E-03 0.5208681785 0.0131043155 57642.2873
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 62.280628 GB ] [ VIRT MEM : 69.172821 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 201272.680580 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 9126454
|
||
|
|
||
|
.. >>>>> [ RES MEM : 62.280628 GB ] [ VIRT MEM : 69.172821 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 201272.699655 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 9126454
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
* Number of tasks 9531874
|
||
|
* Number of fragmented tasks 12425
|
||
|
* Number of threads for PT2 33
|
||
|
* Memory (Gb) 104.9982332161814
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2429162968 0.229E-02 0.5279396322 0.0134794755 9262.9039
|
||
|
4 -154.2429061649 0.152E-02 0.5264163350 0.0135031545 9617.9314
|
||
|
5 -154.2429772515 0.116E-02 0.5256726377 0.0135470417 10437.9983
|
||
|
6 -154.2431892792 0.951E-03 0.5294102512 0.0135153888 12474.6107
|
||
|
7 -154.2434069707 0.829E-03 0.5308021979 0.0135533698 12853.9057
|
||
|
8 -154.2431142062 0.769E-03 0.5297581374 0.0134916749 14011.6448
|
||
|
9 -154.2433327913 0.703E-03 0.5301305863 0.0135459667 14493.3188
|
||
|
10 -154.2430833852 0.677E-03 0.5287617491 0.0135001193 15706.8691
|
||
|
12 -154.2428456371 0.616E-03 0.5273682744 0.0134587978 17863.5002
|
||
|
15 -154.2434139110 0.604E-03 0.5310626223 0.0135526168 18682.2236
|
||
|
18 -154.2437711116 0.551E-03 0.5329167521 0.0136191363 19365.1313
|
||
|
19 -154.2436849611 0.484E-03 0.5325579542 0.0136039675 19844.8354
|
||
|
20 -154.2436110807 0.465E-03 0.5318281709 0.0135988485 20810.1420
|
||
|
22 -154.2436399929 0.427E-03 0.5316545989 0.0136125804 20956.0205
|
||
|
23 -154.2436610020 0.408E-03 0.5316926716 0.0136170672 21857.2291
|
||
|
24 -154.2435769550 0.400E-03 0.5310472061 0.0136061289 21993.6863
|
||
|
25 -154.2438223200 0.450E-03 0.5328499296 0.0136434634 22457.3227
|
||
|
26 -154.2436629837 0.462E-03 0.5321200406 0.0136134038 22556.8764
|
||
|
27 -154.2435519449 0.458E-03 0.5316500004 0.0135920454 24084.0383
|
||
|
28 -154.2435904037 0.439E-03 0.5320129428 0.0135968140 25436.3438
|
||
|
29 -154.2435395423 0.427E-03 0.5316555951 0.0135890226 25471.4032
|
||
|
30 -154.2435473217 0.412E-03 0.5314998586 0.0135947344 26009.9522
|
||
|
32 -154.2435734869 0.423E-03 0.5315971616 0.0136009553 26519.0901
|
||
|
33 -154.2436688268 0.421E-03 0.5317787860 0.0136261850 26893.6798
|
||
|
34 -154.2435066874 0.440E-03 0.5307985729 0.0135974426 28801.8062
|
||
|
38 -154.2433793702 0.427E-03 0.5300620733 0.0135726645 28855.9841
|
||
|
39 -154.2432531092 0.429E-03 0.5292275624 0.0135525955 30341.4381
|
||
|
42 -154.2434720048 0.437E-03 0.5303432716 0.0135936218 30857.0367
|
||
|
43 -154.2434911036 0.427E-03 0.5305294224 0.0135950691 31082.5782
|
||
|
44 -154.2433973482 0.418E-03 0.5299810490 0.0135793272 31983.0715
|
||
|
47 -154.2433776633 0.403E-03 0.5298075317 0.0135771262 32382.8055
|
||
|
48 -154.2433769667 0.394E-03 0.5298146293 0.0135765062 32401.3872
|
||
|
49 -154.2434243857 0.389E-03 0.5300900423 0.0135840070 33054.3387
|
||
|
50 -154.2433304649 0.387E-03 0.5295076388 0.0135688612 33174.6111
|
||
|
51 -154.2433846467 0.383E-03 0.5298172496 0.0135783634 33215.7654
|
||
|
52 -154.2435371470 0.399E-03 0.5307345739 0.0136052902 33809.0807
|
||
|
54 -154.2435029807 0.387E-03 0.5307771595 0.0135933211 33941.0807
|
||
|
55 -154.2435034726 0.380E-03 0.5308913875 0.0135907275 34138.4531
|
||
|
56 -154.2435282836 0.374E-03 0.5310472559 0.0135939897 35237.1823
|
||
|
58 -154.2435771813 0.368E-03 0.5312538961 0.0136048991 35283.1466
|
||
|
61 -154.2435518538 0.366E-03 0.5310827950 0.0136000223 35391.2008
|
||
|
62 -154.2435073376 0.363E-03 0.5307263467 0.0135946401 35636.9651
|
||
|
63 -154.2434824382 0.358E-03 0.5306404392 0.0135897199 36022.4810
|
||
|
64 -154.2434525527 0.353E-03 0.5304224336 0.0135850749 36262.0652
|
||
|
65 -154.2434069649 0.351E-03 0.5301458370 0.0135776597 36409.1586
|
||
|
67 -154.2434727160 0.335E-03 0.5305239431 0.0135880271 36559.2811
|
||
|
68 -154.2435446744 0.338E-03 0.5309783278 0.0135997008 36677.9507
|
||
|
69 -154.2435501950 0.333E-03 0.5309617310 0.0136018146 38186.9035
|
||
|
71 -154.2435318813 0.326E-03 0.5308456149 0.0135985556 38344.7043
|
||
|
74 -154.2435522184 0.316E-03 0.5308705563 0.0136045293 38478.3474
|
||
|
75 -154.2435308666 0.312E-03 0.5308206815 0.0135995783 38792.2670
|
||
|
76 -154.2434871466 0.311E-03 0.5305825899 0.0135918450 38986.5199
|
||
|
78 -154.2434839566 0.307E-03 0.5306238872 0.0135905988 39660.2549
|
||
|
80 -154.2435472146 0.302E-03 0.5308968289 0.0136038122 39662.3140
|
||
|
81 -154.2435279564 0.299E-03 0.5306453021 0.0136035723 39932.6527
|
||
|
82 -154.2435614515 0.297E-03 0.5308873285 0.0136085037 40455.7933
|
||
|
85 -154.2435164813 0.293E-03 0.5306086403 0.0136010087 40517.1307
|
||
|
86 -154.2435707651 0.294E-03 0.5309510552 0.0136093933 41084.6186
|
||
|
87 -154.2435223760 0.295E-03 0.5307170210 0.0135997948 41225.2061
|
||
|
89 -154.2435499641 0.296E-03 0.5308779800 0.0136045217 41529.6610
|
||
|
90 -154.2435599190 0.293E-03 0.5309594586 0.0136056892 41695.2592
|
||
|
91 -154.2435628813 0.290E-03 0.5310334952 0.0136046223 42167.2896
|
||
|
92 -154.2435891368 0.288E-03 0.5312051244 0.0136086155 42318.9075
|
||
|
93 -154.2436162721 0.286E-03 0.5313324032 0.0136139273 42419.2644
|
||
|
94 -154.2436887729 0.292E-03 0.5317433060 0.0136266462 42456.8814
|
||
|
95 -154.2437112567 0.290E-03 0.5318542979 0.0136312671 42521.6199
|
||
|
96 -154.2436401246 0.288E-03 0.5313652346 0.0136203064 42977.3487
|
||
|
97 -154.2437262294 0.297E-03 0.5318715496 0.0136356786 43174.6916
|
||
|
98 -154.2436709908 0.300E-03 0.5315367445 0.0136263131 43430.9090
|
||
|
100 -154.2436085382 0.294E-03 0.5312992449 0.0136126603 43732.1262
|
||
|
103 -154.2436424502 0.287E-03 0.5314337574 0.0136200908 43965.8975
|
||
|
104 -154.2436210740 0.280E-03 0.5312167198 0.0136189478 44400.2212
|
||
|
105 -154.2436233795 0.277E-03 0.5311907587 0.0136203839 45353.4329
|
||
|
113 -154.2436272245 0.261E-03 0.5313475444 0.0136166840 46410.8650
|
||
|
120 -154.2436109512 0.250E-03 0.5311899440 0.0136142735 46794.5076
|
||
|
122 -154.2436250693 0.246E-03 0.5313212937 0.0136158420 47166.2344
|
||
|
123 -154.2436177679 0.242E-03 0.5312325758 0.0136155399 48074.7775
|
||
|
126 -154.2435819060 0.238E-03 0.5310388034 0.0136086491 48490.5424
|
||
|
127 -154.2435619822 0.237E-03 0.5309070172 0.0136051019 48676.2845
|
||
|
128 -154.2435709717 0.235E-03 0.5309952983 0.0136059929 49611.1339
|
||
|
136 -154.2435291896 0.225E-03 0.5306795938 0.0136003830 49629.5163
|
||
|
137 -154.2435210788 0.223E-03 0.5305904355 0.0135999027 49998.7967
|
||
|
138 -154.2435410521 0.229E-03 0.5306097724 0.0136061791 50130.0996
|
||
|
139 -154.2435645710 0.228E-03 0.5307053278 0.0136112734 50223.7154
|
||
|
140 -154.2435266677 0.230E-03 0.5304715079 0.0136048694 50313.3474
|
||
|
141 -154.2435509908 0.230E-03 0.5306120356 0.0136087951 50649.1181
|
||
|
142 -154.2435440515 0.228E-03 0.5306209485 0.0136064406 50775.8896
|
||
|
143 -154.2435386698 0.227E-03 0.5305645500 0.0136062924 51229.7024
|
||
|
145 -154.2435592873 0.224E-03 0.5307531154 0.0136078475 51424.2690
|
||
|
146 -154.2435718318 0.223E-03 0.5307718496 0.0136115659 52493.7145
|
||
|
151 -154.2435960446 0.221E-03 0.5309720736 0.0136151342 52673.6600
|
||
|
152 -154.2435769504 0.220E-03 0.5308895865 0.0136110595 52893.0798
|
||
|
153 -154.2435557573 0.220E-03 0.5307498147 0.0136075443 53215.8473
|
||
|
154 -154.2435422756 0.219E-03 0.5306833117 0.0136049599 53609.5900
|
||
|
156 -154.2435570512 0.216E-03 0.5308211939 0.0136061903 53986.9461
|
||
|
159 -154.2435626806 0.212E-03 0.5307397432 0.0136105551 54382.2975
|
||
|
163 -154.2435629968 0.210E-03 0.5307441431 0.0136109205 55645.7165
|
||
|
169 -154.2435466236 0.204E-03 0.5307095729 0.0136070703 55828.5466
|
||
|
170 -154.2435886569 0.207E-03 0.5309760069 0.0136140129 56012.2214
|
||
|
171 -154.2435911224 0.206E-03 0.5309660132 0.0136150733 56184.3138
|
||
|
172 -154.2435951521 0.205E-03 0.5309967251 0.0136156491 56304.4539
|
||
|
173 -154.2435977704 0.202E-03 0.5310057575 0.0136164501 56534.8422
|
||
|
174 -154.2435947425 0.201E-03 0.5310045433 0.0136157951 56748.7998
|
||
|
175 -154.2435815530 0.200E-03 0.5309409229 0.0136131720 56973.9491
|
||
|
177 -154.2435815562 0.199E-03 0.5309196513 0.0136137059 57248.4190
|
||
|
179 -154.2436168488 0.199E-03 0.5311085281 0.0136201840 57367.6798
|
||
|
180 -154.2436181807 0.198E-03 0.5311022806 0.0136206894 57379.0646
|
||
|
181 -154.2436295311 0.197E-03 0.5311423362 0.0136234177 57675.1468
|
||
|
182 -154.2436357003 0.196E-03 0.5311723939 0.0136245786 57852.2386
|
||
|
184 -154.2436379041 0.196E-03 0.5312111106 0.0136247300 57903.2021
|
||
|
185 -154.2436259208 0.195E-03 0.5311279724 0.0136228582 58446.3686
|
||
|
188 -154.2436262692 0.192E-03 0.5312075046 0.0136211860 59113.2566
|
||
|
193 -154.2436539895 0.188E-03 0.5313925996 0.0136258623 59487.1087
|
||
|
195 -154.2437026000 0.192E-03 0.5316926712 0.0136343985 59536.5237
|
||
|
197 -154.2436957583 0.192E-03 0.5316771177 0.0136327643 59928.7336
|
||
|
199 -154.2436871414 0.192E-03 0.5317126576 0.0136293616 60091.7390
|
||
|
202 -154.2437344009 0.199E-03 0.5319498156 0.0136386137 60248.7424
|
||
|
203 -154.2437597704 0.200E-03 0.5320822022 0.0136435735 61061.0833
|
||
|
212 -154.2437469141 0.194E-03 0.5320626124 0.0136402389 61245.9702
|
||
|
213 -154.2437533424 0.193E-03 0.5321000890 0.0136413100 61294.8444
|
||
|
214 -154.2437225534 0.194E-03 0.5318980826 0.0136363426 61356.5052
|
||
|
215 -154.2437211691 0.193E-03 0.5318861133 0.0136363271 61677.8889
|
||
|
216 -154.2437177486 0.193E-03 0.5318489315 0.0136362725 62139.9233
|
||
|
218 -154.2437360635 0.192E-03 0.5319310795 0.0136399503 62164.3879
|
||
|
220 -154.2437504366 0.190E-03 0.5320164958 0.0136422219 62275.8258
|
||
|
221 -154.2437462888 0.189E-03 0.5319824608 0.0136415770 62413.5272
|
||
|
222 -154.2437447335 0.189E-03 0.5319611513 0.0136416922 62663.6802
|
||
|
224 -154.2437465863 0.188E-03 0.5319833562 0.0136417766 63184.0695
|
||
|
229 -154.2437257585 0.186E-03 0.5317898851 0.0136400707 63409.9420
|
||
|
230 -154.2437309550 0.185E-03 0.5318039200 0.0136413835 63562.5130
|
||
|
231 -154.2437296688 0.184E-03 0.5318399212 0.0136403872 64236.4772
|
||
|
236 -154.2437475206 0.185E-03 0.5318966400 0.0136446250 65533.5874
|
||
|
247 -154.2437595544 0.184E-03 0.5319048267 0.0136481597 65779.4461
|
||
|
253 -154.2437547385 0.179E-03 0.5318596751 0.0136474906 66069.9867
|
||
|
256 -154.2437396606 0.178E-03 0.5317833103 0.0136449784 66240.4446
|
||
|
257 -154.2437556047 0.178E-03 0.5318473469 0.0136486883 66438.6216
|
||
|
258 -154.2437670440 0.178E-03 0.5319297557 0.0136504093 66599.1866
|
||
|
259 -154.2437771260 0.178E-03 0.5319861939 0.0136523429 67422.6916
|
||
|
265 -154.2437621068 0.175E-03 0.5319078444 0.0136497905 67433.5693
|
||
|
266 -154.2437569585 0.173E-03 0.5318961799 0.0136483530 67485.1883
|
||
|
267 -154.2437609070 0.172E-03 0.5319220165 0.0136488615 67486.5936
|
||
|
268 -154.2437668792 0.172E-03 0.5319606433 0.0136498064 67684.1296
|
||
|
269 -154.2437602872 0.171E-03 0.5319254507 0.0136486373 67966.0485
|
||
|
270 -154.2437774178 0.172E-03 0.5320453173 0.0136511153 67994.4376
|
||
|
272 -154.2437600547 0.171E-03 0.5319263999 0.0136485120 68246.4436
|
||
|
273 -154.2437553778 0.170E-03 0.5319052006 0.0136475528 68345.3062
|
||
|
275 -154.2437693388 0.169E-03 0.5319637444 0.0136507915 68506.2896
|
||
|
276 -154.2437543738 0.169E-03 0.5318633252 0.0136485239 68516.9987
|
||
|
277 -154.2437380098 0.170E-03 0.5317882714 0.0136453297 68876.4676
|
||
|
279 -154.2437331662 0.167E-03 0.5317946226 0.0136437235 68952.3311
|
||
|
280 -154.2437246367 0.166E-03 0.5317454486 0.0136422323 69009.9369
|
||
|
281 -154.2437487006 0.168E-03 0.5318728110 0.0136467312 69793.4648
|
||
|
290 -154.2437693117 0.163E-03 0.5319629896 0.0136515348 70087.2810
|
||
|
291 -154.2437716821 0.162E-03 0.5319815191 0.0136517942 70110.6350
|
||
|
292 -154.2437724612 0.162E-03 0.5319853782 0.0136518068 70281.6744
|
||
|
293 -154.2437729136 0.161E-03 0.5319713211 0.0136522461 70330.8520
|
||
|
294 -154.2437671459 0.161E-03 0.5319220736 0.0136515733 70373.9298
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 13099732
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.7629816 1.310648
|
||
|
# Total weight 0.7629816 1.398112
|
||
|
|
||
|
.. >>>>> [ RES MEM : 63.054646 GB ] [ VIRT MEM : 67.816193 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 271699.580787 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 9198673
|
||
|
|
||
|
.. >>>>> [ RES MEM : 63.054646 GB ] [ VIRT MEM : 67.816193 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 271699.600487 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 9198673
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.7797946 1.282389
|
||
|
# Total weight 0.7797946 1.367968
|
||
|
* Correlation ratio 0.8867340759188889
|
||
|
|
||
|
Summary at N_det = 9262910
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -154.31432375 -154.16149282
|
||
|
# Excit. (au) 0.00000000 0.15283093
|
||
|
# Excit. (eV) 0.00000000 4.15874315
|
||
|
# PT2 -0.07989699 0.00015294 -0.08228385 0.00016062
|
||
|
# rPT2 -0.07886372 0.00015096 -0.08117555 0.00015845
|
||
|
#
|
||
|
# E+PT2 -154.39422074 0.00015294 -154.24377667 0.00016062
|
||
|
# E+rPT2 -154.39318747 0.00015096 -154.24266837 0.00015845
|
||
|
# Excit. (au) 0.00000000 0.00021629 0.15044407 0.00022179
|
||
|
# Excit. (eV) 0.00000000 0.00588557 4.09379326 0.00603510
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 9262910
|
||
|
N_states = 2
|
||
|
N_sop = 679231
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = -6.324285996602456E-012
|
||
|
E = -154.314323749302
|
||
|
Variance = 0.520831515141700
|
||
|
PT norm = 0.114463638662842
|
||
|
PT2 = -7.989698582113113E-002
|
||
|
rPT2 = -7.886371931883780E-002
|
||
|
E+PT2 = -154.394220735123 +/- 1.529405834704241E-004
|
||
|
E+rPT2 = -154.393187468621 +/- 1.509626817997031E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 2.147634033609718E-010
|
||
|
E = -154.161492815977
|
||
|
Variance = 0.531980220539726
|
||
|
PT norm = 0.116846374341055
|
||
|
PT2 = -8.228384912571440E-002
|
||
|
rPT2 = -8.117555319382939E-002
|
||
|
E+PT2 = -154.243776665103 +/- 1.606178994714248E-004
|
||
|
E+rPT2 = -154.242668369171 +/- 1.584545081563184E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.152830933324708 4.15874314575993
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.150444070020125 4.09379326165033
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.150519099449724 4.09583491721893
|
||
|
Energy components
|
||
|
=================
|
||
|
|
||
|
State 1
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -556.187724495655
|
||
|
Vee = 148.805450351011
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.229378758726
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -555.514412472336
|
||
|
Vee = 148.257034715802
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.257313303941
|
||
|
|
||
|
|
||
|
|
||
|
Extrapolated energies
|
||
|
------------------------
|
||
|
|
||
|
|
||
|
State 1
|
||
|
|
||
|
=========== ===================
|
||
|
minimum PT2 Extrapolated energy
|
||
|
=========== ===================
|
||
|
-0.0876 -154.40051685
|
||
|
-0.0978 -154.40022965
|
||
|
-0.1120 -154.39849240
|
||
|
-0.1341 -154.39551733
|
||
|
-0.1654 -154.39400960
|
||
|
-0.2026 -154.39411142
|
||
|
-0.2507 -154.39542912
|
||
|
=========== ===================
|
||
|
|
||
|
State 2
|
||
|
|
||
|
=========== =================== =================== ===================
|
||
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
=========== =================== =================== ===================
|
||
|
-0.0915 -154.25283571 0.14768114 4.01861003
|
||
|
-0.1030 -154.25251274 0.14771691 4.01958338
|
||
|
-0.1166 -154.25076584 0.14772656 4.01984613
|
||
|
-0.1341 -154.24983180 0.14568553 3.96430686
|
||
|
-0.1616 -154.24800867 0.14600093 3.97288933
|
||
|
-0.2054 -154.24668725 0.14742417 4.01161758
|
||
|
-0.2679 -154.24691869 0.14851043 4.04117615
|
||
|
=========== =================== =================== ===================
|
||
|
|
||
|
* Number of unique beta determinants 1643622
|
||
|
* Number of unique alpha determinants 1643622
|
||
|
|
||
|
.. >>>>> [ RES MEM : 71.304237 GB ] [ VIRT MEM : 81.048855 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 283233.605080 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 22152680
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 36.87972166761756
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -154.3092691023 0.001483 0.427E-02 -154.1587910924 0.002188 0.359E-02
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 83.825161 GB ] [ VIRT MEM : 106.441719 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 294690.281854 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 71.116413 GB ] [ VIRT MEM : 80.857227 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 294691.615896 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.3092691022736
|
||
|
* S^2 of state 1 0.1482634877864326E-02
|
||
|
* Energy of state 2 -154.1587910923836
|
||
|
* S^2 of state 2 0.2188369835556211E-02
|
||
|
* Saved determinants 22152680
|
||
|
Wall time: 82:00:37
|
||
|
|
||
|
Date: 05/03/2021 10:29:18
|
||
|
===============
|
||
|
Quantum Package
|
||
|
===============
|
||
|
|
||
|
Git Commit: Fix space in size for EZFIO.cfg
|
||
|
Git Date : Fri Oct 16 14:24:01 2020 +0200
|
||
|
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
|
||
|
EZFIO Dir : CBD_D2h
|
||
|
|
||
|
|
||
|
Task server running : tcp://172.28.1.33:41279
|
||
|
* mo_num 276
|
||
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.010844 s ] [ CPU TIME: 0.775554 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.020336 s ] [ CPU TIME: 1.333994 s ] <<<<< ..
|
||
|
|
||
|
* N_int 5
|
||
|
MO map initialized: 730632651
|
||
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.059730 s ] [ CPU TIME: 3.653320 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.083761 s ] [ CPU TIME: 5.130526 s ] <<<<< ..
|
||
|
|
||
|
AO map initialized : 1318950480
|
||
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.034477 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.114075 s ] [ CPU TIME: 6.973691 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.034534 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.117646 s ] [ CPU TIME: 7.199429 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.034565 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.146554 s ] [ CPU TIME: 9.037973 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.034683 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.153157 s ] [ CPU TIME: 9.344879 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.034950 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.157264 s ] [ CPU TIME: 9.620434 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.034950 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.158372 s ] [ CPU TIME: 9.698268 s ] <<<<< ..
|
||
|
|
||
|
Providing the AO integrals
|
||
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.036427 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.372494 s ] [ CPU TIME: 21.749359 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.036613 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.376244 s ] [ CPU TIME: 22.004929 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.036640 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.390194 s ] [ CPU TIME: 22.951678 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 0.036644 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 0.392625 s ] [ CPU TIME: 23.117269 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Nuclear Coordinates (Angstroms)
|
||
|
===============================
|
||
|
|
||
|
================ ============ ============ ============ ============
|
||
|
Atom Charge X Y Z
|
||
|
================ ============ ============ ============ ============
|
||
|
C 6.000000 -0.782486 -0.672080 0.000000
|
||
|
C 6.000000 0.782486 -0.672080 0.000000
|
||
|
C 6.000000 -0.782486 0.672080 0.000000
|
||
|
C 6.000000 0.782486 0.672080 0.000000
|
||
|
H 1.000000 -1.542278 -1.434041 0.000000
|
||
|
H 1.000000 1.542278 -1.434041 0.000000
|
||
|
H 1.000000 -1.542278 1.434041 0.000000
|
||
|
H 1.000000 1.542278 1.434041 0.000000
|
||
|
================ ============ ============ ============ ============
|
||
|
|
||
|
Sorting the map
|
||
|
AO integrals provided:
|
||
|
Size of AO map : 7839.16673469543 MB
|
||
|
Number of AO integrals : 649659961
|
||
|
cpu time : 8039.60849600000 s
|
||
|
wall time : 127.908895969391 s ( x 62.8541778511161 )
|
||
|
|
||
|
AO -> MO integrals transformation
|
||
|
---------------------------------
|
||
|
|
||
|
Read mo_coef
|
||
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 6.645981 GB ] [ VIRT MEM : 13.285618 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 128.241713 s ] [ CPU TIME: 8052.123815 s ] <<<<< ..
|
||
|
|
||
|
Buffers : 527.9827 MB / core
|
||
|
22.81250 % in 94.4237120151520 s 10671.7891731262 MB
|
||
|
36.56250 % in 168.260272026062 s 11177.5631942749 MB
|
||
|
59.37500 % in 261.578640937805 s 11115.1976623535 MB
|
||
|
86.87500 % in 342.193333148956 s 10926.3374748230 MB
|
||
|
Molecular integrals provided:
|
||
|
Size of MO map 10828.4346427917 MB
|
||
|
Number of MO integrals: 560270739
|
||
|
cpu time : 24227.3469990000 s
|
||
|
wall time : 372.686296939850 s ( x 65.0073458507389 )
|
||
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 21.536396 GB ] [ VIRT MEM : 28.234184 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 500.763505 s ] [ CPU TIME: 32277.295287 s ] <<<<< ..
|
||
|
|
||
|
* mo_label Natural
|
||
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 21.536396 GB ] [ VIRT MEM : 28.234184 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 500.768776 s ] [ CPU TIME: 32277.648109 s ] <<<<< ..
|
||
|
|
||
|
* Number of determinants 22152680
|
||
|
* Dimension of the psi arrays 22152680
|
||
|
Read psi_coef 22152680 2
|
||
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 22.193897 GB ] [ VIRT MEM : 28.895325 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 587.179340 s ] [ CPU TIME: 33347.362786 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 22.193897 GB ] [ VIRT MEM : 28.895325 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 587.179842 s ] [ CPU TIME: 33347.363157 s ] <<<<< ..
|
||
|
|
||
|
Read psi_det
|
||
|
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.494057 GB ] [ VIRT MEM : 32.197090 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 993.897762 s ] [ CPU TIME: 38466.736886 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.494129 GB ] [ VIRT MEM : 32.197090 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 993.956102 s ] [ CPU TIME: 38467.968545 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 25.494129 GB ] [ VIRT MEM : 32.197090 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 993.956742 s ] [ CPU TIME: 38468.012080 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 27.224052 GB ] [ VIRT MEM : 33.930984 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 997.116703 s ] [ CPU TIME: 38573.461900 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 27.198231 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 997.147830 s ] [ CPU TIME: 38575.517337 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: variance_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 997.148468 s ] [ CPU TIME: 38575.563029 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 997.149966 s ] [ CPU TIME: 38575.667277 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 997.150633 s ] [ CPU TIME: 38575.715118 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 997.151986 s ] [ CPU TIME: 38575.809723 s ] <<<<< ..
|
||
|
|
||
|
Read n_states_diag
|
||
|
* Number of unique beta determinants 1643622
|
||
|
* Number of unique alpha determinants 1643622
|
||
|
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.490635 GB ] [ VIRT MEM : 42.530506 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1016.717158 s ] [ CPU TIME: 38970.168809 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.490635 GB ] [ VIRT MEM : 42.530506 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1016.732224 s ] [ CPU TIME: 38971.206955 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.494038 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1016.790878 s ] [ CPU TIME: 38975.293632 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.494038 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1016.791558 s ] [ CPU TIME: 38975.340871 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.496029 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1016.804248 s ] [ CPU TIME: 38976.233692 s ] <<<<< ..
|
||
|
|
||
|
Providing the one-electron integrals
|
||
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 34.496029 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 1016.827532 s ] [ CPU TIME: 38977.882654 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12667.736646 s ] [ CPU TIME: 835661.879947 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12667.791062 s ] [ CPU TIME: 835661.880907 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12667.826478 s ] [ CPU TIME: 835661.882048 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12667.826680 s ] [ CPU TIME: 835661.882193 s ] <<<<< ..
|
||
|
|
||
|
* Nuclear repulsion energy 98.83857163661575
|
||
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12667.854478 s ] [ CPU TIME: 835661.883026 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 39.705387 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12670.099991 s ] [ CPU TIME: 835697.223077 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 39.705387 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12670.113332 s ] [ CPU TIME: 835697.223610 s ] <<<<< ..
|
||
|
|
||
|
* Target maximum memory (GB) 170
|
||
|
* Number of occupation patterns 1404063
|
||
|
|
||
|
.. >>>>> [ RES MEM : 39.705772 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12670.625030 s ] [ CPU TIME: 835733.836480 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 39.705772 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12670.675900 s ] [ CPU TIME: 835737.440154 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.365891 GB ] [ VIRT MEM : 52.085777 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12671.245501 s ] [ CPU TIME: 835748.062037 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12671.910614 s ] [ CPU TIME: 835795.778382 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12671.953387 s ] [ CPU TIME: 835798.808661 s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12671.967088 s ] [ CPU TIME: 835799.779465 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 12671.967372 s ] [ CPU TIME: 835799.800218 s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 22152680
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 36.87972166761756
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
1 -154.3092691023 0.001483 0.427E-02 -154.1587910945 0.002188 0.359E-02
|
||
|
2 -154.3225684663 0.000148 0.521E-03 -154.1720467679 0.000281 0.482E-03
|
||
|
3 -154.3235742169 0.000030 0.667E-04 -154.1727970546 0.000073 0.550E-04
|
||
|
4 -154.3237385580 0.000006 0.973E-05 -154.1729177649 0.000019 0.810E-05
|
||
|
5 -154.3237667923 0.000001 0.167E-05 -154.1729408821 0.000004 0.223E-05
|
||
|
6 -154.3237717960 0.000000 0.292E-06 -154.1729465054 0.000001 0.594E-06
|
||
|
7 -154.3237727870 0.000000 0.585E-07 -154.1729483640 0.000000 0.188E-06
|
||
|
8 -154.3237729982 0.000000 0.141E-07 -154.1729489657 0.000000 0.578E-07
|
||
|
9 -154.3237730479 0.000000 0.351E-08 -154.1729491499 0.000000 0.202E-07
|
||
|
10 -154.3237730602 0.000000 0.101E-08 -154.1729492113 0.000000 0.599E-08
|
||
|
11 -154.3237730636 0.000000 0.281E-09 -154.1729492307 0.000000 0.168E-08
|
||
|
12 -154.3237730646 0.000000 0.766E-10 -154.1729492364 0.000000 0.493E-09
|
||
|
13 -154.3237730648 0.000000 0.217E-10 -154.1729492380 0.000000 0.146E-09
|
||
|
14 -154.3237730649 -0.000000 0.552E-11 -154.1729492385 0.000000 0.393E-10
|
||
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 66.022968 GB ] [ VIRT MEM : 77.694660 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 173660.629727 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 40.440277 GB ] [ VIRT MEM : 52.110168 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 173663.093204 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Energy of state 1 -154.3237730649148
|
||
|
* S^2 of state 1 -0.1235748733453803E-10
|
||
|
* Energy of state 2 -154.1729492385172
|
||
|
* S^2 of state 2 0.1113671940842303E-09
|
||
|
* Saved determinants 22152680
|
||
|
--------------------------------------------------------------------------------
|
||
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 38.459435 GB ] [ VIRT MEM : 50.128719 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 174211.789088 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000 1.000000
|
||
|
# Total weight 1.000000 1.071104
|
||
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 38.459435 GB ] [ VIRT MEM : 50.128719 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 174211.864921 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 37.452557 GB ] [ VIRT MEM : 44.175735 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 174222.809561 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
|
||
|
.. >>>>> [ RES MEM : 37.452557 GB ] [ VIRT MEM : 44.175735 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 174222.812743 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 21979337
|
||
|
|
||
|
.. >>>>> [ RES MEM : 37.452557 GB ] [ VIRT MEM : 44.175735 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 174222.860853 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 21979337
|
||
|
* Number of comb teeth 100
|
||
|
* Number of core MOs 4
|
||
|
* pt2_n_tasks_max 384
|
||
|
* PT2 Energy denominator -154.3237730649148
|
||
|
* PT2 Energy denominator -154.1729492385172
|
||
|
|
||
|
.. >>>>> [ RES MEM : 56.422596 GB ] [ VIRT MEM : 63.168301 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 174252.632958 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 21681882
|
||
|
|
||
|
.. >>>>> [ RES MEM : 56.422596 GB ] [ VIRT MEM : 63.168301 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 174252.677850 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 21681882
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
* Number of tasks 22013539
|
||
|
* Number of fragmented tasks 9929
|
||
|
* Number of threads for PT2 23
|
||
|
* Memory (Gb) 112.8176743616909
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
* Number of virtual MOs 0
|
||
|
* Number of active MOs 272
|
||
|
Active MOs:
|
||
|
5 6 7 8 9 10
|
||
|
11 12 13 14 15 16
|
||
|
17 18 19 20 21 22
|
||
|
23 24 25 26 27 28
|
||
|
29 30 31 32 33 34
|
||
|
35 36 37 38 39 40
|
||
|
41 42 43 44 45 46
|
||
|
47 48 49 50 51 52
|
||
|
53 54 55 56 57 58
|
||
|
59 60 61 62 63 64
|
||
|
65 66 67 68 69 70
|
||
|
71 72 73 74 75 76
|
||
|
77 78 79 80 81 82
|
||
|
83 84 85 86 87 88
|
||
|
89 90 91 92 93 94
|
||
|
95 96 97 98 99 100
|
||
|
101 102 103 104 105 106
|
||
|
107 108 109 110 111 112
|
||
|
113 114 115 116 117 118
|
||
|
119 120 121 122 123 124
|
||
|
125 126 127 128 129 130
|
||
|
131 132 133 134 135 136
|
||
|
137 138 139 140 141 142
|
||
|
143 144 145 146 147 148
|
||
|
149 150 151 152 153 154
|
||
|
155 156 157 158 159 160
|
||
|
161 162 163 164 165 166
|
||
|
167 168 169 170 171 172
|
||
|
173 174 175 176 177 178
|
||
|
179 180 181 182 183 184
|
||
|
185 186 187 188 189 190
|
||
|
191 192 193 194 195 196
|
||
|
197 198 199 200 201 202
|
||
|
203 204 205 206 207 208
|
||
|
209 210 211 212 213 214
|
||
|
215 216 217 218 219 220
|
||
|
221 222 223 224 225 226
|
||
|
227 228 229 230 231 232
|
||
|
233 234 235 236 237 238
|
||
|
239 240 241 242 243 244
|
||
|
245 246 247 248 249 250
|
||
|
251 252 253 254 255 256
|
||
|
257 258 259 260 261 262
|
||
|
263 264 265 266 267 268
|
||
|
269 270 271 272 273 274
|
||
|
275 276
|
||
|
* Number of inactive MOs 0
|
||
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 116.425201 GB ] [ VIRT MEM : 127.218468 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 174331.991603 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
3 -154.3943793196 0.145E-02 0.4784422754 0.0111427018 16985.4161
|
||
|
4 -154.3939501839 0.108E-02 0.4741618330 0.0111086055 20234.9772
|
||
|
5 -154.3933238118 0.103E-02 0.4687346326 0.0110403942 21237.1668
|
||
|
6 -154.3928116616 0.998E-03 0.4657062302 0.0109468484 23789.5678
|
||
|
7 -154.3930197419 0.863E-03 0.4669796830 0.0109745640 26781.1772
|
||
|
8 -154.3925552788 0.891E-03 0.4642045292 0.0108985470 28090.3910
|
||
|
9 -154.3932126746 0.999E-03 0.4681708223 0.0110081939 30615.2664
|
||
|
11 -154.3933239790 0.810E-03 0.4689531212 0.0110269373 30710.0682
|
||
|
12 -154.3935913860 0.778E-03 0.4709274592 0.0110648147 32219.1181
|
||
|
13 -154.3934106187 0.737E-03 0.4699316245 0.0110326165 33614.2497
|
||
|
14 -154.3937265502 0.754E-03 0.4716611881 0.0110895535 34897.4456
|
||
|
15 -154.3934881674 0.742E-03 0.4701478081 0.0110522105 36094.3170
|
||
|
17 -154.3938475430 0.670E-03 0.4720559675 0.0111172282 36609.4485
|
||
|
18 -154.3941627314 0.708E-03 0.4737228190 0.0111793793 37349.0612
|
||
|
19 -154.3941263928 0.668E-03 0.4740114334 0.0111638884 39219.4802
|
||
|
20 -154.3942349959 0.643E-03 0.4744355678 0.0111888690 41466.3280
|
||
|
21 -154.3942849996 0.612E-03 0.4746934465 0.0111991850 42322.0976
|
||
|
23 -154.3943185161 0.566E-03 0.4747423049 0.0112058276 42865.7044
|
||
|
24 -154.3944763869 0.564E-03 0.4756630468 0.0112319381 44032.9222
|
||
|
25 -154.3945988144 0.554E-03 0.4765289195 0.0112506966 44712.3805
|
||
|
27 -154.3945218997 0.526E-03 0.4759518643 0.0112417063 46434.7199
|
||
|
28 -154.3945445777 0.507E-03 0.4760459240 0.0112452772 47702.8030
|
||
|
29 -154.3947663452 0.536E-03 0.4772454905 0.0112852824 49051.9893
|
||
|
30 -154.3948022381 0.519E-03 0.4777878268 0.0112839932 50215.8522
|
||
|
31 -154.3947237636 0.514E-03 0.4774418367 0.0112671733 51000.9429
|
||
|
32 -154.3948395580 0.518E-03 0.4779389912 0.0112910638 51848.8336
|
||
|
33 -154.3949927707 0.525E-03 0.4788789860 0.0113158147 52396.7664
|
||
|
34 -154.3949736704 0.509E-03 0.4787750726 0.0113122437 54088.0069
|
||
|
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||
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||
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||
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||
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||
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||
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||
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147 -154.3953685732 0.231E-03 0.4802482796 0.0113958207 **********
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148 -154.3953588822 0.230E-03 0.4801780498 0.0113946239 **********
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206 -154.3951060885 0.196E-03 0.4783533337 0.0113588252 **********
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211 -154.3951185025 0.193E-03 0.4784959644 0.0113590238 **********
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212 -154.3951004963 0.193E-03 0.4783974089 0.0113557896 **********
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213 -154.3950912610 0.192E-03 0.4783337079 0.0113544742 **********
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215 -154.3951074615 0.190E-03 0.4784360728 0.0113570755 **********
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216 -154.3951065009 0.190E-03 0.4784349442 0.0113567693 **********
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218 -154.3951138096 0.188E-03 0.4784530970 0.0113582690 **********
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220 -154.3951532146 0.190E-03 0.4786406908 0.0113659557 **********
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221 -154.3951371445 0.189E-03 0.4785420994 0.0113634020 **********
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222 -154.3951363984 0.189E-03 0.4785676486 0.0113627459 **********
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223 -154.3951450544 0.188E-03 0.4786202360 0.0113641818 **********
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224 -154.3951451953 0.187E-03 0.4786101008 0.0113644289 **********
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226 -154.3951445289 0.185E-03 0.4786092561 0.0113640582 **********
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227 -154.3951283203 0.185E-03 0.4784942832 0.0113617162 **********
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239 -154.3952410529 0.180E-03 0.4792669153 0.0113791627 **********
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242 -154.3952633068 0.179E-03 0.4794128932 0.0113827391 **********
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243 -154.3952488342 0.178E-03 0.4793386817 0.0113800089 **********
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244 -154.3952433907 0.178E-03 0.4792767081 0.0113797183 **********
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245 -154.3952553082 0.177E-03 0.4793529212 0.0113816357 **********
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252 -154.3952591591 0.176E-03 0.4793736694 0.0113823766 **********
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253 -154.3952646310 0.175E-03 0.4794266774 0.0113829014 **********
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254 -154.3952606903 0.175E-03 0.4793735361 0.0113828256 **********
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256 -154.3952729178 0.174E-03 0.4794461160 0.0113847891 **********
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257 -154.3952734719 0.173E-03 0.4794280676 0.0113855017 **********
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259 -154.3952675805 0.172E-03 0.4794096009 0.0113841270 **********
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260 -154.3952671692 0.172E-03 0.4794118667 0.0113842141 **********
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|
263 -154.3952190150 0.170E-03 0.4790651056 0.0113773189 **********
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|
265 -154.3952107354 0.169E-03 0.4790313085 0.0113755514 **********
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266 -154.3952224754 0.169E-03 0.4791092292 0.0113773847 **********
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268 -154.3952218056 0.168E-03 0.4790991519 0.0113773850 **********
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|
269 -154.3952082759 0.167E-03 0.4790041300 0.0113752528 **********
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270 -154.3952057164 0.167E-03 0.4789684207 0.0113752451 **********
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271 -154.3952091985 0.166E-03 0.4789889392 0.0113757780 **********
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272 -154.3952083052 0.166E-03 0.4789636743 0.0113759965 **********
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275 -154.3951998256 0.164E-03 0.4788954935 0.0113749647 **********
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277 -154.3952013945 0.163E-03 0.4788840430 0.0113757578 **********
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281 -154.3952258380 0.163E-03 0.4790198420 0.0113802014 **********
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284 -154.3952251218 0.162E-03 0.4789992573 0.0113804692 **********
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286 -154.3952325110 0.161E-03 0.4790588705 0.0113815475 **********
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288 -154.3952231279 0.160E-03 0.4789772868 0.0113805063 **********
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289 -154.3952232339 0.160E-03 0.4789698389 0.0113807901 **********
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290 -154.3952120681 0.159E-03 0.4788973583 0.0113789895 **********
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292 -154.3951971449 0.159E-03 0.4788060551 0.0113764398 **********
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299 -154.3951836259 0.157E-03 0.4786524823 0.0113759147 **********
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302 -154.3952005478 0.156E-03 0.4787932391 0.0113780170 **********
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305 -154.3952067686 0.155E-03 0.4787990857 0.0113796283 **********
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306 -154.3951987894 0.155E-03 0.4787566276 0.0113782669 **********
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307 -154.3951876360 0.155E-03 0.4786926450 0.0113763427 **********
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308 -154.3951809912 0.154E-03 0.4786489941 0.0113752927 **********
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310 -154.3951776970 0.154E-03 0.4786162958 0.0113750473 **********
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311 -154.3951714175 0.154E-03 0.4785807315 0.0113739358 **********
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312 -154.3951682883 0.152E-03 0.4785867584 0.0113726297 **********
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314 -154.3951485298 0.152E-03 0.4784615614 0.0113695337 **********
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316 -154.3951627188 0.153E-03 0.4785602262 0.0113715431 **********
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317 -154.3951713614 0.153E-03 0.4786087056 0.0113730210 **********
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318 -154.3951759379 0.153E-03 0.4786188638 0.0113741723 **********
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324 -154.3951586196 0.150E-03 0.4784945854 0.0113716271 **********
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325 -154.3951714194 0.150E-03 0.4785679551 0.0113738251 **********
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327 -154.3951698389 0.150E-03 0.4785453526 0.0113737197 **********
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328 -154.3951762990 0.149E-03 0.4786080496 0.0113741673 **********
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329 -154.3951756762 0.149E-03 0.4786157354 0.0113738227 **********
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331 -154.3951698955 0.148E-03 0.4785674210 0.0113732834 **********
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342 -154.3951243820 0.143E-03 0.4782633902 0.0113664550 **********
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343 -154.3951209605 0.143E-03 0.4782334632 0.0113660290 **********
|
||
|
344 -154.3951148835 0.143E-03 0.4782061302 0.0113648279 **********
|
||
|
346 -154.3951155901 0.142E-03 0.4781929571 0.0113653024 **********
|
||
|
347 -154.3951015438 0.142E-03 0.4780909510 0.0113632420 **********
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
|
||
|
.. >>>>> [ RES MEM : 61.091259 GB ] [ VIRT MEM : 71.709869 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 321062.874714 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 21805517
|
||
|
|
||
|
.. >>>>> [ RES MEM : 61.091259 GB ] [ VIRT MEM : 71.709869 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 321062.919935 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 21805517
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
* Number of tasks 22222591
|
||
|
* Number of fragmented tasks 13113
|
||
|
* Number of threads for PT2 22
|
||
|
* Memory (Gb) 108.4118082023785
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
3 -154.2420147584 0.123E-02 0.4632671553 0.0110314100 19684.3516
|
||
|
4 -154.2431361503 0.143E-02 0.4696206091 0.0112363204 23570.4658
|
||
|
5 -154.2438645641 0.138E-02 0.4745301101 0.0113507908 25270.1297
|
||
|
6 -154.2438936935 0.112E-02 0.4757802099 0.0113222662 28089.3978
|
||
|
7 -154.2441681990 0.981E-03 0.4763822062 0.0113881539 30688.2094
|
||
|
8 -154.2447775437 0.107E-02 0.4801712921 0.0114954049 32832.2913
|
||
|
9 -154.2448651968 0.934E-03 0.4803132343 0.0115246143 35738.4832
|
||
|
10 -154.2455424219 0.109E-02 0.4837187767 0.0116576932 36329.7184
|
||
|
11 -154.2456385745 0.984E-03 0.4838077901 0.0116873438 37803.0839
|
||
|
12 -154.2451362399 0.103E-02 0.4802672277 0.0116184239 39251.4187
|
||
|
13 -154.2449602244 0.980E-03 0.4802565311 0.0115640184 40508.7248
|
||
|
14 -154.2448201843 0.917E-03 0.4792214721 0.0115477011 42552.4708
|
||
|
15 -154.2450076416 0.882E-03 0.4800834576 0.0115844085 44319.4972
|
||
|
16 -154.2449967001 0.824E-03 0.4797260377 0.0115919344 44526.7423
|
||
|
17 -154.2449094547 0.778E-03 0.4789925586 0.0115823296 45787.0617
|
||
|
18 -154.2448488649 0.735E-03 0.4788306031 0.0115688081 46373.4443
|
||
|
19 -154.2448020168 0.696E-03 0.4786828336 0.0115572406 48687.2937
|
||
|
20 -154.2445509200 0.707E-03 0.4769987979 0.0115162341 50718.8723
|
||
|
21 -154.2446265373 0.677E-03 0.4773363319 0.0115332448 51120.4183
|
||
|
22 -154.2446032038 0.642E-03 0.4773790283 0.0115255759 52431.4893
|
||
|
23 -154.2447303673 0.627E-03 0.4781652281 0.0115462979 54652.4727
|
||
|
24 -154.2447955831 0.595E-03 0.4789266456 0.0115500741 54691.3601
|
||
|
25 -154.2446809467 0.582E-03 0.4782072349 0.0115323247 55453.9336
|
||
|
26 -154.2445616015 0.572E-03 0.4779083800 0.0115036730 55888.9423
|
||
|
27 -154.2445884223 0.552E-03 0.4782148135 0.0115044957 58290.7686
|
||
|
28 -154.2446536090 0.536E-03 0.4785288226 0.0115180606 61196.6474
|
||
|
29 -154.2447630835 0.529E-03 0.4789938242 0.0115418560 62361.2430
|
||
|
30 -154.2448634643 0.521E-03 0.4797071401 0.0115580649 63629.5036
|
||
|
31 -154.2447912108 0.509E-03 0.4795809058 0.0115394527 64549.8458
|
||
|
32 -154.2448895600 0.490E-03 0.4802719699 0.0115547415 66089.8126
|
||
|
33 -154.2448956291 0.475E-03 0.4801475015 0.0115596814 66579.7389
|
||
|
34 -154.2449550171 0.465E-03 0.4804231339 0.0115716280 68546.0751
|
||
|
35 -154.2450046048 0.451E-03 0.4808701942 0.0115760881 70770.9206
|
||
|
37 -154.2450099354 0.428E-03 0.4806241716 0.0115836422 71194.0719
|
||
|
38 -154.2450352212 0.417E-03 0.4806888029 0.0115902247 71568.8509
|
||
|
39 -154.2448849129 0.426E-03 0.4798459671 0.0115627633 72757.2059
|
||
|
40 -154.2449295044 0.417E-03 0.4800754610 0.0115697941 73117.6301
|
||
|
41 -154.2448597846 0.413E-03 0.4796554726 0.0115575137 74634.6866
|
||
|
42 -154.2449141312 0.403E-03 0.4799996479 0.0115672668 76296.3327
|
||
|
43 -154.2450069330 0.404E-03 0.4806337146 0.0115805530 77979.5186
|
||
|
45 -154.2450791795 0.416E-03 0.4813015173 0.0115872721 78489.6080
|
||
|
46 -154.2449485726 0.427E-03 0.4806970574 0.0115606510 79982.3412
|
||
|
47 -154.2448861264 0.424E-03 0.4802671023 0.0115504028 80106.6501
|
||
|
48 -154.2449936920 0.429E-03 0.4809862299 0.0115673397 81575.5661
|
||
|
49 -154.2449915182 0.420E-03 0.4810631440 0.0115657273 81845.2724
|
||
|
50 -154.2450319833 0.413E-03 0.4812317738 0.0115741807 83173.1351
|
||
|
51 -154.2450105567 0.399E-03 0.4811407782 0.0115694986 83628.3578
|
||
|
52 -154.2451246886 0.408E-03 0.4817422656 0.0115915623 84503.8471
|
||
|
54 -154.2451145827 0.410E-03 0.4816808872 0.0115894051 86313.5955
|
||
|
56 -154.2450128741 0.403E-03 0.4809452783 0.0115751225 87772.1533
|
||
|
59 -154.2450040638 0.384E-03 0.4809053597 0.0115741082 88307.7465
|
||
|
61 -154.2450141830 0.377E-03 0.4809371331 0.0115768815 90786.1216
|
||
|
64 -154.2450910197 0.373E-03 0.4813521372 0.0115908642 91628.7084
|
||
|
68 -154.2450433693 0.369E-03 0.4812251479 0.0115785948 92486.4769
|
||
|
69 -154.2450504143 0.364E-03 0.4811960928 0.0115811967 93349.4836
|
||
|
70 -154.2450359565 0.357E-03 0.4810132805 0.0115805691 95053.7092
|
||
|
74 -154.2449891052 0.347E-03 0.4805829272 0.0115752211 95823.4005
|
||
|
75 -154.2450536076 0.353E-03 0.4809730370 0.0115864175 96151.3428
|
||
|
76 -154.2450805579 0.349E-03 0.4811600370 0.0115903897 96710.6728
|
||
|
77 -154.2450139896 0.351E-03 0.4806825250 0.0115816133 97523.3170
|
||
|
78 -154.2450715982 0.351E-03 0.4811287215 0.0115885008 97946.9172
|
||
|
79 -154.2450448577 0.348E-03 0.4810235352 0.0115831220 98225.9288
|
||
|
80 -154.2450518472 0.344E-03 0.4810651922 0.0115843408 99465.9139
|
||
|
81 -154.2450474888 0.339E-03 0.4810901775 0.0115826120 99529.9104
|
||
|
82 -154.2450940683 0.338E-03 0.4813922108 0.0115902724 **********
|
||
|
83 -154.2450532821 0.337E-03 0.4810998276 0.0115836969 **********
|
||
|
84 -154.2451201232 0.339E-03 0.4815738882 0.0115932757 **********
|
||
|
86 -154.2451257444 0.333E-03 0.4814995244 0.0115961959 **********
|
||
|
87 -154.2451556389 0.332E-03 0.4817541091 0.0115992598 **********
|
||
|
88 -154.2451625323 0.329E-03 0.4817834164 0.0116008184 **********
|
||
|
89 -154.2451653091 0.325E-03 0.4817136460 0.0116032853 **********
|
||
|
90 -154.2451973098 0.323E-03 0.4819655123 0.0116080022 **********
|
||
|
91 -154.2452527170 0.324E-03 0.4823296797 0.0116163868 **********
|
||
|
93 -154.2454227503 0.349E-03 0.4832189624 0.0116483976 **********
|
||
|
94 -154.2453916064 0.347E-03 0.4831020538 0.0116415630 **********
|
||
|
95 -154.2454370712 0.346E-03 0.4833316104 0.0116502304 **********
|
||
|
96 -154.2454166145 0.344E-03 0.4832356442 0.0116461427 **********
|
||
|
97 -154.2453996930 0.341E-03 0.4831581508 0.0116424291 **********
|
||
|
98 -154.2454147995 0.338E-03 0.4832899495 0.0116437866 **********
|
||
|
100 -154.2454362698 0.336E-03 0.4834325901 0.0116465997 **********
|
||
|
103 -154.2453803820 0.324E-03 0.4830397459 0.0116385615 **********
|
||
|
104 -154.2454485118 0.328E-03 0.4834327497 0.0116503661 **********
|
||
|
105 -154.2454873833 0.327E-03 0.4836636111 0.0116568599 **********
|
||
|
106 -154.2455360184 0.328E-03 0.4839600052 0.0116649592 **********
|
||
|
107 -154.2455607683 0.326E-03 0.4840492777 0.0116701078 **********
|
||
|
109 -154.2456461576 0.327E-03 0.4845096385 0.0116856349 **********
|
||
|
110 -154.2456804364 0.324E-03 0.4847933661 0.0116894243 **********
|
||
|
111 -154.2457129505 0.322E-03 0.4849314544 0.0116962683 **********
|
||
|
112 -154.2457198039 0.320E-03 0.4849428792 0.0116980023 **********
|
||
|
113 -154.2457265552 0.317E-03 0.4850004680 0.0116986033 **********
|
||
|
114 -154.2457208877 0.314E-03 0.4849500918 0.0116979696 **********
|
||
|
115 -154.2457441599 0.312E-03 0.4850394447 0.0117028613 **********
|
||
|
117 -154.2457439192 0.305E-03 0.4850114525 0.0117035564 **********
|
||
|
120 -154.2457643677 0.300E-03 0.4850786043 0.0117081691 **********
|
||
|
121 -154.2457875995 0.299E-03 0.4852151463 0.0117126184 **********
|
||
|
122 -154.2458277886 0.299E-03 0.4855159018 0.0117181777 **********
|
||
|
123 -154.2458007369 0.298E-03 0.4853964701 0.0117124983 **********
|
||
|
124 -154.2458582037 0.298E-03 0.4857187864 0.0117229962 **********
|
||
|
125 -154.2458631866 0.296E-03 0.4857376268 0.0117236916 **********
|
||
|
126 -154.2459013058 0.296E-03 0.4859641060 0.0117302683 **********
|
||
|
127 -154.2459696374 0.301E-03 0.4863245089 0.0117428553 **********
|
||
|
128 -154.2459417995 0.300E-03 0.4861738883 0.0117376769 **********
|
||
|
129 -154.2459882707 0.302E-03 0.4864713351 0.0117455740 **********
|
||
|
131 -154.2460339193 0.301E-03 0.4867365152 0.0117534734 **********
|
||
|
132 -154.2459958766 0.300E-03 0.4864703664 0.0117480399 **********
|
||
|
134 -154.2460072121 0.297E-03 0.4865220368 0.0117504228 **********
|
||
|
135 -154.2459818080 0.296E-03 0.4863713395 0.0117461217 **********
|
||
|
136 -154.2459546898 0.295E-03 0.4861758901 0.0117422130 **********
|
||
|
137 -154.2459277712 0.294E-03 0.4860435748 0.0117370230 **********
|
||
|
138 -154.2459175940 0.292E-03 0.4859634047 0.0117361148 **********
|
||
|
139 -154.2459182976 0.290E-03 0.4859664507 0.0117361404 **********
|
||
|
141 -154.2459095553 0.285E-03 0.4859128015 0.0117345545 **********
|
||
|
142 -154.2458946050 0.283E-03 0.4858273407 0.0117319141 **********
|
||
|
143 -154.2458590093 0.283E-03 0.4855948629 0.0117263173 **********
|
||
|
144 -154.2459059224 0.285E-03 0.4858487003 0.0117350931 **********
|
||
|
145 -154.2459160907 0.283E-03 0.4859472411 0.0117358088 **********
|
||
|
146 -154.2458966112 0.281E-03 0.4858618404 0.0117315294 **********
|
||
|
147 -154.2458935250 0.279E-03 0.4857962969 0.0117320403 **********
|
||
|
148 -154.2459054987 0.277E-03 0.4859293920 0.0117327396 **********
|
||
|
149 -154.2458974453 0.276E-03 0.4858484592 0.0117321756 **********
|
||
|
150 -154.2458904264 0.274E-03 0.4857983808 0.0117312446 **********
|
||
|
152 -154.2458596576 0.271E-03 0.4855794627 0.0117269565 **********
|
||
|
153 -154.2458249376 0.267E-03 0.4853406115 0.0117214733 **********
|
||
|
154 -154.2458242723 0.266E-03 0.4853125944 0.0117218537 **********
|
||
|
155 -154.2458723886 0.268E-03 0.4856283988 0.0117292125 **********
|
||
|
156 -154.2458754468 0.267E-03 0.4856878112 0.0117288267 **********
|
||
|
157 -154.2458721044 0.265E-03 0.4856810245 0.0117277724 **********
|
||
|
158 -154.2458935015 0.264E-03 0.4857620128 0.0117327185 **********
|
||
|
159 -154.2458879313 0.262E-03 0.4857325369 0.0117316421 **********
|
||
|
160 -154.2458864506 0.262E-03 0.4856928282 0.0117316602 **********
|
||
|
163 -154.2458807298 0.261E-03 0.4856535320 0.0117307640 **********
|
||
|
165 -154.2459090994 0.259E-03 0.4857905235 0.0117364793 **********
|
||
|
167 -154.2458877846 0.257E-03 0.4856090911 0.0117337440 **********
|
||
|
168 -154.2458294314 0.254E-03 0.4852171558 0.0117244951 **********
|
||
|
169 -154.2458133747 0.253E-03 0.4851163427 0.0117220351 **********
|
||
|
170 -154.2458249219 0.252E-03 0.4852157159 0.0117232304 **********
|
||
|
171 -154.2458037727 0.252E-03 0.4850664889 0.0117198954 **********
|
||
|
172 -154.2457902083 0.250E-03 0.4850049448 0.0117170690 **********
|
||
|
173 -154.2458115542 0.250E-03 0.4850952272 0.0117216217 **********
|
||
|
174 -154.2457990556 0.249E-03 0.4850228441 0.0117193616 **********
|
||
|
175 -154.2458108276 0.250E-03 0.4851914267 0.0117191899 **********
|
||
|
176 -154.2457894203 0.249E-03 0.4850367995 0.0117162156 **********
|
||
|
177 -154.2457932137 0.248E-03 0.4850485758 0.0117171378 **********
|
||
|
181 -154.2457718322 0.246E-03 0.4849272126 0.0117130877 **********
|
||
|
182 -154.2457518648 0.245E-03 0.4848191842 0.0117092450 **********
|
||
|
183 -154.2457680181 0.245E-03 0.4848962955 0.0117123436 **********
|
||
|
184 -154.2457500746 0.244E-03 0.4847910095 0.0117092111 **********
|
||
|
185 -154.2457757958 0.243E-03 0.4849243985 0.0117140768 **********
|
||
|
186 -154.2457608540 0.242E-03 0.4848356423 0.0117115512 **********
|
||
|
188 -154.2457556558 0.239E-03 0.4848390201 0.0117099127 **********
|
||
|
190 -154.2457741256 0.239E-03 0.4849220502 0.0117134330 **********
|
||
|
191 -154.2457681864 0.238E-03 0.4848902724 0.0117126014 **********
|
||
|
192 -154.2457454892 0.238E-03 0.4847263985 0.0117093719 **********
|
||
|
193 -154.2457828700 0.239E-03 0.4849310337 0.0117160862 **********
|
||
|
194 -154.2457794423 0.238E-03 0.4849033221 0.0117157310 **********
|
||
|
196 -154.2457651640 0.237E-03 0.4848581087 0.0117124680 **********
|
||
|
202 -154.2458849878 0.238E-03 0.4857543761 0.0117288285 **********
|
||
|
203 -154.2458883675 0.237E-03 0.4857563384 0.0117299214 **********
|
||
|
204 -154.2458999948 0.236E-03 0.4858224821 0.0117318879 **********
|
||
|
205 -154.2459013988 0.235E-03 0.4858368844 0.0117318926 **********
|
||
|
207 -154.2459079750 0.237E-03 0.4858621570 0.0117332389 **********
|
||
|
208 -154.2459237425 0.236E-03 0.4859820037 0.0117354002 **********
|
||
|
209 -154.2459347378 0.235E-03 0.4860534786 0.0117372766 **********
|
||
|
210 -154.2459553216 0.235E-03 0.4861781804 0.0117406767 **********
|
||
|
214 -154.2459327555 0.231E-03 0.4860594340 0.0117364719 **********
|
||
|
215 -154.2459289577 0.230E-03 0.4860492358 0.0117356752 **********
|
||
|
216 -154.2459243317 0.229E-03 0.4859922321 0.0117354894 **********
|
||
|
218 -154.2458978638 0.228E-03 0.4858301709 0.0117308657 **********
|
||
|
220 -154.2458843752 0.227E-03 0.4857479250 0.0117282890 **********
|
||
|
221 -154.2458960027 0.227E-03 0.4858677245 0.0117290675 **********
|
||
|
222 -154.2458878781 0.226E-03 0.4858351371 0.0117275102 **********
|
||
|
223 -154.2458691096 0.226E-03 0.4857286862 0.0117242136 **********
|
||
|
224 -154.2458600810 0.225E-03 0.4856781510 0.0117226387 **********
|
||
|
226 -154.2458384274 0.222E-03 0.4855478246 0.0117191465 **********
|
||
|
227 -154.2458344046 0.221E-03 0.4855385737 0.0117183203 **********
|
||
|
228 -154.2458319872 0.220E-03 0.4855089070 0.0117181507 **********
|
||
|
229 -154.2458527775 0.220E-03 0.4856288964 0.0117218894 **********
|
||
|
230 -154.2458871067 0.222E-03 0.4858429620 0.0117277248 **********
|
||
|
232 -154.2458377420 0.223E-03 0.4855606833 0.0117189825 **********
|
||
|
234 -154.2458393077 0.223E-03 0.4855166581 0.0117204279 **********
|
||
|
235 -154.2458154702 0.223E-03 0.4853660789 0.0117166662 **********
|
||
|
236 -154.2458099295 0.222E-03 0.4853429534 0.0117155890 **********
|
||
|
239 -154.2458271601 0.220E-03 0.4854533967 0.0117188338 **********
|
||
|
241 -154.2458042198 0.219E-03 0.4853206093 0.0117149471 **********
|
||
|
242 -154.2458220198 0.219E-03 0.4854408169 0.0117176746 **********
|
||
|
243 -154.2458183691 0.218E-03 0.4854110118 0.0117174366 **********
|
||
|
244 -154.2458016456 0.218E-03 0.4852949714 0.0117149642 **********
|
||
|
245 -154.2458247302 0.218E-03 0.4854536805 0.0117184183 **********
|
||
|
247 -154.2458150714 0.217E-03 0.4853680553 0.0117174602 **********
|
||
|
250 -154.2458226874 0.214E-03 0.4853917994 0.0117192082 **********
|
||
|
251 -154.2458091360 0.214E-03 0.4853171796 0.0117168305 **********
|
||
|
253 -154.2457972926 0.213E-03 0.4852640922 0.0117143943 **********
|
||
|
254 -154.2458202219 0.212E-03 0.4854231098 0.0117177609 **********
|
||
|
255 -154.2458246601 0.211E-03 0.4854701222 0.0117181230 **********
|
||
|
257 -154.2458267928 0.210E-03 0.4855092641 0.0117179665 **********
|
||
|
258 -154.2458143005 0.209E-03 0.4854392862 0.0117159436 **********
|
||
|
259 -154.2458209030 0.209E-03 0.4854812304 0.0117170042 **********
|
||
|
260 -154.2458439546 0.209E-03 0.4856401954 0.0117204584 **********
|
||
|
261 -154.2458383155 0.208E-03 0.4855924473 0.0117197370 **********
|
||
|
263 -154.2458440020 0.208E-03 0.4856106136 0.0117210628 **********
|
||
|
264 -154.2458470776 0.207E-03 0.4856624665 0.0117208039 **********
|
||
|
265 -154.2458521694 0.207E-03 0.4856932298 0.0117216920 **********
|
||
|
266 -154.2458465476 0.206E-03 0.4856781500 0.0117202913 **********
|
||
|
269 -154.2458639631 0.204E-03 0.4857902283 0.0117235585 **********
|
||
|
270 -154.2458639739 0.204E-03 0.4857611911 0.0117241863 **********
|
||
|
271 -154.2458892263 0.204E-03 0.4858828707 0.0117291117 **********
|
||
|
272 -154.2458840432 0.203E-03 0.4858311923 0.0117286211 **********
|
||
|
275 -154.2458952624 0.201E-03 0.4858821290 0.0117309171 **********
|
||
|
276 -154.2459067465 0.201E-03 0.4859428278 0.0117331009 **********
|
||
|
277 -154.2458917886 0.201E-03 0.4858441787 0.0117307132 **********
|
||
|
278 -154.2459051888 0.200E-03 0.4859153831 0.0117331935 **********
|
||
|
279 -154.2459096367 0.200E-03 0.4859522163 0.0117337297 **********
|
||
|
280 -154.2458897471 0.200E-03 0.4858450907 0.0117300247 **********
|
||
|
281 -154.2458940708 0.199E-03 0.4858739841 0.0117306675 **********
|
||
|
284 -154.2459265346 0.198E-03 0.4860626900 0.0117363812 **********
|
||
|
285 -154.2459311341 0.198E-03 0.4860831804 0.0117372467 **********
|
||
|
286 -154.2459525378 0.198E-03 0.4862182773 0.0117406557 **********
|
||
|
287 -154.2459496252 0.198E-03 0.4861816902 0.0117407722 **********
|
||
|
289 -154.2459765126 0.197E-03 0.4862980661 0.0117466888 **********
|
||
|
292 -154.2459536855 0.195E-03 0.4861816848 0.0117421996 **********
|
||
|
293 -154.2459528394 0.195E-03 0.4861708470 0.0117420450 **********
|
||
|
294 -154.2459580824 0.194E-03 0.4861787785 0.0117434222 **********
|
||
|
297 -154.2459619112 0.193E-03 0.4862195971 0.0117437325 **********
|
||
|
298 -154.2459665344 0.193E-03 0.4862224083 0.0117450498 **********
|
||
|
299 -154.2459470641 0.193E-03 0.4860842258 0.0117421054 **********
|
||
|
301 -154.2459567722 0.192E-03 0.4861596654 0.0117433611 **********
|
||
|
302 -154.2459608466 0.191E-03 0.4861681274 0.0117444830 **********
|
||
|
305 -154.2459697819 0.190E-03 0.4862007241 0.0117462586 **********
|
||
|
306 -154.2459437549 0.188E-03 0.4860497551 0.0117415515 **********
|
||
|
307 -154.2459400538 0.187E-03 0.4860185106 0.0117410674 **********
|
||
|
310 -154.2459424858 0.186E-03 0.4860202623 0.0117416878 **********
|
||
|
312 -154.2459345050 0.185E-03 0.4860034330 0.0117395687 **********
|
||
|
320 -154.2459546921 0.183E-03 0.4860809924 0.0117435397 **********
|
||
|
322 -154.2459467297 0.183E-03 0.4860146682 0.0117424415 **********
|
||
|
324 -154.2459563940 0.182E-03 0.4860816168 0.0117440366 **********
|
||
|
325 -154.2459580068 0.181E-03 0.4860779338 0.0117445883 **********
|
||
|
328 -154.2459740741 0.179E-03 0.4862884665 0.0117443031 **********
|
||
|
329 -154.2459699438 0.179E-03 0.4862605526 0.0117436639 **********
|
||
|
331 -154.2459592735 0.178E-03 0.4862374335 0.0117409113 **********
|
||
|
332 -154.2459502465 0.178E-03 0.4861831046 0.0117393731 **********
|
||
|
335 -154.2459422652 0.177E-03 0.4861101364 0.0117384300 **********
|
||
|
337 -154.2459273231 0.177E-03 0.4860190024 0.0117359119 **********
|
||
|
338 -154.2459523695 0.178E-03 0.4861738622 0.0117399992 **********
|
||
|
340 -154.2459664942 0.177E-03 0.4862908653 0.0117418850 **********
|
||
|
342 -154.2459869042 0.178E-03 0.4863983805 0.0117457170 **********
|
||
|
343 -154.2459705619 0.178E-03 0.4862837421 0.0117432258 **********
|
||
|
344 -154.2459674881 0.177E-03 0.4862660941 0.0117426726 **********
|
||
|
346 -154.2459420437 0.177E-03 0.4861038978 0.0117384243 **********
|
||
|
347 -154.2459319252 0.177E-03 0.4860584205 0.0117363810 **********
|
||
|
348 -154.2459377881 0.177E-03 0.4860836440 0.0117373977 **********
|
||
|
350 -154.2459121033 0.178E-03 0.4859283062 0.0117330905 **********
|
||
|
351 -154.2459070160 0.177E-03 0.4859077822 0.0117319962 **********
|
||
|
352 -154.2459062143 0.177E-03 0.4859104932 0.0117317168 **********
|
||
|
353 -154.2459013975 0.176E-03 0.4858802951 0.0117308944 **********
|
||
|
356 -154.2458993571 0.175E-03 0.4858580768 0.0117307764 **********
|
||
|
357 -154.2458820851 0.176E-03 0.4857609309 0.0117277021 **********
|
||
|
359 -154.2458929769 0.175E-03 0.4858401931 0.0117294238 **********
|
||
|
360 -154.2458890777 0.174E-03 0.4857928370 0.0117292449 **********
|
||
|
362 -154.2458835106 0.174E-03 0.4857704775 0.0117280816 **********
|
||
|
363 -154.2458855022 0.173E-03 0.4857866743 0.0117281998 **********
|
||
|
364 -154.2458759631 0.173E-03 0.4857194245 0.0117267621 **********
|
||
|
367 -154.2458668226 0.172E-03 0.4856624194 0.0117254332 **********
|
||
|
368 -154.2458682907 0.171E-03 0.4856787487 0.0117255238 **********
|
||
|
369 -154.2458809498 0.171E-03 0.4857470631 0.0117278867 **********
|
||
|
370 -154.2458944054 0.171E-03 0.4858210770 0.0117303962 **********
|
||
|
371 -154.2458612696 0.170E-03 0.4855720874 0.0117256983 **********
|
||
|
372 -154.2458510368 0.170E-03 0.4855269668 0.0117235910 **********
|
||
|
373 -154.2458462096 0.169E-03 0.4854953377 0.0117228050 **********
|
||
|
375 -154.2458405267 0.169E-03 0.4854925728 0.0117211213 **********
|
||
|
377 -154.2458451437 0.169E-03 0.4855390028 0.0117216753 **********
|
||
|
378 -154.2458508455 0.168E-03 0.4855610696 0.0117228239 **********
|
||
|
379 -154.2458456447 0.168E-03 0.4855446254 0.0117216147 **********
|
||
|
380 -154.2458446170 0.167E-03 0.4855405794 0.0117214192 **********
|
||
|
381 -154.2458386735 0.167E-03 0.4854949572 0.0117206025 **********
|
||
|
382 -154.2458368789 0.167E-03 0.4854695707 0.0117205881 **********
|
||
|
383 -154.2458380889 0.166E-03 0.4854426560 0.0117215692 **********
|
||
|
384 -154.2458525269 0.166E-03 0.4855172849 0.0117243114 **********
|
||
|
385 -154.2458487526 0.166E-03 0.4855102838 0.0117234140 **********
|
||
|
386 -154.2458480415 0.166E-03 0.4855063095 0.0117232505 **********
|
||
|
387 -154.2458479152 0.165E-03 0.4854969841 0.0117233300 **********
|
||
|
388 -154.2458432486 0.165E-03 0.4854778491 0.0117223162 **********
|
||
|
389 -154.2458481709 0.165E-03 0.4854977690 0.0117233622 **********
|
||
|
390 -154.2458390474 0.164E-03 0.4854307901 0.0117220646 **********
|
||
|
392 -154.2458334720 0.164E-03 0.4853975985 0.0117212168 **********
|
||
|
393 -154.2458384321 0.163E-03 0.4854412887 0.0117217380 **********
|
||
|
398 -154.2458097149 0.161E-03 0.4851677470 0.0117190417 **********
|
||
|
401 -154.2457960695 0.160E-03 0.4850847940 0.0117168082 **********
|
||
|
402 -154.2457956719 0.159E-03 0.4850638760 0.0117171226 **********
|
||
|
403 -154.2457941735 0.159E-03 0.4850602125 0.0117167792 **********
|
||
|
404 -154.2457915573 0.158E-03 0.4850499934 0.0117162474 **********
|
||
|
406 -154.2457882585 0.158E-03 0.4850518791 0.0117151696 **********
|
||
|
407 -154.2457782552 0.158E-03 0.4849793849 0.0117136263 **********
|
||
|
413 -154.2457395473 0.157E-03 0.4847508275 0.0117069104 **********
|
||
|
415 -154.2457373899 0.156E-03 0.4847461797 0.0117063590 **********
|
||
|
416 -154.2457426391 0.156E-03 0.4847685473 0.0117074758 **********
|
||
|
420 -154.2457189319 0.155E-03 0.4846069057 0.0117034406 **********
|
||
|
424 -154.2457117980 0.154E-03 0.4845531811 0.0117024180 **********
|
||
|
425 -154.2457165892 0.153E-03 0.4845928522 0.0117030108 **********
|
||
|
426 -154.2457164942 0.153E-03 0.4846014410 0.0117027626 **********
|
||
|
427 -154.2457137602 0.153E-03 0.4845842801 0.0117022778 **********
|
||
|
428 -154.2457131372 0.152E-03 0.4845771574 0.0117022896 **********
|
||
|
430 -154.2457040815 0.152E-03 0.4845351818 0.0117004587 **********
|
||
|
437 -154.2457040769 0.150E-03 0.4845410037 0.0117004103 **********
|
||
|
440 -154.2456786474 0.150E-03 0.4843951680 0.0116960735 **********
|
||
|
446 -154.2456648659 0.148E-03 0.4843414502 0.0116932376 **********
|
||
|
452 -154.2456448386 0.146E-03 0.4842562880 0.0116891473 **********
|
||
|
454 -154.2456430585 0.145E-03 0.4842388728 0.0116889554 **********
|
||
|
455 -154.2456360111 0.145E-03 0.4841804174 0.0116880633 **********
|
||
|
========== ================= =========== =============== =============== =================
|
||
|
n_d = 31328620
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 1.000000 1.000000
|
||
|
# Total weight 1.000000 1.071104
|
||
|
|
||
|
.. >>>>> [ RES MEM : 60.262569 GB ] [ VIRT MEM : 66.203587 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 532215.195408 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of generators 21979337
|
||
|
|
||
|
.. >>>>> [ RES MEM : 60.262569 GB ] [ VIRT MEM : 66.203587 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 532215.242473 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of selectors 21979337
|
||
|
* Number of comb teeth 100
|
||
|
* pt2_n_tasks_max 384
|
||
|
Using pt2-matching weight in selection
|
||
|
# PT2 weight 0.9632800 1.038120
|
||
|
# Total weight 0.9632800 1.111934
|
||
|
* Correlation ratio 0.8988838515122751
|
||
|
|
||
|
Summary at N_det = 22152680
|
||
|
-----------------------------------
|
||
|
|
||
|
# ============ ============================= =============================
|
||
|
State 1 State 2
|
||
|
# ============ ============================= =============================
|
||
|
# E -154.32377306 -154.17294924
|
||
|
# Excit. (au) 0.00000000 0.15082383
|
||
|
# Excit. (eV) 0.00000000 4.10412696
|
||
|
# PT2 -0.07131664 0.00014194 -0.07268677 0.00014523
|
||
|
# rPT2 -0.07051553 0.00014035 -0.07184702 0.00014355
|
||
|
#
|
||
|
# E+PT2 -154.39508971 0.00014194 -154.24563601 0.00014523
|
||
|
# E+rPT2 -154.39428860 0.00014035 -154.24479626 0.00014355
|
||
|
# Excit. (au) 0.00000000 0.00020074 0.14945370 0.00020307
|
||
|
# Excit. (eV) 0.00000000 0.00546239 4.06684381 0.00552589
|
||
|
# ============ ============================= =============================
|
||
|
|
||
|
N_det = 22152680
|
||
|
N_states = 2
|
||
|
N_sop = 1404063
|
||
|
|
||
|
* State 1
|
||
|
< S^2 > = -1.235748733453803E-011
|
||
|
E = -154.323773064915
|
||
|
Variance = 0.478039460744076
|
||
|
PT norm = 0.106586959408393
|
||
|
PT2 = -7.131664241310792E-002
|
||
|
rPT2 = -7.051553098493341E-002
|
||
|
E+PT2 = -154.395089707328 +/- 1.419440265692869E-004
|
||
|
E+rPT2 = -154.394288595900 +/- 1.403495462628941E-004
|
||
|
|
||
|
* State 2
|
||
|
< S^2 > = 1.113671940842303E-010
|
||
|
E = -154.172949238517
|
||
|
Variance = 0.484180417357284
|
||
|
PT norm = 0.108111346890060
|
||
|
PT2 = -7.268677259414215E-002
|
||
|
rPT2 = -7.184702007370874E-002
|
||
|
E+PT2 = -154.245636011111 +/- 1.452251556473566E-004
|
||
|
E+rPT2 = -154.244796258591 +/- 1.435473649554222E-004
|
||
|
|
||
|
-----
|
||
|
Variational Energy difference (au | eV)
|
||
|
Delta E = 0.150823826397584 4.10412696306444
|
||
|
-----
|
||
|
Variational + perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.149453696216550 4.06684380725809
|
||
|
-----
|
||
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
Delta E = 0.149492337308800 4.06789528534596
|
||
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 60.451042 GB ] [ VIRT MEM : 66.393353 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 532230.803591 s ] [ CPU TIME: ************** 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 = 98.8385716366158
|
||
|
Ven = -556.187356598781
|
||
|
Vee = 148.779492578934
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.245519318317
|
||
|
|
||
|
State 2
|
||
|
---------
|
||
|
|
||
|
Vnn = 98.8385716366158
|
||
|
Ven = -555.561296689664
|
||
|
Vee = 148.261983975818
|
||
|
Vecp = 0.000000000000000E+000
|
||
|
T = 154.287791838713
|
||
|
|
||
|
|
||
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 59.465214 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 532386.903067 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 59.465214 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 532386.924593 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 59.465221 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 532386.971241 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
||
|
.. >>>>> [ RES MEM : 59.465221 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 532387.087700 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
* Number of unique beta determinants 3188611
|
||
|
* Number of unique alpha determinants 3188611
|
||
|
|
||
|
.. >>>>> [ RES MEM : 80.305717 GB ] [ VIRT MEM : 96.485073 GB ] <<<<< ..
|
||
|
.. >>>>> [ WALL TIME: 584805.509050 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
||
|
|
||
|
Davidson Diagonalization
|
||
|
------------------------
|
||
|
|
||
|
* Number of states 2
|
||
|
* Number of states in diagonalization 4
|
||
|
* Number of determinants 52105944
|
||
|
* Number of threads for diagonalization 72
|
||
|
* Memory(Gb) 83.65436796844006
|
||
|
|
||
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
Iter Energy S^2 Residual Energy S^2 Residual
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===== ================ =========== =========== ================ =========== ===========
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1 -154.3136555123 0.004569 0.603E-02 -154.1643162687 0.004559 0.544E-02
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2 -154.3335343509 0.000436 0.671E-03 -154.1816976807 0.000474 0.837E-03
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3 -154.3349506715 0.000080 0.958E-04 -154.1830235138 0.000144 0.103E-03
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4 -154.3351520903 0.000016 0.122E-04 -154.1832393354 0.000049 0.285E-04
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5 -154.3351863777 0.000003 0.230E-05 -154.1832934513 0.000013 0.674E-05
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