5069 lines
277 KiB
Plaintext
5069 lines
277 KiB
Plaintext
Date: 17/03/2021 09:01:23
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D4h
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Task server running : tcp://172.28.1.53:41279
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* mo_num 80
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.043037 s ] [ CPU TIME: 2.603020 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.044997 s ] [ CPU TIME: 2.721083 s ] <<<<< ..
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* N_int 2
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MO map initialized: 5250420
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.048864 s ] [ CPU TIME: 2.958435 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.053497 s ] [ CPU TIME: 3.246225 s ] <<<<< ..
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AO map initialized : 6374235
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.102754 s ] [ CPU TIME: 6.461096 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.137060 s ] [ CPU TIME: 8.812313 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.183728 s ] [ CPU TIME: 12.044270 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019733 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.213724 s ] [ CPU TIME: 14.132902 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.242709 s ] [ CPU TIME: 16.162303 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.247855 s ] [ CPU TIME: 16.522439 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021374 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.337513 s ] [ CPU TIME: 20.504160 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021515 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.340375 s ] [ CPU TIME: 20.694942 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021530 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.344284 s ] [ CPU TIME: 20.957846 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021534 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.346754 s ] [ CPU TIME: 21.123326 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.017702 0.000000
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C 6.000000 1.017702 0.000000 0.000000
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C 6.000000 -1.017702 0.000000 0.000000
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C 6.000000 0.000000 -1.017702 0.000000
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H 1.000000 0.000000 2.092429 0.000000
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H 1.000000 2.092429 0.000000 0.000000
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H 1.000000 0.000000 -2.092429 0.000000
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H 1.000000 -2.092429 0.000000 0.000000
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 36.3832054138184 MB
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Number of AO integrals : 3212443
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cpu time : 88.8693570000000 s
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wall time : 1.56269502639771 s ( x 56.8692902317991 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.072315 GB ] [ VIRT MEM : 5.167683 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.833796 s ] [ CPU TIME: 105.685541 s ] <<<<< ..
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Buffers : 17.57608 MB / core
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20.23809 % in 3.07613706588745 s 54.5102996826172 MB
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Molecular integrals provided:
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Size of MO map 54.3677062988281 MB
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Number of MO integrals: 2820443
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cpu time : 237.402568000000 s
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wall time : 3.47925901412964 s ( x 68.2336575218698 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.530025 GB ] [ VIRT MEM : 5.699688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.292096 s ] [ CPU TIME: 342.950155 s ] <<<<< ..
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* mo_label Canonical
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.530025 GB ] [ VIRT MEM : 5.699688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.293769 s ] [ CPU TIME: 343.067806 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.531502 GB ] [ VIRT MEM : 5.701187 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.311375 s ] [ CPU TIME: 344.297570 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.531502 GB ] [ VIRT MEM : 5.701187 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.312024 s ] [ CPU TIME: 344.344359 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.534515 GB ] [ VIRT MEM : 5.704174 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.319417 s ] [ CPU TIME: 344.859498 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.534653 GB ] [ VIRT MEM : 5.704174 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.362099 s ] [ CPU TIME: 347.809736 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 0.534653 GB ] [ VIRT MEM : 5.704174 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.362752 s ] [ CPU TIME: 347.856049 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.535362 GB ] [ VIRT MEM : 5.707161 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.364024 s ] [ CPU TIME: 347.938399 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 0.545940 GB ] [ VIRT MEM : 5.722816 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.366980 s ] [ CPU TIME: 348.136827 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.545940 GB ] [ VIRT MEM : 5.722816 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.367572 s ] [ CPU TIME: 348.178746 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.545940 GB ] [ VIRT MEM : 5.722816 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.368813 s ] [ CPU TIME: 348.265913 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.545940 GB ] [ VIRT MEM : 5.722816 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.369400 s ] [ CPU TIME: 348.306220 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.939365 GB ] [ VIRT MEM : 7.605469 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.644914 s ] [ CPU TIME: 367.783311 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.939365 GB ] [ VIRT MEM : 7.605469 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.667956 s ] [ CPU TIME: 369.392090 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.942753 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.691137 s ] [ CPU TIME: 370.299659 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.942753 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.692434 s ] [ CPU TIME: 370.389815 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.942753 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.698211 s ] [ CPU TIME: 370.743286 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.705583 s ] [ CPU TIME: 371.251451 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.711549 s ] [ CPU TIME: 371.665260 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.712134 s ] [ CPU TIME: 371.706539 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.713539 s ] [ CPU TIME: 371.803244 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.714758 s ] [ CPU TIME: 371.887441 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.715028 s ] [ CPU TIME: 371.906796 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.942913 GB ] [ VIRT MEM : 7.671688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.716130 s ] [ CPU TIME: 371.982600 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.949284 GB ] [ VIRT MEM : 7.680084 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.725568 s ] [ CPU TIME: 372.631914 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 0.949284 GB ] [ VIRT MEM : 7.680084 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.726175 s ] [ CPU TIME: 372.674349 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 : 0.949284 GB ] [ VIRT MEM : 7.681583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.726902 s ] [ CPU TIME: 372.723977 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.949284 GB ] [ VIRT MEM : 7.681583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.732831 s ] [ CPU TIME: 373.133164 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 : 0.949284 GB ] [ VIRT MEM : 7.681583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.747868 s ] [ CPU TIME: 374.182473 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.949284 GB ] [ VIRT MEM : 7.681583 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.748509 s ] [ CPU TIME: 374.227554 s ] <<<<< ..
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* Energy of state 1 -153.5993895129481
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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 : 0.949509 GB ] [ VIRT MEM : 7.687767 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.752147 s ] [ CPU TIME: 374.481233 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 : 0.949509 GB ] [ VIRT MEM : 7.687767 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.753041 s ] [ CPU TIME: 374.543623 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.949509 GB ] [ VIRT MEM : 7.687767 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.755007 s ] [ CPU TIME: 374.680821 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.949509 GB ] [ VIRT MEM : 7.687767 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.755420 s ] [ CPU TIME: 374.709030 s ] <<<<< ..
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* Number of generators 1
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.. >>>>> [ RES MEM : 0.949509 GB ] [ VIRT MEM : 7.687767 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.755703 s ] [ CPU TIME: 374.729797 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 -153.5993895129481
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* PT2 Energy denominator 99.44981960704467
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* Estimated memory/thread (Gb) 0.1490116119384766E-06
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* Number of virtual MOs 0
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* Number of active MOs 76
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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
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.952011 GB ] [ VIRT MEM : 7.699894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.786430 s ] [ CPU TIME: 376.186375 s ] <<<<< ..
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n_d = 4
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 0.952511 GB ] [ VIRT MEM : 7.699894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.063480 s ] [ CPU TIME: 389.452507 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.953312 GB ] [ VIRT MEM : 7.699894 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.068982 s ] [ CPU TIME: 389.832685 s ] <<<<< ..
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* Number of generators 1
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* Number of comb teeth 1
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* pt2_n_tasks_max 1
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* Saved determinants 9
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* Number of unique beta determinants 6
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* Number of unique alpha determinants 6
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Using pt2-matching weight in selection
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# PT2 weight 1.500000 0.5000000
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# Total weight 1.500000 5.0000001E+19
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.. >>>>> [ RES MEM : 0.953377 GB ] [ VIRT MEM : 7.699898 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.108986 s ] [ CPU TIME: 392.578728 s ] <<<<< ..
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* Number of selectors 1
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Using pt2-matching weight in selection
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# PT2 weight 2.250000 0.2500000
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# Total weight 2.250000 2.5000001E+19
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* Correlation ratio 0.1945404740281634E-09
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Summary at N_det = 9
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-----------------------------------
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# ============ ============================= =============================
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State 1 State 2
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# ============ ============================= =============================
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# E -153.59938951 99.44981961
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# Excit. (au) 0.00000000 253.04920912
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# Excit. (eV) 0.00000000 6885.82239913
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# PT2 -0.66835860 0.00000000 0.00000000 0.00000000
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# rPT2 -0.40147356 0.00000000 0.00000000 0.00000000
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#
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# E+PT2 -154.26774811 0.00000000 99.44981961 0.00000000
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# E+rPT2 -154.00086308 0.00000000 99.44981961 0.00000000
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# Excit. (au) 0.00000000 0.00000000 253.71756772 0.00000000
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# Excit. (eV) 0.00000000 0.00000000 6904.00937008 0.00000000
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# ============ ============================= =============================
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N_det = 9
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N_states = 2
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N_sop = 4
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* State 1
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< S^2 > = 0.000000000000000E+000
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E = -153.599389512948
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Variance = 1.59219947965568
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PT norm = 0.815330397775594
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PT2 = -0.668358599230213
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rPT2 = -0.401473564253006
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E+PT2 = -154.267748112178 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.000863077201 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 0.000000000000000E+000
|
|
E = 99.4498196070447
|
|
Variance = 0.000000000000000E+000
|
|
PT norm = 0.000000000000000E+000
|
|
PT2 = 0.000000000000000E+000
|
|
rPT2 = 0.000000000000000E+000
|
|
E+PT2 = 99.4498196070447 +/- 0.000000000000000E+000
|
|
E+rPT2 = 99.4498196070447 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 253.049209119993 6885.82239913342
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 253.717567719223 6904.00937007570
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 253.450682684246 6896.74705553130
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.953377 GB ] [ VIRT MEM : 7.699898 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.110726 s ] [ CPU TIME: 392.698533 s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.207021958198
|
|
Vee = 149.654680939437
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.503131898769
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = 0.000000000000000E+000
|
|
Vee = 0.000000000000000E+000
|
|
Vecp = 0.000000000000000E+000
|
|
T = 0.000000000000000E+000
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.960526 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.129346 s ] [ CPU TIME: 393.974124 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.960526 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.132564 s ] [ CPU TIME: 394.186314 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.960526 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.135589 s ] [ CPU TIME: 394.389848 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 0.960762 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.156839 s ] [ CPU TIME: 395.831019 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.6445173410556
|
|
* S^2 of state 1 0.1371882695155035E-17
|
|
* Energy of state 2 -153.5636800447705
|
|
* S^2 of state 2 -0.8647643417544514E-18
|
|
* 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 0.2556249
|
|
|
|
.. >>>>> [ RES MEM : 0.960930 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.252186 s ] [ CPU TIME: 402.384867 s ] <<<<< ..
|
|
|
|
* Number of generators 9
|
|
|
|
.. >>>>> [ RES MEM : 0.960930 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.252503 s ] [ CPU TIME: 402.406948 s ] <<<<< ..
|
|
|
|
* Number of selectors 9
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.6445173410556
|
|
* PT2 Energy denominator -153.5636800447705
|
|
|
|
.. >>>>> [ RES MEM : 0.965710 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.259747 s ] [ CPU TIME: 402.905507 s ] <<<<< ..
|
|
|
|
* Number of generators 9
|
|
|
|
.. >>>>> [ RES MEM : 0.965710 GB ] [ VIRT MEM : 7.746773 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.260024 s ] [ CPU TIME: 402.925182 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) 0.7003715001046657E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
8 -154.2349716489 0.00 1.5312050072 0.3298216353 0.2032
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 0.968212 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.482357 s ] [ CPU TIME: 417.293694 s ] <<<<< ..
|
|
|
|
* Number of generators 9
|
|
|
|
.. >>>>> [ RES MEM : 0.968212 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.482570 s ] [ CPU TIME: 417.297501 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) 0.7003715001046657E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
8 -154.2006881992 0.00 1.5562705097 0.4102776480 0.2191
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 12
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 2.250000 0.2500000
|
|
# Total weight 2.250000 0.2556249
|
|
|
|
.. >>>>> [ RES MEM : 0.968380 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.870577 s ] [ CPU TIME: 442.635259 s ] <<<<< ..
|
|
|
|
* Number of generators 9
|
|
|
|
.. >>>>> [ RES MEM : 0.968380 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.870861 s ] [ CPU TIME: 442.656277 s ] <<<<< ..
|
|
|
|
* Number of selectors 9
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 2.174142 0.2587227
|
|
# Total weight 2.174142 0.2645439
|
|
* Correlation ratio 0.9225991421391305E-01
|
|
|
|
Summary at N_det = 9
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.64451734 -153.56368004
|
|
# Excit. (au) 0.00000000 0.08083730
|
|
# Excit. (eV) 0.00000000 2.19969573
|
|
# PT2 -0.59045431 0.00000000 -0.63700815 0.00000000
|
|
# rPT2 -0.44401015 0.00000000 -0.45168989 0.00000000
|
|
#
|
|
# E+PT2 -154.23497165 0.00000000 -154.20068820 0.00000000
|
|
# E+rPT2 -154.08852749 0.00000000 -154.01536993 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.03428345 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 0.93290055 0.00000000
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 9
|
|
N_states = 2
|
|
N_sop = 4
|
|
|
|
* State 1
|
|
< S^2 > = 1.371882695155035E-018
|
|
E = -153.644517341056
|
|
Variance = 1.53120500723795
|
|
PT norm = 0.574300997169004
|
|
PT2 = -0.590454307812343
|
|
rPT2 = -0.444010153028714
|
|
E+PT2 = -154.234971648868 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.088527494084 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = -8.647643417544514E-019
|
|
E = -153.563680044771
|
|
Variance = 1.55627050965013
|
|
PT norm = 0.640529193730770
|
|
PT2 = -0.637008154379544
|
|
rPT2 = -0.451689889060684
|
|
E+PT2 = -154.200688199150 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.015369933831 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 8.083729628506831E-002 2.19969573262393
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 3.428344971786679E-002 0.932900548505212
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 7.315756025312226E-002 1.99071938935810
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -555.472689895996
|
|
Vee = 149.006724240620
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.371628707275
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -554.314116301719
|
|
Vee = 148.165713885383
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.134902764521
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4015 -153.17345903
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
0.0000 99.44981961 252.62327863 6874.23223569
|
|
=========== =================== =================== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 0.968517 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.911630 s ] [ CPU TIME: 445.486954 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.6734396328102
|
|
* S^2 of state 1 -0.1515078192508422E-17
|
|
* Energy of state 2 -153.5904429659803
|
|
* S^2 of state 2 0.8314677110240269E-19
|
|
* Saved determinants 19
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 10
|
|
* Number of unique alpha determinants 10
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 2.174142 0.2587227
|
|
# Total weight 2.174142 0.2875466
|
|
|
|
.. >>>>> [ RES MEM : 0.968697 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.954964 s ] [ CPU TIME: 448.516848 s ] <<<<< ..
|
|
|
|
* Number of generators 19
|
|
|
|
.. >>>>> [ RES MEM : 0.968697 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.955240 s ] [ CPU TIME: 448.537246 s ] <<<<< ..
|
|
|
|
* Number of selectors 19
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.6734396328102
|
|
* PT2 Energy denominator -153.5904429659803
|
|
|
|
.. >>>>> [ RES MEM : 0.968697 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.959282 s ] [ CPU TIME: 448.826803 s ] <<<<< ..
|
|
|
|
* Number of generators 19
|
|
|
|
.. >>>>> [ RES MEM : 0.968697 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.959553 s ] [ CPU TIME: 448.846476 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) 0.7113583870232105E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
18 -154.2135420690 0.00 1.5096403477 0.2363849947 0.2215
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 0.969254 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.198487 s ] [ CPU TIME: 463.445404 s ] <<<<< ..
|
|
|
|
* Number of generators 19
|
|
|
|
.. >>>>> [ RES MEM : 0.969254 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.198768 s ] [ CPU TIME: 463.453797 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) 0.7113583870232105E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
18 -154.1872519161 0.00 1.5534702672 0.3001077756 0.2114
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 26
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 2.174142 0.2587227
|
|
# Total weight 2.174142 0.2875466
|
|
|
|
.. >>>>> [ RES MEM : 0.969742 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.428277 s ] [ CPU TIME: 478.118883 s ] <<<<< ..
|
|
|
|
* Number of generators 19
|
|
|
|
.. >>>>> [ RES MEM : 0.969742 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.428551 s ] [ CPU TIME: 478.139005 s ] <<<<< ..
|
|
|
|
* Number of selectors 19
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.312618 0.5713772
|
|
# Total weight 1.312618 0.6350334
|
|
* Correlation ratio 0.1449433357241109
|
|
|
|
Summary at N_det = 19
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.67343963 -153.59044297
|
|
# Excit. (au) 0.00000000 0.08299667
|
|
# Excit. (eV) 0.00000000 2.25845522
|
|
# PT2 -0.54010244 0.00000000 -0.59680895 0.00000000
|
|
# rPT2 -0.43684001 0.00000000 -0.45904575 0.00000000
|
|
#
|
|
# E+PT2 -154.21354207 0.00000000 -154.18725192 0.00000000
|
|
# E+rPT2 -154.11027965 0.00000000 -154.04948872 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.02629015 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 0.71539178 0.00000000
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 19
|
|
N_states = 2
|
|
N_sop = 8
|
|
|
|
* State 1
|
|
< S^2 > = -1.515078192508422E-018
|
|
E = -153.673439632810
|
|
Variance = 1.50964034771280
|
|
PT norm = 0.486194400145555
|
|
PT2 = -0.540102436176429
|
|
rPT2 = -0.436840012194673
|
|
E+PT2 = -154.213542068987 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.110279645005 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 8.314677110240269E-020
|
|
E = -153.590442965980
|
|
Variance = 1.55347026720210
|
|
PT norm = 0.547820933880144
|
|
PT2 = -0.596808950140221
|
|
rPT2 = -0.459045750930938
|
|
E+PT2 = -154.187251916121 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.049488716911 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 8.299666682987095E-002 2.25845522101411
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 2.629015286607972E-002 0.715391777399516
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 6.079092809360986E-002 1.65420605654845
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -555.951550204033
|
|
Vee = 149.365684081671
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.462606882507
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -555.620536340938
|
|
Vee = 149.172767610265
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.407506157648
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4440 -155.43552696
|
|
-0.4015 -153.04414366
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.4517 -151.92029126 3.51523570 95.65447291
|
|
0.0000 99.41702963 252.46117329 6869.82112289
|
|
=========== =================== =================== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 0.970474 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.487149 s ] [ CPU TIME: 482.194792 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.6882498752435
|
|
* S^2 of state 1 0.3500057611816045E-17
|
|
* Energy of state 2 -153.6095568454249
|
|
* S^2 of state 2 0.6761766693658922E-18
|
|
* Saved determinants 41
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 16
|
|
* Number of unique alpha determinants 16
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.312618 0.5713772
|
|
# Total weight 1.312618 0.6748091
|
|
|
|
.. >>>>> [ RES MEM : 0.970627 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.532104 s ] [ CPU TIME: 485.271658 s ] <<<<< ..
|
|
|
|
* Number of generators 41
|
|
|
|
.. >>>>> [ RES MEM : 0.970627 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.532393 s ] [ CPU TIME: 485.291699 s ] <<<<< ..
|
|
|
|
* Number of selectors 41
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.6882498752435
|
|
* PT2 Energy denominator -153.6095568454249
|
|
|
|
.. >>>>> [ RES MEM : 0.970627 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.536551 s ] [ CPU TIME: 485.582055 s ] <<<<< ..
|
|
|
|
* Number of generators 41
|
|
|
|
.. >>>>> [ RES MEM : 0.970627 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.536822 s ] [ CPU TIME: 485.601328 s ] <<<<< ..
|
|
|
|
* Number of selectors 41
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 41
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.7355325184762478E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
40 -154.2060383238 0.00 1.4918689280 0.2159462956 0.2598
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 0.971035 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.814443 s ] [ CPU TIME: 503.019930 s ] <<<<< ..
|
|
|
|
* Number of generators 41
|
|
|
|
.. >>>>> [ RES MEM : 0.971035 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7.814728 s ] [ CPU TIME: 503.040089 s ] <<<<< ..
|
|
|
|
* Number of selectors 41
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 41
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.7355325184762478E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
40 -154.1687920278 0.00 1.5278720929 0.2557231975 0.2716
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 57
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.312618 0.5713772
|
|
# Total weight 1.312618 0.6748091
|
|
|
|
.. >>>>> [ RES MEM : 0.971424 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.104507 s ] [ CPU TIME: 520.923772 s ] <<<<< ..
|
|
|
|
* Number of generators 41
|
|
|
|
.. >>>>> [ RES MEM : 0.971424 GB ] [ VIRT MEM : 7.748299 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.104779 s ] [ CPU TIME: 520.943267 s ] <<<<< ..
|
|
|
|
* Number of selectors 41
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8000708 1.249889
|
|
# Total weight 0.8000708 1.476147
|
|
* Correlation ratio 0.1726476335555944
|
|
|
|
Summary at N_det = 41
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.68824988 -153.60955685
|
|
# Excit. (au) 0.00000000 0.07869303
|
|
# Excit. (eV) 0.00000000 2.14134725
|
|
# PT2 -0.51778845 0.00000000 -0.55923518 0.00000000
|
|
# rPT2 -0.42583168 0.00000000 -0.44534909 0.00000000
|
|
#
|
|
# E+PT2 -154.20603832 0.00000000 -154.16879203 0.00000000
|
|
# E+rPT2 -154.11408155 0.00000000 -154.05490593 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.03724630 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 1.01352373 0.00000000
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 41
|
|
N_states = 2
|
|
N_sop = 16
|
|
|
|
* State 1
|
|
< S^2 > = 3.500057611816045E-018
|
|
E = -153.688249875244
|
|
Variance = 1.49186892803260
|
|
PT norm = 0.464700221204515
|
|
PT2 = -0.517788448542473
|
|
rPT2 = -0.425831675643443
|
|
E+PT2 = -154.206038323786 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.114081550887 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 6.761766693658922E-019
|
|
E = -153.609556845425
|
|
Variance = 1.52787209292390
|
|
PT norm = 0.505690812132580
|
|
PT2 = -0.559235182397497
|
|
rPT2 = -0.445349089291228
|
|
E+PT2 = -154.168792027822 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.054905934716 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 7.869302981862347E-002 2.14134724730084
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 3.724629596359907E-002 1.01352373288504
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.917561617084743E-002 1.61025116311873
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.458053800983
|
|
Vee = 149.686273237842
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.633711080853
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.013359690337
|
|
Vee = 149.414732036061
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.539251201806
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4368 -154.26114936
|
|
-0.4440 -154.67778561
|
|
-0.4015 -153.08247435
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.4590 -154.23104762 0.03010174 0.81911052
|
|
-0.4517 -154.15843856 0.51934705 14.13215861
|
|
0.0000 99.33325684 252.41573119 6868.58457981
|
|
=========== =================== =================== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 0.973080 GB ] [ VIRT MEM : 7.760181 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.166441 s ] [ CPU TIME: 525.162861 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.6986020411342
|
|
* S^2 of state 1 0.7531207139476083E-18
|
|
* Energy of state 2 -153.6244455423123
|
|
* S^2 of state 2 -0.2242853207475399E-18
|
|
* Saved determinants 92
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 40
|
|
* Number of unique alpha determinants 40
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8000708 1.249889
|
|
# Total weight 0.8000708 1.481794
|
|
|
|
.. >>>>> [ RES MEM : 0.973213 GB ] [ VIRT MEM : 7.760181 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.214906 s ] [ CPU TIME: 528.475979 s ] <<<<< ..
|
|
|
|
* Number of generators 92
|
|
|
|
.. >>>>> [ RES MEM : 0.973213 GB ] [ VIRT MEM : 7.760181 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.215191 s ] [ CPU TIME: 528.496403 s ] <<<<< ..
|
|
|
|
* Number of selectors 92
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.6986020411342
|
|
* PT2 Energy denominator -153.6244455423123
|
|
|
|
.. >>>>> [ RES MEM : 0.973213 GB ] [ VIRT MEM : 7.760181 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.219583 s ] [ CPU TIME: 528.802712 s ] <<<<< ..
|
|
|
|
* Number of generators 92
|
|
|
|
.. >>>>> [ RES MEM : 0.973213 GB ] [ VIRT MEM : 7.760181 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.219907 s ] [ CPU TIME: 528.825884 s ] <<<<< ..
|
|
|
|
* Number of selectors 92
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 92
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.7915894836187362E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
89 -154.2030205160 0.00 1.4811811243 0.2022414854 0.4591
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 0.974422 GB ] [ VIRT MEM : 7.760315 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.723263 s ] [ CPU TIME: 562.643512 s ] <<<<< ..
|
|
|
|
* Number of generators 92
|
|
|
|
.. >>>>> [ RES MEM : 0.974422 GB ] [ VIRT MEM : 7.760315 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.723569 s ] [ CPU TIME: 562.665849 s ] <<<<< ..
|
|
|
|
* Number of selectors 92
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 92
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.7915894836187362E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
89 -154.1576055480 0.00 1.5025920201 0.2307632242 0.4425
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 130
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8000708 1.249889
|
|
# Total weight 0.8000708 1.481794
|
|
|
|
.. >>>>> [ RES MEM : 0.974861 GB ] [ VIRT MEM : 7.760315 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9.234869 s ] [ CPU TIME: 596.928264 s ] <<<<< ..
|
|
|
|
* Number of generators 92
|
|
|
|
.. >>>>> [ RES MEM : 0.974861 GB ] [ VIRT MEM : 7.760315 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9.235149 s ] [ CPU TIME: 596.948772 s ] <<<<< ..
|
|
|
|
* Number of selectors 92
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.7767081 1.287485
|
|
# Total weight 0.7767081 1.526365
|
|
* Correlation ratio 0.1912429099425744
|
|
|
|
Summary at N_det = 92
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.69860204 -153.62444554
|
|
# Excit. (au) 0.00000000 0.07415650
|
|
# Excit. (eV) 0.00000000 2.01790190
|
|
# PT2 -0.50441847 0.00000000 -0.53316001 0.00000000
|
|
# rPT2 -0.41956502 0.00000000 -0.43319462 0.00000000
|
|
#
|
|
# E+PT2 -154.20302052 0.00000000 -154.15760555 0.00000000
|
|
# E+rPT2 -154.11816706 0.00000000 -154.05764016 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.04541497 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 1.23580471 0.00000000
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 92
|
|
N_states = 2
|
|
N_sop = 32
|
|
|
|
* State 1
|
|
< S^2 > = 7.531207139476083E-019
|
|
E = -153.698602041134
|
|
Variance = 1.48118112431117
|
|
PT norm = 0.449712669818400
|
|
PT2 = -0.504418474884181
|
|
rPT2 = -0.419565021679793
|
|
E+PT2 = -154.203020516018 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.118167062814 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = -2.242853207475399E-019
|
|
E = -153.624445542312
|
|
Variance = 1.50259202014379
|
|
PT norm = 0.480378209519751
|
|
PT2 = -0.533160005733226
|
|
rPT2 = -0.433194618800735
|
|
E+PT2 = -154.157605548046 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.057640161113 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 7.415649882184994E-002 2.01790190297205
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 4.541496797280498E-002 1.23580470696030
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 6.052690170091068E-002 1.64702152965294
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.815973061388
|
|
Vee = 149.920722522359
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.746828890850
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.165908093945
|
|
Vee = 149.490749385482
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.600893559105
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4258 -154.39170026
|
|
-0.4368 -154.30391696
|
|
-0.4440 -154.57246320
|
|
-0.4015 -153.22809463
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.4453 -154.15509008 0.23661018 6.43849349
|
|
-0.4590 -154.19535481 0.10856214 2.95412758
|
|
-0.4517 -154.38595160 0.18651160 5.07524114
|
|
0.0000 98.99415692 252.22225155 6863.31972865
|
|
=========== =================== =================== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 0.985489 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9.289876 s ] [ CPU TIME: 600.797305 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.7082332914396
|
|
* S^2 of state 1 0.1547659920715356E-17
|
|
* Energy of state 2 -153.6434902506679
|
|
* S^2 of state 2 0.9055926389616466E-18
|
|
* Saved determinants 189
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 86
|
|
* Number of unique alpha determinants 86
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.7767081 1.287485
|
|
# Total weight 0.7767081 1.504264
|
|
|
|
.. >>>>> [ RES MEM : 0.985615 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9.352771 s ] [ CPU TIME: 605.158525 s ] <<<<< ..
|
|
|
|
* Number of generators 189
|
|
|
|
.. >>>>> [ RES MEM : 0.985615 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9.353053 s ] [ CPU TIME: 605.179423 s ] <<<<< ..
|
|
|
|
* Number of selectors 189
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.7082332914396
|
|
* PT2 Energy denominator -153.6434902506679
|
|
|
|
.. >>>>> [ RES MEM : 0.985615 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9.357533 s ] [ CPU TIME: 605.500429 s ] <<<<< ..
|
|
|
|
* Number of generators 189
|
|
|
|
.. >>>>> [ RES MEM : 0.985615 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9.357803 s ] [ CPU TIME: 605.520302 s ] <<<<< ..
|
|
|
|
* Number of selectors 189
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 189
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.8981801681220531E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
185 -154.1990959249 0.00 1.4609887559 0.1930278315 0.6365
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 0.988087 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.015791 s ] [ CPU TIME: 650.420291 s ] <<<<< ..
|
|
|
|
* Number of generators 189
|
|
|
|
.. >>>>> [ RES MEM : 0.988087 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.016081 s ] [ CPU TIME: 650.441978 s ] <<<<< ..
|
|
|
|
* Number of selectors 189
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 189
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.8981801681220531E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
184 -154.1492294259 0.00 1.4658105395 0.2095657631 0.6288
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 267
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.7767081 1.287485
|
|
# Total weight 0.7767081 1.504264
|
|
|
|
.. >>>>> [ RES MEM : 0.988361 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.664684 s ] [ CPU TIME: 694.866619 s ] <<<<< ..
|
|
|
|
* Number of generators 189
|
|
|
|
.. >>>>> [ RES MEM : 0.988361 GB ] [ VIRT MEM : 7.760406 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.664960 s ] [ CPU TIME: 694.887216 s ] <<<<< ..
|
|
|
|
* Number of selectors 189
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8305026 1.204090
|
|
# Total weight 0.8305026 1.406828
|
|
* Correlation ratio 0.2091996925193196
|
|
|
|
Summary at N_det = 189
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.70823329 -153.64349025
|
|
# Excit. (au) 0.00000000 0.06474304
|
|
# Excit. (eV) 0.00000000 1.76174856
|
|
# PT2 -0.49086263 0.00000000 -0.50573918 0.00000000
|
|
# rPT2 -0.41144273 0.00000000 -0.41811631 0.00000000
|
|
#
|
|
# E+PT2 -154.19909592 0.00000000 -154.14922943 0.00000000
|
|
# E+rPT2 -154.11967603 0.00000000 -154.06160656 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.04986650 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 1.35693708 0.00000000
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 189
|
|
N_states = 2
|
|
N_sop = 72
|
|
|
|
* State 1
|
|
< S^2 > = 1.547659920715356E-018
|
|
E = -153.708233291440
|
|
Variance = 1.46098875590133
|
|
PT norm = 0.439349327454098
|
|
PT2 = -0.490862633418138
|
|
rPT2 = -0.411442734564568
|
|
E+PT2 = -154.199095924858 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.119676026004 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 9.055926389616466E-019
|
|
E = -153.643490250668
|
|
Variance = 1.46581053953540
|
|
PT norm = 0.457783533046997
|
|
PT2 = -0.505739175269906
|
|
rPT2 = -0.418116311395607
|
|
E+PT2 = -154.149229425938 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.061606562064 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 6.474304077173088E-002 1.76174856220394
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 4.986649891996264E-002 1.35693708122446
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.806946394068291E-002 1.58015121603805
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.818922925467
|
|
Vee = 149.897077978357
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.763792048625
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.332340922656
|
|
Vee = 149.569758249713
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.669272815230
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4196 -154.19611409
|
|
-0.4258 -154.27609109
|
|
-0.4368 -154.28010387
|
|
-0.4440 -154.47232009
|
|
-0.4015 -153.48407855
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.4332 -154.17159350 0.02452059 0.66723950
|
|
-0.4453 -154.16468879 0.11140230 3.03141205
|
|
-0.4590 -154.18302456 0.09707931 2.64166363
|
|
-0.4517 -154.33500602 0.13731407 3.73650758
|
|
0.0000 98.10132159 251.58540014 6845.99011239
|
|
=========== =================== =================== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 1.108624 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.889709 s ] [ CPU TIME: 710.874842 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.7260431899830
|
|
* S^2 of state 1 0.1964345173398865E-17
|
|
* Energy of state 2 -153.6638469402905
|
|
* S^2 of state 2 -0.8119778074074054E-18
|
|
* Saved determinants 461
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 190
|
|
* Number of unique alpha determinants 190
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8305026 1.204090
|
|
# Total weight 0.8305026 1.388247
|
|
|
|
.. >>>>> [ RES MEM : 1.108704 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.966953 s ] [ CPU TIME: 716.103611 s ] <<<<< ..
|
|
|
|
* Number of generators 461
|
|
|
|
.. >>>>> [ RES MEM : 1.108704 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.967228 s ] [ CPU TIME: 716.124104 s ] <<<<< ..
|
|
|
|
* Number of selectors 461
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.7260431899830
|
|
* PT2 Energy denominator -153.6638469402905
|
|
|
|
.. >>>>> [ RES MEM : 1.108704 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.972100 s ] [ CPU TIME: 716.473325 s ] <<<<< ..
|
|
|
|
* Number of generators 461
|
|
|
|
.. >>>>> [ RES MEM : 1.108704 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10.972385 s ] [ CPU TIME: 716.493387 s ] <<<<< ..
|
|
|
|
* Number of selectors 461
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 461
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1197071176022291E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
337 -154.1922273795 0.172E-02 1.4255089927 0.1775353312 1.0001
|
|
454 -154.1916278911 0.00 1.4213127967 0.1774033699 1.3660
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 1.109997 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12.360254 s ] [ CPU TIME: 811.659213 s ] <<<<< ..
|
|
|
|
* Number of generators 461
|
|
|
|
.. >>>>> [ RES MEM : 1.109997 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12.360629 s ] [ CPU TIME: 811.686923 s ] <<<<< ..
|
|
|
|
* Number of selectors 461
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 461
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1197071176022291E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
286 -154.1399646717 0.254E-02 1.4163666992 0.1910742473 1.0030
|
|
454 -154.1409864853 0.00 1.4223116205 0.1907013082 1.3880
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 651
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8305026 1.204090
|
|
# Total weight 0.8305026 1.388247
|
|
|
|
.. >>>>> [ RES MEM : 1.110004 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.772786 s ] [ CPU TIME: 908.019473 s ] <<<<< ..
|
|
|
|
* Number of generators 461
|
|
|
|
.. >>>>> [ RES MEM : 1.110004 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.773071 s ] [ CPU TIME: 908.040550 s ] <<<<< ..
|
|
|
|
* Number of selectors 461
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8845483 1.130521
|
|
# Total weight 0.8845483 1.303426
|
|
* Correlation ratio 0.2425910647470015
|
|
|
|
Summary at N_det = 461
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.72604319 -153.66384694
|
|
# Excit. (au) 0.00000000 0.06219625
|
|
# Excit. (eV) 0.00000000 1.69244682
|
|
# PT2 -0.46558470 0.00000000 -0.47713955 0.00000000
|
|
# rPT2 -0.39543347 0.00000000 -0.40072144 0.00000000
|
|
#
|
|
# E+PT2 -154.19162789 0.00000000 -154.14098649 0.00000000
|
|
# E+rPT2 -154.12147666 0.00000000 -154.06456838 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.05064141 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 1.37802338 0.00000000
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 461
|
|
N_states = 2
|
|
N_sop = 128
|
|
|
|
* State 1
|
|
< S^2 > = 1.964345173398865E-018
|
|
E = -153.726043189983
|
|
Variance = 1.42131279670134
|
|
PT norm = 0.421192794253945
|
|
PT2 = -0.465584701152479
|
|
rPT2 = -0.395433470841507
|
|
E+PT2 = -154.191627891135 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.121476660825 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = -8.119778074074054E-019
|
|
E = -153.663846940291
|
|
Variance = 1.42231162045276
|
|
PT norm = 0.436693609079078
|
|
PT2 = -0.477139545010419
|
|
rPT2 = -0.400721441826167
|
|
E+PT2 = -154.140986485301 +/- 0.000000000000000E+000
|
|
E+rPT2 = -154.064568382117 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 6.219624969250503E-002 1.69244681998459
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.064140583456495E-002 1.37802338063780
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.690827870785142E-002 1.54855374409345
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.780400751533
|
|
Vee = 149.841210128762
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.763327825743
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.252548719162
|
|
Vee = 149.481235392310
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.657646779516
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4114 -154.16595286
|
|
-0.4196 -154.17443337
|
|
-0.4258 -154.20830085
|
|
-0.4368 -154.23140944
|
|
-0.4440 -154.35348256
|
|
-0.4015 -153.85653089
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.4181 -154.13279912 0.03315374 0.90215967
|
|
-0.4332 -154.14985567 0.02457769 0.66879338
|
|
-0.4453 -154.15311575 0.05518509 1.50166346
|
|
-0.4590 -154.16729150 0.06411793 1.74473849
|
|
-0.4517 -154.27406758 0.07941499 2.16099272
|
|
0.0000 96.23949166 250.09602255 6805.46206797
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 408
|
|
* Number of unique beta determinants 408
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.110840 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.819531 s ] [ CPU TIME: 911.284688 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.110840 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.820534 s ] [ CPU TIME: 911.356121 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.110840 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.821264 s ] [ CPU TIME: 911.408128 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.110840 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.821569 s ] [ CPU TIME: 911.429720 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 1115
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.2808589488267899E-02
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -153.7260815134 0.000030 0.184E-01 -153.6639074469 0.000048 0.211E-01
|
|
2 -153.7606949291 0.000009 0.906E-03 -153.6979358376 0.000011 0.438E-02
|
|
3 -153.7610450163 0.000001 0.583E-04 -153.6985568974 0.000004 0.165E-03
|
|
4 -153.7610840110 0.000000 0.187E-05 -153.6986737707 0.000000 0.143E-04
|
|
5 -153.7610860976 0.000000 0.462E-07 -153.6986858906 0.000000 0.922E-06
|
|
6 -153.7610861547 0.000000 0.164E-08 -153.6986867356 0.000000 0.258E-07
|
|
7 -153.7610861566 0.000000 0.104E-09 -153.6986867642 0.000000 0.705E-09
|
|
8 -153.7610861568 0.000000 0.137E-10 -153.6986867649 0.000000 0.391E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.113026 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.864225 s ] [ CPU TIME: 914.431199 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.113026 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.864535 s ] [ CPU TIME: 914.453473 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.7610861567541
|
|
* S^2 of state 1 0.5746111149620473E-10
|
|
* Energy of state 2 -153.6986867649055
|
|
* S^2 of state 2 0.1082832988594904E-09
|
|
* Saved determinants 1115
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8845483 1.130521
|
|
# Total weight 0.8845483 1.269113
|
|
|
|
.. >>>>> [ RES MEM : 1.113178 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.941777 s ] [ CPU TIME: 919.139189 s ] <<<<< ..
|
|
|
|
* Number of generators 1115
|
|
|
|
.. >>>>> [ RES MEM : 1.113178 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.942067 s ] [ CPU TIME: 919.160528 s ] <<<<< ..
|
|
|
|
* Number of selectors 1115
|
|
* Number of comb teeth 43
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.7610861567541
|
|
* PT2 Energy denominator -153.6986867649055
|
|
|
|
.. >>>>> [ RES MEM : 1.113178 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.955446 s ] [ CPU TIME: 920.093967 s ] <<<<< ..
|
|
|
|
* Number of generators 1115
|
|
|
|
.. >>>>> [ RES MEM : 1.113178 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.955729 s ] [ CPU TIME: 920.114494 s ] <<<<< ..
|
|
|
|
* Number of selectors 1115
|
|
* Number of comb teeth 36
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 1115
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1915857959538698E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
9 -154.1812018150 0.135E-03 1.3380369588 0.1523593929 1.0139
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 1.119564 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15.173502 s ] [ CPU TIME: 1003.568320 s ] <<<<< ..
|
|
|
|
* Number of generators 1115
|
|
|
|
.. >>>>> [ RES MEM : 1.119564 GB ] [ VIRT MEM : 7.872032 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15.173796 s ] [ CPU TIME: 1003.590252 s ] <<<<< ..
|
|
|
|
* Number of selectors 1115
|
|
* Number of comb teeth 39
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 1115
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1915866900235414E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1300071024 0.440E-03 1.3448393250 0.1622674330 1.1172
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 1576
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8845483 1.130521
|
|
# Total weight 0.8845483 1.269113
|
|
|
|
.. >>>>> [ RES MEM : 1.110725 GB ] [ VIRT MEM : 7.862503 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.510385 s ] [ CPU TIME: 1095.736720 s ] <<<<< ..
|
|
|
|
* Number of generators 1115
|
|
|
|
.. >>>>> [ RES MEM : 1.110725 GB ] [ VIRT MEM : 7.862503 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.510686 s ] [ CPU TIME: 1095.759722 s ] <<<<< ..
|
|
|
|
* Number of selectors 1115
|
|
* Number of comb teeth 43
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.9102365 1.098616
|
|
# Total weight 0.9102365 1.233297
|
|
* Correlation ratio 0.3072228638416651
|
|
|
|
Summary at N_det = 1115
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.76108616 -153.69868676
|
|
# Excit. (au) 0.00000000 0.06239939
|
|
# Excit. (eV) 0.00000000 1.69797460
|
|
# PT2 -0.42018654 0.00005699 -0.43135805 0.00008819
|
|
# rPT2 -0.36462045 0.00004946 -0.37111411 0.00007588
|
|
#
|
|
# E+PT2 -154.18127270 0.00005699 -154.13004482 0.00008819
|
|
# E+rPT2 -154.12570660 0.00004946 -154.06980087 0.00007588
|
|
# Excit. (au) 0.00000000 0.00008060 0.05122788 0.00010501
|
|
# Excit. (eV) 0.00000000 0.00219331 1.39398228 0.00285739
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 1115
|
|
N_states = 2
|
|
N_sop = 298
|
|
|
|
* State 1
|
|
< S^2 > = 5.746111149620473E-011
|
|
E = -153.761086156754
|
|
Variance = 1.33804567884458
|
|
PT norm = 0.390377189032468
|
|
PT2 = -0.420186542665965
|
|
rPT2 = -0.364620446784724
|
|
E+PT2 = -154.181272699420 +/- 5.699467370439590E-005
|
|
E+rPT2 = -154.125706603539 +/- 4.945761294160960E-005
|
|
|
|
* State 2
|
|
< S^2 > = 1.082832988594904E-010
|
|
E = -153.698686764905
|
|
Variance = 1.34419321997070
|
|
PT norm = 0.402905290810490
|
|
PT2 = -0.431358050129937
|
|
rPT2 = -0.371114105294699
|
|
E+PT2 = -154.130044815035 +/- 8.819367067988740E-005
|
|
E+rPT2 = -154.069800870200 +/- 7.587644458510184E-005
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 6.239939184860077E-002 1.69797460176868
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.122788438462872E-002 1.39398228108520
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.590573333861926E-002 1.52127308440036
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.760605281874
|
|
Vee = 149.757925657930
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.791773860145
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.240714269878
|
|
Vee = 149.417134454668
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.675073443260
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3954 -154.17576088
|
|
-0.4114 -154.17302613
|
|
-0.4196 -154.17462255
|
|
-0.4258 -154.18682634
|
|
-0.4368 -154.19980639
|
|
-0.4440 -154.26101586
|
|
-0.4015 -154.12908120
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.4007 -154.13538766 0.04037322 1.09861171
|
|
-0.4181 -154.13457805 0.03844807 1.04622578
|
|
-0.4332 -154.14106124 0.03356131 0.91325011
|
|
-0.4453 -154.14446277 0.04236357 1.15277186
|
|
-0.4590 -154.15375930 0.04604709 1.25300562
|
|
-0.4517 -154.21907986 0.04193599 1.14113698
|
|
0.0000 91.49608507 245.62516627 6683.80382444
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 867
|
|
* Number of unique beta determinants 867
|
|
|
|
.. >>>>> [ RES MEM : 1.111546 GB ] [ VIRT MEM : 7.862503 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.563401 s ] [ CPU TIME: 1099.478454 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 2697
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.6262600421905518E-02
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -153.7611102484 0.000017 0.202E-01 -153.6987504949 0.000045 0.214E-01
|
|
2 -153.8037199674 0.000004 0.180E-02 -153.7408411963 0.000009 0.446E-02
|
|
3 -153.8043246644 0.000002 0.523E-04 -153.7417036499 0.000002 0.148E-03
|
|
4 -153.8043838180 0.000000 0.158E-05 -153.7418754757 0.000000 0.108E-04
|
|
5 -153.8043858186 0.000000 0.488E-07 -153.7418885808 0.000000 0.601E-06
|
|
6 -153.8043858769 0.000000 0.266E-08 -153.7418891925 0.000000 0.261E-07
|
|
7 -153.8043858799 0.000000 0.349E-09 -153.7418892221 0.000000 0.817E-09
|
|
8 -153.8043858803 0.000000 0.235E-10 -153.7418892230 0.000000 0.335E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.113644 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.604014 s ] [ CPU TIME: 1102.394223 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.113644 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.604319 s ] [ CPU TIME: 1102.416993 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.8043858802735
|
|
* S^2 of state 1 0.3803158025315625E-10
|
|
* Energy of state 2 -153.7418892229638
|
|
* S^2 of state 2 0.7220539919784759E-10
|
|
* Saved determinants 2697
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.9102365 1.098616
|
|
# Total weight 0.9102365 1.202627
|
|
|
|
.. >>>>> [ RES MEM : 1.113701 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.745442 s ] [ CPU TIME: 1110.554293 s ] <<<<< ..
|
|
|
|
* Number of generators 2697
|
|
|
|
.. >>>>> [ RES MEM : 1.113701 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.745737 s ] [ CPU TIME: 1110.576166 s ] <<<<< ..
|
|
|
|
* Number of selectors 2697
|
|
* Number of comb teeth 58
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.8043858802735
|
|
* PT2 Energy denominator -153.7418892229638
|
|
|
|
.. >>>>> [ RES MEM : 1.113701 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.758177 s ] [ CPU TIME: 1111.456357 s ] <<<<< ..
|
|
|
|
* Number of generators 2697
|
|
|
|
.. >>>>> [ RES MEM : 1.113701 GB ] [ VIRT MEM : 7.863720 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.758484 s ] [ CPU TIME: 1111.478453 s ] <<<<< ..
|
|
|
|
* Number of selectors 2697
|
|
* Number of comb teeth 52
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 2697
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.3654376860707998E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1721356499 0.437E-03 1.2293602769 0.1265460595 1.8150
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 1.155483 GB ] [ VIRT MEM : 7.906967 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.799434 s ] [ CPU TIME: 1252.626338 s ] <<<<< ..
|
|
|
|
* Number of generators 2697
|
|
|
|
.. >>>>> [ RES MEM : 1.155483 GB ] [ VIRT MEM : 7.906967 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.799730 s ] [ CPU TIME: 1252.648927 s ] <<<<< ..
|
|
|
|
* Number of selectors 2697
|
|
* Number of comb teeth 56
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 2697
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.3654388781636953E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1198270011 0.910E-03 1.2391270715 0.1345104968 1.8302
|
|
30 -154.1194415945 0.893E-04 1.2371131623 0.1344153093 2.8722
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 3814
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.9102365 1.098616
|
|
# Total weight 0.9102365 1.202627
|
|
|
|
.. >>>>> [ RES MEM : 1.143700 GB ] [ VIRT MEM : 7.894447 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21.909014 s ] [ CPU TIME: 1467.352039 s ] <<<<< ..
|
|
|
|
* Number of generators 2697
|
|
|
|
.. >>>>> [ RES MEM : 1.143700 GB ] [ VIRT MEM : 7.894447 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21.909301 s ] [ CPU TIME: 1467.373582 s ] <<<<< ..
|
|
|
|
* Number of selectors 2697
|
|
* Number of comb teeth 58
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.9062746 1.103418
|
|
# Total weight 0.9062746 1.207884
|
|
* Correlation ratio 0.3854971540281991
|
|
|
|
Summary at N_det = 2697
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.80438588 -153.74188922
|
|
# Excit. (au) 0.00000000 0.06249666
|
|
# Excit. (eV) 0.00000000 1.70062133
|
|
# PT2 -0.36815282 0.00012163 -0.37753178 0.00007387
|
|
# rPT2 -0.32677505 0.00010796 -0.33280044 0.00006512
|
|
#
|
|
# E+PT2 -154.17253870 0.00012163 -154.11942100 0.00007387
|
|
# E+rPT2 -154.13116093 0.00010796 -154.07468966 0.00006512
|
|
# Excit. (au) 0.00000000 0.00017201 0.05311769 0.00014230
|
|
# Excit. (eV) 0.00000000 0.00468063 1.44540666 0.00387232
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 2697
|
|
N_states = 2
|
|
N_sop = 648
|
|
|
|
* State 1
|
|
< S^2 > = 3.803158025315625E-011
|
|
E = -153.804385880274
|
|
Variance = 1.23129454741194
|
|
PT norm = 0.355843544310918
|
|
PT2 = -0.368152817404162
|
|
rPT2 = -0.326775048445942
|
|
E+PT2 = -154.172538697678 +/- 1.216293348056864E-004
|
|
E+rPT2 = -154.131160928719 +/- 1.079590591043692E-004
|
|
|
|
* State 2
|
|
< S^2 > = 7.220539919784759E-011
|
|
E = -153.741889222964
|
|
Variance = 1.23705353180994
|
|
PT norm = 0.366618202835052
|
|
PT2 = -0.377531779875471
|
|
rPT2 = -0.332800437004988
|
|
E+PT2 = -154.119421002839 +/- 7.387158905182708E-005
|
|
E+rPT2 = -154.074689659969 +/- 6.511901362796553E-005
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 6.249665730967990E-002 1.70062133080960
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.311769483837031E-002 1.44540666291885
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.647126875064146E-002 1.53666209281161
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.771364976257
|
|
Vee = 149.681077493843
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.836081995096
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.190922192278
|
|
Vee = 149.307489209968
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.691724152301
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3646 -154.17825615
|
|
-0.3954 -154.17725553
|
|
-0.4114 -154.17572192
|
|
-0.4196 -154.17612608
|
|
-0.4258 -154.18185526
|
|
-0.4368 -154.18868525
|
|
-0.4440 -154.22085241
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.3711 -154.11715470 0.06110145 1.66265583
|
|
-0.4007 -154.12417751 0.05307801 1.44432683
|
|
-0.4181 -154.12636714 0.04935478 1.34301248
|
|
-0.4332 -154.13094183 0.04518425 1.22952647
|
|
-0.4453 -154.13416552 0.04768974 1.29770431
|
|
-0.4590 -154.14065135 0.04803389 1.30706931
|
|
-0.4517 -154.18019803 0.04065439 1.10626265
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 1715
|
|
* Number of unique beta determinants 1715
|
|
|
|
.. >>>>> [ RES MEM : 1.144508 GB ] [ VIRT MEM : 7.894447 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21.969477 s ] [ CPU TIME: 1471.639966 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 6512
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.1382718980312347E-01
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -153.8044328579 0.000029 0.251E-01 -153.7418946133 0.000003 0.257E-01
|
|
2 -153.8636124652 0.000004 0.233E-02 -153.7985800633 0.000009 0.431E-02
|
|
3 -153.8645305987 0.000002 0.942E-04 -153.7997306044 0.000001 0.194E-03
|
|
4 -153.8646408438 0.000000 0.523E-05 -153.7999469895 0.000000 0.229E-04
|
|
5 -153.8646475595 0.000000 0.222E-06 -153.7999715624 0.000000 0.152E-05
|
|
6 -153.8646478423 0.000000 0.896E-08 -153.7999734130 0.000000 0.576E-07
|
|
7 -153.8646478539 0.000000 0.550E-09 -153.7999734930 0.000000 0.310E-08
|
|
8 -153.8646478546 0.000000 0.640E-10 -153.7999734965 0.000000 0.192E-09
|
|
9 -153.8646478546 0.000000 0.323E-11 -153.7999734967 0.000000 0.902E-11
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.152248 GB ] [ VIRT MEM : 7.895775 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.058622 s ] [ CPU TIME: 1477.959220 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.151348 GB ] [ VIRT MEM : 7.891869 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.059105 s ] [ CPU TIME: 1477.994298 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.8646478546411
|
|
* S^2 of state 1 0.6920649218016460E-11
|
|
* Energy of state 2 -153.7999734967482
|
|
* S^2 of state 2 0.7865827855381601E-11
|
|
* Saved determinants 6512
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.9062746 1.103418
|
|
# Total weight 0.9062746 1.178348
|
|
|
|
.. >>>>> [ RES MEM : 1.151348 GB ] [ VIRT MEM : 7.891869 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.289171 s ] [ CPU TIME: 1489.251391 s ] <<<<< ..
|
|
|
|
* Number of generators 6510
|
|
|
|
.. >>>>> [ RES MEM : 1.151348 GB ] [ VIRT MEM : 7.891869 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.289482 s ] [ CPU TIME: 1489.274041 s ] <<<<< ..
|
|
|
|
* Number of selectors 6510
|
|
* Number of comb teeth 77
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -153.8646478546411
|
|
* PT2 Energy denominator -153.7999734967482
|
|
|
|
.. >>>>> [ RES MEM : 1.150311 GB ] [ VIRT MEM : 7.890053 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.302139 s ] [ CPU TIME: 1490.168364 s ] <<<<< ..
|
|
|
|
* Number of generators 6508
|
|
|
|
.. >>>>> [ RES MEM : 1.150311 GB ] [ VIRT MEM : 7.890053 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.302438 s ] [ CPU TIME: 1490.189840 s ] <<<<< ..
|
|
|
|
* Number of selectors 6508
|
|
* Number of comb teeth 70
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 6508
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.7846712753176689E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1650570255 0.918E-03 1.0724063853 0.0963014840 3.5166
|
|
29 -154.1649412999 0.117E-03 1.0716529979 0.0962652736 4.5788
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 1.167263 GB ] [ VIRT MEM : 7.907074 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27.364792 s ] [ CPU TIME: 1841.003922 s ] <<<<< ..
|
|
|
|
* Number of generators 6504
|
|
|
|
.. >>>>> [ RES MEM : 1.167263 GB ] [ VIRT MEM : 7.907074 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27.365057 s ] [ CPU TIME: 1841.023731 s ] <<<<< ..
|
|
|
|
* Number of selectors 6504
|
|
* Number of comb teeth 76
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 6504
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.7846710860729217E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1103514254 0.581E-03 1.0858210724 0.1027398986 3.6242
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 9209
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.9062746 1.103418
|
|
# Total weight 0.9062746 1.178348
|
|
|
|
.. >>>>> [ RES MEM : 1.173733 GB ] [ VIRT MEM : 7.905972 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31.337227 s ] [ CPU TIME: 2116.115076 s ] <<<<< ..
|
|
|
|
* Number of generators 6510
|
|
|
|
.. >>>>> [ RES MEM : 1.173733 GB ] [ VIRT MEM : 7.905972 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31.337552 s ] [ CPU TIME: 2116.139028 s ] <<<<< ..
|
|
|
|
* Number of selectors 6510
|
|
* Number of comb teeth 77
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8804466 1.135787
|
|
# Total weight 0.8804466 1.212915
|
|
* Correlation ratio 0.4919464216684878
|
|
|
|
Summary at N_det = 6512
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.86464785 -153.79997350
|
|
# Excit. (au) 0.00000000 0.06467436
|
|
# Excit. (eV) 0.00000000 1.75987961
|
|
# PT2 -0.30031444 0.00011519 -0.31060639 0.00018823
|
|
# rPT2 -0.27394335 0.00010508 -0.28164951 0.00017068
|
|
#
|
|
# E+PT2 -154.16496229 0.00011519 -154.11057989 0.00018823
|
|
# E+rPT2 -154.13859120 0.00010508 -154.08162301 0.00017068
|
|
# Excit. (au) 0.00000000 0.00016291 0.05438240 0.00022068
|
|
# Excit. (eV) 0.00000000 0.00443300 1.47982103 0.00600506
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 6512
|
|
N_states = 2
|
|
N_sop = 1440
|
|
|
|
* State 1
|
|
< S^2 > = 6.920649218016460E-012
|
|
E = -153.864647854641
|
|
Variance = 1.07186816554522
|
|
PT norm = 0.310265614391887
|
|
PT2 = -0.300314436158497
|
|
rPT2 = -0.273943347858911
|
|
E+PT2 = -154.164962290800 +/- 1.151944795675611E-004
|
|
E+rPT2 = -154.138591202500 +/- 1.050790690959251E-004
|
|
|
|
* State 2
|
|
< S^2 > = 7.865827855381601E-012
|
|
E = -153.799973496748
|
|
Variance = 1.08665022439567
|
|
PT norm = 0.320642742496308
|
|
PT2 = -0.310606394856768
|
|
rPT2 = -0.281649510624275
|
|
E+PT2 = -154.110579891605 +/- 1.882302218997079E-004
|
|
E+rPT2 = -154.081623007372 +/- 1.706820939961610E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 6.467435789292608E-002 1.75987960514632
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.438239919465593E-002 1.47982103479173
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.696819512755269E-002 1.55018415355527
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.709768479660
|
|
Vee = 149.528470030244
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.866830987730
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.073617912289
|
|
Vee = 149.113888188192
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.709936620304
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3268 -154.17711872
|
|
-0.3646 -154.17751253
|
|
-0.3954 -154.17727627
|
|
-0.4114 -154.17654760
|
|
-0.4196 -154.17666829
|
|
-0.4258 -154.17956158
|
|
-0.4368 -154.18323268
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.3328 -154.11979971 0.05731900 1.55973011
|
|
-0.3711 -154.11884378 0.05866876 1.59645877
|
|
-0.4007 -154.12148336 0.05579292 1.51820324
|
|
-0.4181 -154.12298031 0.05356729 1.45764091
|
|
-0.4332 -154.12574179 0.05092650 1.38578117
|
|
-0.4453 -154.12799868 0.05156290 1.40309847
|
|
-0.4590 -154.13216974 0.05106294 1.38949395
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 3376
|
|
* Number of unique beta determinants 3376
|
|
|
|
.. >>>>> [ RES MEM : 1.176815 GB ] [ VIRT MEM : 7.906033 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31.435136 s ] [ CPU TIME: 2123.073292 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 15725
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.3095235303044319E-01
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -153.8646564794 0.000005 0.281E-01 -153.7999767112 0.000002 0.305E-01
|
|
2 -153.9393617517 0.000003 0.254E-02 -153.8759815308 0.000003 0.395E-02
|
|
3 -153.9406146020 0.000001 0.133E-03 -153.8774791041 0.000001 0.246E-03
|
|
4 -153.9407954453 0.000000 0.681E-05 -153.8777854954 0.000000 0.214E-04
|
|
5 -153.9408062645 0.000000 0.303E-06 -153.8778140496 0.000000 0.152E-05
|
|
6 -153.9408067488 0.000000 0.146E-07 -153.8778161355 0.000000 0.784E-07
|
|
7 -153.9408067709 0.000000 0.543E-09 -153.8778162531 0.000000 0.262E-08
|
|
8 -153.9408067718 0.000000 0.442E-10 -153.8778162571 0.000000 0.139E-09
|
|
9 -153.9408067719 0.000000 0.379E-11 -153.8778162573 0.000000 0.855E-11
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.203995 GB ] [ VIRT MEM : 7.921173 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31.696968 s ] [ CPU TIME: 2141.834402 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.196949 GB ] [ VIRT MEM : 7.910229 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31.698324 s ] [ CPU TIME: 2141.932601 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -153.9408067718521
|
|
* S^2 of state 1 0.6457790425108481E-11
|
|
* Energy of state 2 -153.8778162572585
|
|
* S^2 of state 2 0.1911643443134569E-10
|
|
* Saved determinants 15725
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8804466 1.135787
|
|
# Total weight 0.8804466 1.190107
|
|
|
|
.. >>>>> [ RES MEM : 1.198418 GB ] [ VIRT MEM : 7.911701 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 32.247826 s ] [ CPU TIME: 2170.309695 s ] <<<<< ..
|
|
|
|
* Number of generators 15719
|
|
|
|
.. >>>>> [ RES MEM : 1.198418 GB ] [ VIRT MEM : 7.911701 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 32.248147 s ] [ CPU TIME: 2170.332662 s ] <<<<< ..
|
|
|
|
* Number of selectors 15719
|
|
* Number of comb teeth 93
|
|
* pt2_n_tasks_max 2
|
|
* PT2 Energy denominator -153.9408067718521
|
|
* PT2 Energy denominator -153.8778162572585
|
|
|
|
.. >>>>> [ RES MEM : 1.194649 GB ] [ VIRT MEM : 7.907322 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 32.264541 s ] [ CPU TIME: 2171.476077 s ] <<<<< ..
|
|
|
|
* Number of generators 15715
|
|
|
|
.. >>>>> [ RES MEM : 1.194649 GB ] [ VIRT MEM : 7.907322 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 32.264849 s ] [ CPU TIME: 2171.498095 s ] <<<<< ..
|
|
|
|
* Number of selectors 15715
|
|
* Number of comb teeth 91
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 16137
|
|
* Number of fragmented tasks 422
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1797475444152951
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1624104483 0.114E-02 0.8671617010 0.0647339221 3.9274
|
|
14 -154.1625962117 0.298E-03 0.8683281245 0.0647847223 5.1123
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 1.465511 GB ] [ VIRT MEM : 8.130836 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38.431620 s ] [ CPU TIME: 2604.640745 s ] <<<<< ..
|
|
|
|
* Number of generators 15715
|
|
|
|
.. >>>>> [ RES MEM : 1.465511 GB ] [ VIRT MEM : 8.130836 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38.431909 s ] [ CPU TIME: 2604.663904 s ] <<<<< ..
|
|
|
|
* Number of selectors 15715
|
|
* Number of comb teeth 98
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 16044
|
|
* Number of fragmented tasks 329
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1797477530315518
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1063833896 0.142E-02 0.8826554780 0.0682362823 4.1410
|
|
14 -154.1064524855 0.527E-03 0.8828345866 0.0682649461 5.1916
|
|
19 -154.1064847009 0.368E-03 0.8834328251 0.0682536292 6.3578
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 22238
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8804466 1.135787
|
|
# Total weight 0.8804466 1.190107
|
|
|
|
.. >>>>> [ RES MEM : 1.469948 GB ] [ VIRT MEM : 8.138657 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 45.514534 s ] [ CPU TIME: 3100.368497 s ] <<<<< ..
|
|
|
|
* Number of generators 15719
|
|
|
|
.. >>>>> [ RES MEM : 1.469948 GB ] [ VIRT MEM : 8.138657 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 45.514851 s ] [ CPU TIME: 3100.391805 s ] <<<<< ..
|
|
|
|
* Number of selectors 15719
|
|
* Number of comb teeth 93
|
|
* pt2_n_tasks_max 2
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8629203 1.158856
|
|
# Total weight 0.8629203 1.214279
|
|
* Correlation ratio 0.6211544925410355
|
|
|
|
Summary at N_det = 15725
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -153.94080677 -153.87781626
|
|
# Excit. (au) 0.00000000 0.06299051
|
|
# Excit. (eV) 0.00000000 1.71405988
|
|
# PT2 -0.22171730 0.00025493 -0.22869616 0.00031007
|
|
# rPT2 -0.20823225 0.00023942 -0.21408249 0.00029026
|
|
#
|
|
# E+PT2 -154.16252407 0.00025493 -154.10651242 0.00031007
|
|
# E+rPT2 -154.14903902 0.00023942 -154.09189875 0.00029026
|
|
# Excit. (au) 0.00000000 0.00036052 0.05601165 0.00040141
|
|
# Excit. (eV) 0.00000000 0.00981026 1.52415515 0.01092306
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 15725
|
|
N_states = 2
|
|
N_sop = 3314
|
|
|
|
* State 1
|
|
< S^2 > = 6.457790425108481E-012
|
|
E = -153.940806771852
|
|
Variance = 0.868136740380555
|
|
PT norm = 0.254479217973418
|
|
PT2 = -0.221717297412028
|
|
rPT2 = -0.208232245419626
|
|
E+PT2 = -154.162524069264 +/- 2.549263561215694E-004
|
|
E+rPT2 = -154.149039017272 +/- 2.394214983289698E-004
|
|
|
|
* State 2
|
|
< S^2 > = 1.911643443134569E-011
|
|
E = -153.877816257258
|
|
Variance = 0.883517903076914
|
|
PT norm = 0.261269746289335
|
|
PT2 = -0.228696164597471
|
|
rPT2 = -0.214082491203056
|
|
E+PT2 = -154.106512421856 +/- 3.100748971768205E-004
|
|
E+rPT2 = -154.091898748462 +/- 2.902611268710330E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 6.299051459359362E-002 1.71405987724638
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.601164740815057E-002 1.52415515415628
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.714026881017276E-002 1.55486651878457
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.635254100270
|
|
Vee = 149.343508177484
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.901119543889
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.056540071978
|
|
Vee = 148.958743849353
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.770160358322
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.2739 -154.18214715
|
|
-0.3268 -154.18035270
|
|
-0.3646 -154.17976748
|
|
-0.3954 -154.17925946
|
|
-0.4114 -154.17866826
|
|
-0.4196 -154.17857440
|
|
-0.4258 -154.18002065
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.2816 -154.12445689 0.05769027 1.56983269
|
|
-0.3328 -154.12287379 0.05747891 1.56408133
|
|
-0.3711 -154.12176194 0.05800554 1.57841184
|
|
-0.4007 -154.12247332 0.05678613 1.54523002
|
|
-0.4181 -154.12309734 0.05557091 1.51216221
|
|
-0.4332 -154.12451118 0.05406322 1.47113575
|
|
-0.4453 -154.12580684 0.05421381 1.47523343
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 7042
|
|
* Number of unique beta determinants 7042
|
|
|
|
.. >>>>> [ RES MEM : 1.471096 GB ] [ VIRT MEM : 8.133339 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 45.675025 s ] [ CPU TIME: 3111.678918 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 37965
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.7127704843878746E-01
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -153.9408078558 0.000001 0.258E-01 -153.8778168787 0.000000 0.266E-01
|
|
2 -154.0201411682 0.000002 0.167E-02 -153.9562996269 0.000002 0.223E-02
|
|
3 -154.0212098607 0.000001 0.110E-03 -153.9574795351 0.000000 0.174E-03
|
|
4 -154.0213640021 0.000000 0.543E-05 -153.9576951832 0.000000 0.119E-04
|
|
5 -154.0213739364 0.000000 0.305E-06 -153.9577140330 0.000000 0.999E-06
|
|
6 -154.0213744741 0.000000 0.122E-07 -153.9577155049 0.000000 0.554E-07
|
|
7 -154.0213744972 0.000000 0.440E-09 -153.9577155945 0.000000 0.236E-08
|
|
8 -154.0213744980 0.000000 0.223E-10 -153.9577155986 0.000000 0.920E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.512321 GB ] [ VIRT MEM : 8.183174 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.498927 s ] [ CPU TIME: 3170.838934 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 1.497265 GB ] [ VIRT MEM : 8.157288 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.501266 s ] [ CPU TIME: 3171.007416 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.0213744980315
|
|
* S^2 of state 1 0.1162088437562969E-09
|
|
* Energy of state 2 -153.9577155985621
|
|
* S^2 of state 2 0.1678858383246259E-09
|
|
* Saved determinants 37965
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8629203 1.158856
|
|
# Total weight 0.8629203 1.202415
|
|
|
|
.. >>>>> [ RES MEM : 1.484531 GB ] [ VIRT MEM : 8.140194 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.256593 s ] [ CPU TIME: 3205.794923 s ] <<<<< ..
|
|
|
|
* Number of generators 37953
|
|
|
|
.. >>>>> [ RES MEM : 1.484531 GB ] [ VIRT MEM : 8.140194 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.256977 s ] [ CPU TIME: 3205.822866 s ] <<<<< ..
|
|
|
|
* Number of selectors 37953
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 4
|
|
* PT2 Energy denominator -154.0213744980315
|
|
* PT2 Energy denominator -153.9577155985621
|
|
|
|
.. >>>>> [ RES MEM : 1.492367 GB ] [ VIRT MEM : 8.148205 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.279664 s ] [ CPU TIME: 3207.446151 s ] <<<<< ..
|
|
|
|
* Number of generators 37941
|
|
|
|
.. >>>>> [ RES MEM : 1.492367 GB ] [ VIRT MEM : 8.148205 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 47.280026 s ] [ CPU TIME: 3207.472830 s ] <<<<< ..
|
|
|
|
* Number of selectors 37941
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 4
|
|
* Number of tasks 47774
|
|
* Number of fragmented tasks 8499
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.4242193887755275
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1666383634 0.162E-02 0.6341768022 0.0380801318 4.5483
|
|
6 -154.1671351968 0.808E-03 0.6352908859 0.0382649282 5.6296
|
|
8 -154.1672888699 0.535E-03 0.6354805398 0.0383222556 6.7647
|
|
11 -154.1670582712 0.431E-03 0.6341514965 0.0382816747 8.1587
|
|
14 -154.1668253304 0.397E-03 0.6330257204 0.0382256024 9.2356
|
|
19 -154.1665512715 0.326E-03 0.6319317521 0.0381570587 10.7918
|
|
24 -154.1665651082 0.308E-03 0.6318206977 0.0381720321 12.6870
|
|
28 -154.1662879508 0.281E-03 0.6305261810 0.0381087319 13.8846
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 2.013500 GB ] [ VIRT MEM : 8.559563 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 63.159240 s ] [ CPU TIME: 4327.456418 s ] <<<<< ..
|
|
|
|
* Number of generators 37938
|
|
|
|
.. >>>>> [ RES MEM : 2.013500 GB ] [ VIRT MEM : 8.559563 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 63.159621 s ] [ CPU TIME: 4327.484016 s ] <<<<< ..
|
|
|
|
* Number of selectors 37938
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 4
|
|
* Number of tasks 46964
|
|
* Number of fragmented tasks 8028
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.4242192404717207
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1084971061 0.757E-03 0.6464191490 0.0403602383 4.6741
|
|
8 -154.1075107312 0.531E-03 0.6408328444 0.0401850160 6.6662
|
|
12 -154.1082062006 0.467E-03 0.6437737383 0.0403696370 8.5946
|
|
19 -154.1088263606 0.399E-03 0.6483284556 0.0404455789 10.6976
|
|
25 -154.1085876455 0.327E-03 0.6473227908 0.0403869333 12.8618
|
|
30 -154.1083784378 0.309E-03 0.6462072479 0.0403467182 14.3520
|
|
35 -154.1083771204 0.270E-03 0.6461403078 0.0403469553 15.7721
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 53690
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8629203 1.158856
|
|
# Total weight 0.8629203 1.202415
|
|
|
|
.. >>>>> [ RES MEM : 2.040684 GB ] [ VIRT MEM : 8.591633 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 80.032359 s ] [ CPU TIME: 5519.836232 s ] <<<<< ..
|
|
|
|
* Number of generators 37953
|
|
|
|
.. >>>>> [ RES MEM : 2.040684 GB ] [ VIRT MEM : 8.591633 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 80.032726 s ] [ CPU TIME: 5519.863921 s ] <<<<< ..
|
|
|
|
* Number of selectors 37953
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 4
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8316724 1.202397
|
|
# Total weight 0.8316724 1.247592
|
|
* Correlation ratio 0.7514226731963757
|
|
|
|
Summary at N_det = 37965
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.02137450 -153.95771560
|
|
# Excit. (au) 0.00000000 0.06365890
|
|
# Excit. (eV) 0.00000000 1.73224756
|
|
# PT2 -0.14491678 0.00026840 -0.15066032 0.00024571
|
|
# rPT2 -0.13959640 0.00025855 -0.14481715 0.00023618
|
|
#
|
|
# E+PT2 -154.16629128 0.00026840 -154.10837592 0.00024571
|
|
# E+rPT2 -154.16097090 0.00025855 -154.10253275 0.00023618
|
|
# Excit. (au) 0.00000000 0.00037958 0.05791535 0.00036388
|
|
# Excit. (eV) 0.00000000 0.01032878 1.57595769 0.00990180
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 37965
|
|
N_states = 2
|
|
N_sop = 7622
|
|
|
|
* State 1
|
|
< S^2 > = 1.162088437562969E-010
|
|
E = -154.021374498032
|
|
Variance = 0.630472106730295
|
|
PT norm = 0.195224417700435
|
|
PT2 = -0.144916777340434
|
|
rPT2 = -0.139596399342748
|
|
E+PT2 = -154.166291275372 +/- 2.684003040812061E-004
|
|
E+rPT2 = -154.160970897374 +/- 2.585464341662591E-004
|
|
|
|
* State 2
|
|
< S^2 > = 1.678858383246259E-010
|
|
E = -153.957715598562
|
|
Variance = 0.646204837299610
|
|
PT norm = 0.200869639442798
|
|
PT2 = -0.150660321871663
|
|
rPT2 = -0.144817150834474
|
|
E+PT2 = -154.108375920434 +/- 2.457093787567505E-004
|
|
E+rPT2 = -154.102532749397 +/- 2.361798496300295E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 6.365889946937386E-002 1.73224756321028
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.791535493814495E-002 1.57595769484400
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.843814797762548E-002 1.59018362360262
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.597630237449
|
|
Vee = 149.181847717132
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.944588415241
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.063487174898
|
|
Vee = 148.828251935769
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.827700033523
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.2082 -154.18523879
|
|
-0.2739 -154.18407007
|
|
-0.3268 -154.18279416
|
|
-0.3646 -154.18210434
|
|
-0.3954 -154.18154703
|
|
-0.4114 -154.18103353
|
|
-0.4196 -154.18084753
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.2141 -154.12476589 0.06047291 1.64555226
|
|
-0.2816 -154.12464685 0.05942322 1.61698871
|
|
-0.3328 -154.12389387 0.05890029 1.60275904
|
|
-0.3711 -154.12318288 0.05892145 1.60333505
|
|
-0.4007 -154.12337682 0.05817021 1.58289278
|
|
-0.4181 -154.12363695 0.05739658 1.56184112
|
|
-0.4332 -154.12438671 0.05646082 1.53637781
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 15457
|
|
* Number of unique beta determinants 15457
|
|
|
|
.. >>>>> [ RES MEM : 2.034340 GB ] [ VIRT MEM : 8.579052 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 80.501578 s ] [ CPU TIME: 5553.476798 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 90024
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.1651770845055580
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -154.0213747838 0.000000 0.171E-01 -153.9577156009 0.000000 0.178E-01
|
|
2 -154.0767962311 0.000002 0.571E-03 -154.0131369674 0.000002 0.670E-03
|
|
3 -154.0774166762 0.000000 0.693E-04 -154.0138025689 0.000000 0.975E-04
|
|
4 -154.0774794067 0.000000 0.327E-05 -154.0138727148 0.000000 0.439E-05
|
|
5 -154.0774841565 0.000000 0.220E-06 -154.0138788704 0.000000 0.466E-06
|
|
6 -154.0774844996 0.000000 0.120E-07 -154.0138794448 0.000000 0.325E-07
|
|
7 -154.0774845236 0.000000 0.763E-09 -154.0138795013 0.000000 0.249E-08
|
|
8 -154.0774845250 0.000000 0.449E-10 -154.0138795059 0.000000 0.189E-09
|
|
9 -154.0774845251 -0.000000 0.232E-11 -154.0138795063 0.000000 0.123E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.137230 GB ] [ VIRT MEM : 8.699249 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84.161483 s ] [ CPU TIME: 5816.306211 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.097008 GB ] [ VIRT MEM : 8.638206 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84.166765 s ] [ CPU TIME: 5816.686273 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.0774845251192
|
|
* S^2 of state 1 -0.2843385581938936E-12
|
|
* Energy of state 2 -154.0138795062693
|
|
* S^2 of state 2 0.9065758463186809E-12
|
|
* Saved determinants 90024
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8316724 1.202397
|
|
# Total weight 0.8316724 1.252412
|
|
|
|
.. >>>>> [ RES MEM : 2.060295 GB ] [ VIRT MEM : 8.597675 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85.641111 s ] [ CPU TIME: 5865.896369 s ] <<<<< ..
|
|
|
|
* Number of generators 89937
|
|
|
|
.. >>>>> [ RES MEM : 2.060295 GB ] [ VIRT MEM : 8.597675 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85.641619 s ] [ CPU TIME: 5865.933373 s ] <<<<< ..
|
|
|
|
* Number of selectors 89937
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 9
|
|
* PT2 Energy denominator -154.0774845251192
|
|
* PT2 Energy denominator -154.0138795062693
|
|
|
|
.. >>>>> [ RES MEM : 2.083702 GB ] [ VIRT MEM : 8.618671 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85.688032 s ] [ CPU TIME: 5869.265668 s ] <<<<< ..
|
|
|
|
* Number of generators 89850
|
|
|
|
.. >>>>> [ RES MEM : 2.083702 GB ] [ VIRT MEM : 8.618671 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 85.688538 s ] [ CPU TIME: 5869.302685 s ] <<<<< ..
|
|
|
|
* Number of selectors 89850
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 9
|
|
* Number of tasks 122358
|
|
* Number of fragmented tasks 13680
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.9964806865900755
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1730015836 0.160E-02 0.4665487376 0.0219778695 9.6929
|
|
7 -154.1727452369 0.653E-03 0.4635457277 0.0219691236 11.3953
|
|
9 -154.1734154413 0.692E-03 0.4673110579 0.0220891880 12.4148
|
|
11 -154.1731984367 0.776E-03 0.4665420688 0.0220247571 14.2348
|
|
14 -154.1730943858 0.610E-03 0.4666515176 0.0219789826 16.1908
|
|
17 -154.1730418553 0.477E-03 0.4668938103 0.0219475479 17.4674
|
|
19 -154.1729822734 0.449E-03 0.4665258741 0.0219430029 18.4729
|
|
21 -154.1729823839 0.408E-03 0.4657709866 0.0219672956 19.7598
|
|
22 -154.1728161763 0.424E-03 0.4646447593 0.0219416390 22.0678
|
|
28 -154.1729856991 0.356E-03 0.4657725726 0.0219703007 23.9298
|
|
30 -154.1731223300 0.345E-03 0.4666832674 0.0219960085 25.6998
|
|
33 -154.1729104851 0.340E-03 0.4659381604 0.0219374824 27.8815
|
|
35 -154.1729515098 0.322E-03 0.4664575722 0.0219332451 29.0638
|
|
39 -154.1728977945 0.282E-03 0.4658836382 0.0219325452 30.0898
|
|
41 -154.1727897895 0.283E-03 0.4652515703 0.0219129000 32.5618
|
|
47 -154.1728939840 0.278E-03 0.4661583854 0.0219244075 34.3089
|
|
48 -154.1729223982 0.274E-03 0.4662970331 0.0219292699 36.9718
|
|
55 -154.1728463854 0.245E-03 0.4654911161 0.0219231186 38.1228
|
|
58 -154.1728027372 0.244E-03 0.4652928615 0.0219152117 40.3368
|
|
62 -154.1726799349 0.218E-03 0.4642401904 0.0219063008 41.3759
|
|
70 -154.1727404996 0.188E-03 0.4646703230 0.0219135412 42.5363
|
|
71 -154.1727316696 0.186E-03 0.4646653009 0.0219099186 44.1568
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.043751 GB ] [ VIRT MEM : 9.290287 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 130.918814 s ] [ CPU TIME: 9069.337265 s ] <<<<< ..
|
|
|
|
* Number of generators 89860
|
|
|
|
.. >>>>> [ RES MEM : 3.043751 GB ] [ VIRT MEM : 9.290287 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 130.919302 s ] [ CPU TIME: 9069.372833 s ] <<<<< ..
|
|
|
|
* Number of selectors 89860
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 9
|
|
* Number of tasks 120154
|
|
* Number of fragmented tasks 13122
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.9964811809360981
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1133082741 0.158E-02 0.4744853863 0.0234534137 6.9204
|
|
4 -154.1130590417 0.110E-02 0.4730924718 0.0233969053 8.9437
|
|
6 -154.1137881917 0.862E-03 0.4776621723 0.0234911832 10.5022
|
|
8 -154.1142469758 0.778E-03 0.4809511271 0.0235236528 11.5688
|
|
10 -154.1145387328 0.616E-03 0.4824699139 0.0235831726 13.5439
|
|
11 -154.1144377045 0.565E-03 0.4821136881 0.0235646377 14.6417
|
|
15 -154.1147868811 0.536E-03 0.4838183046 0.0236464503 17.2454
|
|
18 -154.1149446144 0.530E-03 0.4845050701 0.0236827802 18.5038
|
|
22 -154.1144490578 0.498E-03 0.4820211794 0.0235727105 20.8487
|
|
25 -154.1142808137 0.432E-03 0.4811378536 0.0235398755 22.6167
|
|
28 -154.1143922297 0.395E-03 0.4821207556 0.0235503932 23.7327
|
|
30 -154.1144779308 0.361E-03 0.4825899559 0.0235663299 25.1744
|
|
32 -154.1144633305 0.338E-03 0.4825147783 0.0235644476 26.6895
|
|
34 -154.1144206337 0.314E-03 0.4826214008 0.0235424530 28.1277
|
|
38 -154.1145432109 0.322E-03 0.4827201335 0.0235909943 30.3021
|
|
41 -154.1145589092 0.323E-03 0.4823812495 0.0236105187 32.2248
|
|
42 -154.1145241406 0.317E-03 0.4821837513 0.0236034430 34.2017
|
|
47 -154.1145842042 0.305E-03 0.4824347483 0.0236209619 35.2138
|
|
52 -154.1145331158 0.291E-03 0.4821123466 0.0236108475 36.3250
|
|
55 -154.1145260032 0.268E-03 0.4820744494 0.0236115830 37.9337
|
|
58 -154.1144619204 0.255E-03 0.4814606535 0.0236087511 39.6117
|
|
67 -154.1145794972 0.251E-03 0.4826042410 0.0236154904 41.0387
|
|
69 -154.1145639056 0.244E-03 0.4825545532 0.0236116604 44.8097
|
|
77 -154.1145902400 0.220E-03 0.4826347942 0.0236211603 45.8726
|
|
80 -154.1145581624 0.203E-03 0.4824967942 0.0236130329 47.0517
|
|
87 -154.1145583326 0.190E-03 0.4825690850 0.0236101739 48.4587
|
|
91 -154.1146109479 0.178E-03 0.4829075642 0.0236181290 50.8339
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 127313
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8316724 1.202397
|
|
# Total weight 0.8316724 1.252412
|
|
|
|
.. >>>>> [ RES MEM : 3.006878 GB ] [ VIRT MEM : 9.192421 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 182.202024 s ] [ CPU TIME: 12703.537831 s ] <<<<< ..
|
|
|
|
* Number of generators 89937
|
|
|
|
.. >>>>> [ RES MEM : 3.006878 GB ] [ VIRT MEM : 9.192421 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 182.202511 s ] [ CPU TIME: 12703.572434 s ] <<<<< ..
|
|
|
|
* Number of selectors 89937
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 9
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.7883006 1.268552
|
|
# Total weight 0.7883006 1.321319
|
|
* Correlation ratio 0.8368712935415119
|
|
|
|
Summary at N_det = 90024
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.07748453 -154.01387951
|
|
# Excit. (au) 0.00000000 0.06360502
|
|
# Excit. (eV) 0.00000000 1.73078140
|
|
# PT2 -0.09523573 0.00017745 -0.10074134 0.00017521
|
|
# rPT2 -0.09319357 0.00017364 -0.09841686 0.00017116
|
|
#
|
|
# E+PT2 -154.17272026 0.00017745 -154.11462084 0.00017521
|
|
# E+rPT2 -154.17067809 0.00017364 -154.11229636 0.00017116
|
|
# Excit. (au) 0.00000000 0.00025095 0.05809941 0.00024937
|
|
# Excit. (eV) 0.00000000 0.00682873 1.58096619 0.00678571
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 90024
|
|
N_states = 2
|
|
N_sop = 17093
|
|
|
|
* State 1
|
|
< S^2 > = -2.843385581938936E-013
|
|
E = -154.077484525119
|
|
Variance = 0.464462284279399
|
|
PT norm = 0.148030871993916
|
|
PT2 = -9.523573052927650E-002
|
|
rPT2 = -9.319356693717908E-002
|
|
E+PT2 = -154.172720255648 +/- 1.774493417901810E-004
|
|
E+rPT2 = -154.170678092056 +/- 1.736442511668234E-004
|
|
|
|
* State 2
|
|
< S^2 > = 9.065758463186809E-013
|
|
E = -154.013879506269
|
|
Variance = 0.483058367116307
|
|
PT norm = 0.153683751480008
|
|
PT2 = -0.100741335786187
|
|
rPT2 = -9.841685798834768E-002
|
|
E+PT2 = -154.114620842056 +/- 1.752060363224255E-004
|
|
E+rPT2 = -154.112296364258 +/- 1.711633805615041E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 6.360501884987002E-002 1.73078139630169
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.809941359295930E-002 1.58096618790542
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.838172779868955E-002 1.58864835173502
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.678453179525
|
|
Vee = 149.151363803147
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.999785244214
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.159011811945
|
|
Vee = 148.808141622070
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.887171076562
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1396 -154.19017363
|
|
-0.2082 -154.18772265
|
|
-0.2739 -154.18634431
|
|
-0.3268 -154.18516980
|
|
-0.3646 -154.18445116
|
|
-0.3954 -154.18388131
|
|
-0.4114 -154.18340464
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.1448 -154.13300538 0.05716825 1.55562794
|
|
-0.2141 -154.12885413 0.05886852 1.60189472
|
|
-0.2816 -154.12754146 0.05880285 1.60010762
|
|
-0.3328 -154.12655863 0.05861117 1.59489177
|
|
-0.3711 -154.12578753 0.05866363 1.59631932
|
|
-0.4007 -154.12566128 0.05822003 1.58424836
|
|
-0.4181 -154.12567395 0.05773070 1.57093288
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 35202
|
|
* Number of unique alpha determinants 35202
|
|
|
|
.. >>>>> [ RES MEM : 3.050068 GB ] [ VIRT MEM : 9.229137 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 183.821559 s ] [ CPU TIME: 12819.521282 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 217360
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.3923803083598614
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -154.0774850566 0.000000 0.567E-02 -154.0138759968 0.000004 0.646E-02
|
|
2 -154.0958999417 0.000001 0.997E-03 -154.0344798793 0.000001 0.152E-02
|
|
3 -154.0966852589 0.000001 0.135E-03 -154.0356887511 0.000000 0.312E-03
|
|
4 -154.0969576544 0.000000 0.471E-04 -154.0362232998 0.000000 0.102E-03
|
|
5 -154.0970212445 0.000000 0.176E-05 -154.0363551629 0.000000 0.444E-05
|
|
6 -154.0970248724 0.000000 0.144E-06 -154.0363634513 0.000000 0.405E-06
|
|
7 -154.0970251448 0.000000 0.115E-07 -154.0363641458 0.000000 0.265E-07
|
|
8 -154.0970251652 0.000000 0.950E-09 -154.0363641948 0.000000 0.203E-08
|
|
9 -154.0970251674 0.000000 0.143E-09 -154.0363641985 0.000000 0.197E-09
|
|
10 -154.0970251676 0.000000 0.100E-10 -154.0363641989 0.000000 0.156E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.785439 GB ] [ VIRT MEM : 8.994595 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 198.443880 s ] [ CPU TIME: 13849.857316 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.678707 GB ] [ VIRT MEM : 8.848591 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 198.459105 s ] [ CPU TIME: 13850.951490 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.0970251676225
|
|
* S^2 of state 1 0.1557289588808099E-10
|
|
* Energy of state 2 -154.0363641988733
|
|
* S^2 of state 2 0.1060784129915800E-10
|
|
* Saved determinants 217360
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.7883006 1.268552
|
|
# Total weight 0.7883006 1.368011
|
|
|
|
.. >>>>> [ RES MEM : 2.535007 GB ] [ VIRT MEM : 8.702251 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 201.862420 s ] [ CPU TIME: 13926.048645 s ] <<<<< ..
|
|
|
|
* Number of generators 216326
|
|
|
|
.. >>>>> [ RES MEM : 2.535007 GB ] [ VIRT MEM : 8.702251 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 201.863193 s ] [ CPU TIME: 13926.105805 s ] <<<<< ..
|
|
|
|
* Number of selectors 216326
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 22
|
|
* PT2 Energy denominator -154.0970251676225
|
|
* PT2 Energy denominator -154.0363641988733
|
|
|
|
.. >>>>> [ RES MEM : 2.580635 GB ] [ VIRT MEM : 8.750607 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 202.002375 s ] [ CPU TIME: 13936.099729 s ] <<<<< ..
|
|
|
|
* Number of generators 215524
|
|
|
|
.. >>>>> [ RES MEM : 2.580635 GB ] [ VIRT MEM : 8.750607 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 202.003136 s ] [ CPU TIME: 13936.156370 s ] <<<<< ..
|
|
|
|
* Number of selectors 215524
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 22
|
|
* Number of tasks 284179
|
|
* Number of fragmented tasks 17011
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 2.396193711012602
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1782175572 0.219E-02 0.4216402221 0.0172108090 15.9495
|
|
4 -154.1794780311 0.201E-02 0.4303028515 0.0174125586 18.4891
|
|
6 -154.1791377611 0.124E-02 0.4272377078 0.0173997881 20.6148
|
|
7 -154.1788851192 0.107E-02 0.4252387318 0.0173663389 22.3009
|
|
8 -154.1786130858 0.908E-03 0.4228986934 0.0173399667 29.5058
|
|
15 -154.1787736778 0.657E-03 0.4239582655 0.0173586794 32.9398
|
|
18 -154.1785377350 0.548E-03 0.4224435199 0.0173145415 34.8459
|
|
19 -154.1783408243 0.555E-03 0.4209717119 0.0172858609 37.3088
|
|
20 -154.1784228101 0.542E-03 0.4215890526 0.0172911290 40.7268
|
|
26 -154.1782820455 0.429E-03 0.4210196270 0.0172554059 42.3398
|
|
27 -154.1783453154 0.417E-03 0.4216458645 0.0172609773 44.8248
|
|
28 -154.1783574528 0.402E-03 0.4219731830 0.0172576879 46.2648
|
|
29 -154.1783984216 0.376E-03 0.4221103330 0.0172650863 48.6448
|
|
31 -154.1783972386 0.351E-03 0.4219687555 0.0172686687 49.7305
|
|
34 -154.1784607285 0.307E-03 0.4219944799 0.0172912779 52.2998
|
|
35 -154.1784614891 0.298E-03 0.4218506671 0.0172954551 55.8373
|
|
40 -154.1784918663 0.269E-03 0.4221390194 0.0172960293 58.0827
|
|
41 -154.1784678800 0.263E-03 0.4219813302 0.0172915911 60.4376
|
|
43 -154.1783298050 0.255E-03 0.4213343319 0.0172601048 61.8850
|
|
45 -154.1783049709 0.249E-03 0.4212813511 0.0172530510 63.4158
|
|
50 -154.1783503924 0.242E-03 0.4213778828 0.0172660715 66.6428
|
|
52 -154.1783333723 0.236E-03 0.4212422759 0.0172618108 69.7578
|
|
56 -154.1783545976 0.220E-03 0.4212876138 0.0172691510 70.9768
|
|
58 -154.1783197474 0.214E-03 0.4211937042 0.0172596210 72.5287
|
|
61 -154.1783395084 0.200E-03 0.4215054105 0.0172537814 74.8598
|
|
64 -154.1783053403 0.198E-03 0.4214322646 0.0172439719 76.1168
|
|
67 -154.1783689042 0.187E-03 0.4220365189 0.0172470839 77.5398
|
|
69 -154.1783546231 0.182E-03 0.4218806204 0.0172481309 78.6712
|
|
74 -154.1782691082 0.179E-03 0.4212778444 0.0172370175 81.7038
|
|
77 -154.1783798648 0.184E-03 0.4220522899 0.0172521249 83.2389
|
|
81 -154.1784311885 0.178E-03 0.4224211563 0.0172591165 85.5108
|
|
84 -154.1784970116 0.184E-03 0.4228545617 0.0172678947 86.5757
|
|
85 -154.1784918451 0.181E-03 0.4228235576 0.0172670269 89.3198
|
|
91 -154.1785019020 0.174E-03 0.4229583427 0.0172669232 94.5147
|
|
98 -154.1785125742 0.165E-03 0.4229879637 0.0172706975 95.5338
|
|
103 -154.1785731249 0.158E-03 0.4232178397 0.0172861777 100.7484
|
|
109 -154.1785177560 0.147E-03 0.4228193080 0.0172782128 101.8404
|
|
113 -154.1785309844 0.143E-03 0.4229262866 0.0172799212 103.0859
|
|
114 -154.1785318439 0.141E-03 0.4229403561 0.0172798172 106.7077
|
|
122 -154.1785502383 0.130E-03 0.4230330830 0.0172843552 108.5582
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.168121 GB ] [ VIRT MEM : 9.267906 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 311.584272 s ] [ CPU TIME: 21707.922234 s ] <<<<< ..
|
|
|
|
* Number of generators 215734
|
|
|
|
.. >>>>> [ RES MEM : 3.168121 GB ] [ VIRT MEM : 9.267906 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 311.585048 s ] [ CPU TIME: 21707.977812 s ] <<<<< ..
|
|
|
|
* Number of selectors 215734
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 22
|
|
* Number of tasks 281464
|
|
* Number of fragmented tasks 17038
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 2.396204092279076
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1196717188 0.854E-03 0.4225949396 0.0180792716 16.5815
|
|
5 -154.1199889833 0.528E-03 0.4266191372 0.0180238155 20.0839
|
|
7 -154.1194591837 0.711E-03 0.4245034980 0.0179041003 22.4784
|
|
8 -154.1196862458 0.683E-03 0.4262645134 0.0179266327 24.6926
|
|
9 -154.1198266852 0.569E-03 0.4275970219 0.0179387201 26.4519
|
|
12 -154.1199172177 0.508E-03 0.4275106203 0.0179758171 29.1350
|
|
13 -154.1198159098 0.478E-03 0.4263276469 0.0179854228 32.1928
|
|
15 -154.1199906623 0.462E-03 0.4275670960 0.0180077879 34.5499
|
|
18 -154.1201513571 0.397E-03 0.4285190216 0.0180350478 35.7422
|
|
19 -154.1201863080 0.377E-03 0.4289541646 0.0180338690 37.5329
|
|
20 -154.1202632418 0.360E-03 0.4293283802 0.0180538116 39.6112
|
|
23 -154.1205600525 0.376E-03 0.4320169090 0.0180719338 41.6782
|
|
25 -154.1204487559 0.366E-03 0.4315495828 0.0180493960 43.5519
|
|
26 -154.1205701795 0.351E-03 0.4319644684 0.0180887718 45.4753
|
|
28 -154.1207718031 0.356E-03 0.4327835365 0.0181348262 48.4219
|
|
30 -154.1209314343 0.356E-03 0.4338764644 0.0181576327 50.0259
|
|
31 -154.1209089237 0.351E-03 0.4333905633 0.0181665666 52.1439
|
|
34 -154.1208993530 0.329E-03 0.4336501373 0.0181561670 53.6239
|
|
36 -154.1208569217 0.314E-03 0.4332985502 0.0181514998 55.9679
|
|
37 -154.1208761214 0.306E-03 0.4333577635 0.0181562502 57.1267
|
|
40 -154.1209367418 0.266E-03 0.4336517308 0.0181657351 59.3389
|
|
41 -154.1209598107 0.261E-03 0.4336073604 0.0181744936 60.6409
|
|
42 -154.1209226328 0.257E-03 0.4334513343 0.0181659100 62.6809
|
|
46 -154.1209439866 0.242E-03 0.4331815170 0.0181819071 64.3349
|
|
47 -154.1208927577 0.242E-03 0.4327478223 0.0181778386 68.1679
|
|
52 -154.1208933843 0.217E-03 0.4327779622 0.0181750721 70.4033
|
|
56 -154.1208809736 0.200E-03 0.4323872820 0.0181837303 71.4729
|
|
58 -154.1207796092 0.211E-03 0.4318465986 0.0181643883 73.4469
|
|
63 -154.1209231606 0.221E-03 0.4328279831 0.0181859943 75.8489
|
|
67 -154.1209450208 0.212E-03 0.4329023310 0.0181917958 76.9045
|
|
68 -154.1209353601 0.214E-03 0.4328480981 0.0181896140 78.1824
|
|
69 -154.1209187752 0.211E-03 0.4327572627 0.0181855665 80.4469
|
|
71 -154.1209322801 0.207E-03 0.4329967920 0.0181830394 81.8399
|
|
74 -154.1208751924 0.206E-03 0.4326822252 0.0181718545 83.2639
|
|
78 -154.1208111506 0.187E-03 0.4322157947 0.0181655770 84.9631
|
|
80 -154.1208058527 0.183E-03 0.4322444852 0.0181630575 88.2399
|
|
87 -154.1208494849 0.182E-03 0.4325435816 0.0181684125 90.3739
|
|
89 -154.1208470716 0.178E-03 0.4325331819 0.0181683085 91.9571
|
|
91 -154.1208330863 0.174E-03 0.4324723173 0.0181644954 93.4339
|
|
93 -154.1207887995 0.173E-03 0.4322411653 0.0181553714 94.5669
|
|
97 -154.1207795678 0.158E-03 0.4323342934 0.0181480354 97.7354
|
|
104 -154.1207569527 0.156E-03 0.4321670729 0.0181460476 100.1088
|
|
105 -154.1207604939 0.155E-03 0.4322367933 0.0181450354 103.0299
|
|
114 -154.1207025057 0.147E-03 0.4321905893 0.0181244600 106.8554
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 307393
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.7883006 1.268552
|
|
# Total weight 0.7883006 1.368011
|
|
|
|
.. >>>>> [ RES MEM : 3.081303 GB ] [ VIRT MEM : 9.106918 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 419.457403 s ] [ CPU TIME: 29366.791067 s ] <<<<< ..
|
|
|
|
* Number of generators 216326
|
|
|
|
.. >>>>> [ RES MEM : 3.081303 GB ] [ VIRT MEM : 9.106918 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 419.458174 s ] [ CPU TIME: 29366.847357 s ] <<<<< ..
|
|
|
|
* Number of selectors 216326
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 22
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.7803312 1.281507
|
|
# Total weight 0.7803312 1.381982
|
|
* Correlation ratio 0.8612957871946604
|
|
|
|
Summary at N_det = 217360
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.09702517 -154.03636420
|
|
# Excit. (au) 0.00000000 0.06066097
|
|
# Excit. (eV) 0.00000000 1.65066968
|
|
# PT2 -0.08152507 0.00012988 -0.08431164 0.00014487
|
|
# rPT2 -0.08013990 0.00012767 -0.08281117 0.00014229
|
|
#
|
|
# E+PT2 -154.17855024 0.00012988 -154.12067584 0.00014487
|
|
# E+rPT2 -154.17716507 0.00012767 -154.11917537 0.00014229
|
|
# Excit. (au) 0.00000000 0.00018367 0.05787440 0.00019457
|
|
# Excit. (eV) 0.00000000 0.00499804 1.57484317 0.00529440
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 217360
|
|
N_states = 2
|
|
N_sop = 33405
|
|
|
|
* State 1
|
|
< S^2 > = 1.557289588808099E-011
|
|
E = -154.097025167622
|
|
Variance = 0.423033082961030
|
|
PT norm = 0.131469978386002
|
|
PT2 = -8.152507063264980E-002
|
|
rPT2 = -8.013990406377006E-002
|
|
E+PT2 = -154.178550238255 +/- 1.298775271453701E-004
|
|
E+rPT2 = -154.177165071686 +/- 1.276708193528535E-004
|
|
|
|
* State 2
|
|
< S^2 > = 1.060784129915800E-011
|
|
E = -154.036364198873
|
|
Variance = 0.432049703462301
|
|
PT norm = 0.134607589285529
|
|
PT2 = -8.431164237072156E-002
|
|
rPT2 = -8.281116996375761E-002
|
|
E+PT2 = -154.120675841244 +/- 1.448709177951463E-004
|
|
E+rPT2 = -154.119175368837 +/- 1.422926876882371E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 6.066096874911864E-002 1.65066968127826
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.787439701104688E-002 1.57484317244413
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.798970284914162E-002 1.57798080533958
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.805471776207
|
|
Vee = 149.216656298989
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.041970702551
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.418031838775
|
|
Vee = 148.972439131682
|
|
Vecp = 0.000000000000000E+000
|
|
T = 153.959408901175
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0932 -154.21699036
|
|
-0.1396 -154.19627497
|
|
-0.2082 -154.19170974
|
|
-0.2739 -154.18967530
|
|
-0.3268 -154.18827730
|
|
-0.3646 -154.18741941
|
|
-0.3954 -154.18676491
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0984 -154.15567862 0.06131174 1.66837804
|
|
-0.1448 -154.13906269 0.05721228 1.55682611
|
|
-0.2141 -154.13328412 0.05842562 1.58984282
|
|
-0.2816 -154.13116384 0.05851146 1.59217866
|
|
-0.3328 -154.12987347 0.05840383 1.58924987
|
|
-0.3711 -154.12895592 0.05846349 1.59087328
|
|
-0.4007 -154.12861899 0.05814593 1.58223188
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 74795
|
|
* Number of unique alpha determinants 74795
|
|
|
|
.. >>>>> [ RES MEM : 3.254742 GB ] [ VIRT MEM : 9.244549 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 424.399056 s ] [ CPU TIME: 29720.316643 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 524441
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.9165960252285004
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -154.0970124050 0.000006 0.237E-02 -154.0363305260 0.000012 0.301E-02
|
|
2 -154.1052478099 0.000000 0.538E-03 -154.0468542564 0.000000 0.829E-03
|
|
3 -154.1056426732 0.000000 0.874E-04 -154.0474505489 0.000000 0.189E-03
|
|
4 -154.1058540669 0.000000 0.264E-04 -154.0478317926 0.000000 0.571E-04
|
|
5 -154.1059072932 0.000000 0.165E-05 -154.0479389947 0.000000 0.414E-05
|
|
6 -154.1059108403 0.000000 0.180E-06 -154.0479467727 0.000000 0.449E-06
|
|
7 -154.1059112187 0.000000 0.169E-07 -154.0479476001 0.000000 0.338E-07
|
|
8 -154.1059112525 0.000000 0.162E-08 -154.0479476690 0.000000 0.304E-08
|
|
9 -154.1059112566 0.000000 0.306E-09 -154.0479476748 0.000000 0.324E-09
|
|
10 -154.1059112572 0.000000 0.280E-10 -154.0479476755 0.000000 0.354E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.697678 GB ] [ VIRT MEM : 9.844742 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 469.460432 s ] [ CPU TIME: 32807.012969 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.205521 GB ] [ VIRT MEM : 9.257328 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 469.533545 s ] [ CPU TIME: 32811.997522 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1059112572138
|
|
* S^2 of state 1 0.3190373048657686E-10
|
|
* Energy of state 2 -154.0479476754522
|
|
* S^2 of state 2 0.8536438945566483E-10
|
|
* Saved determinants 524441
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.7803312 1.281507
|
|
# Total weight 0.7803312 1.437218
|
|
|
|
.. >>>>> [ RES MEM : 3.115746 GB ] [ VIRT MEM : 9.160625 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 477.475786 s ] [ CPU TIME: 32937.621186 s ] <<<<< ..
|
|
|
|
* Number of generators 520331
|
|
|
|
.. >>>>> [ RES MEM : 3.115746 GB ] [ VIRT MEM : 9.160625 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 477.477284 s ] [ CPU TIME: 32937.727908 s ] <<<<< ..
|
|
|
|
* Number of selectors 520331
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 53
|
|
* PT2 Energy denominator -154.1059112572138
|
|
* PT2 Energy denominator -154.0479476754522
|
|
|
|
.. >>>>> [ RES MEM : 3.302708 GB ] [ VIRT MEM : 9.351131 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 477.907532 s ] [ CPU TIME: 32968.199231 s ] <<<<< ..
|
|
|
|
* Number of generators 515891
|
|
|
|
.. >>>>> [ RES MEM : 3.302708 GB ] [ VIRT MEM : 9.351131 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 477.908970 s ] [ CPU TIME: 32968.301542 s ] <<<<< ..
|
|
|
|
* Number of selectors 515891
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 52
|
|
* Number of tasks 677771
|
|
* Number of fragmented tasks 19210
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 5.771528637297451
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1799241857 0.751E-03 0.3883542172 0.0153834914 34.0757
|
|
4 -154.1807536794 0.104E-02 0.3949012438 0.0154601181 35.1312
|
|
5 -154.1799127368 0.116E-02 0.3916419231 0.0152357713 43.5560
|
|
7 -154.1806644219 0.973E-03 0.3953205401 0.0153907402 45.7413
|
|
8 -154.1804792900 0.798E-03 0.3942182439 0.0153651542 49.8431
|
|
9 -154.1804755252 0.700E-03 0.3947803844 0.0153403552 54.1000
|
|
11 -154.1807603830 0.739E-03 0.3962527029 0.0153932747 58.5373
|
|
12 -154.1807476633 0.685E-03 0.3965181835 0.0153796911 60.7200
|
|
13 -154.1810445817 0.698E-03 0.3982472382 0.0154365702 65.1558
|
|
14 -154.1812627020 0.683E-03 0.3995455536 0.0154790695 69.2660
|
|
18 -154.1811540778 0.520E-03 0.3989740560 0.0154562959 71.0983
|
|
19 -154.1811261019 0.492E-03 0.3987664960 0.0154499123 75.3710
|
|
20 -154.1811180533 0.457E-03 0.3990221455 0.0154408321 78.4440
|
|
22 -154.1810557991 0.420E-03 0.3987866205 0.0154243200 81.3460
|
|
24 -154.1809288434 0.399E-03 0.3979217747 0.0154056136 86.4020
|
|
26 -154.1808368397 0.349E-03 0.3972885654 0.0153954971 88.3692
|
|
27 -154.1809583527 0.358E-03 0.3979316729 0.0154199503 92.8915
|
|
29 -154.1808938770 0.337E-03 0.3980901642 0.0153945910 99.7890
|
|
30 -154.1809517373 0.331E-03 0.3984628899 0.0154020338 100.8300
|
|
32 -154.1811698315 0.338E-03 0.3998212835 0.0154393025 103.2830
|
|
33 -154.1811938754 0.328E-03 0.4002533724 0.0154324351 106.6650
|
|
34 -154.1811743588 0.319E-03 0.4001772010 0.0154263917 109.8805
|
|
36 -154.1812836776 0.320E-03 0.4010043811 0.0154419453 112.3620
|
|
39 -154.1811297839 0.304E-03 0.3999907857 0.0154164977 127.6100
|
|
45 -154.1811976997 0.279E-03 0.4011325725 0.0154034817 128.6204
|
|
47 -154.1812611880 0.275E-03 0.4016236339 0.0154133325 133.0030
|
|
51 -154.1812461606 0.268E-03 0.4016168727 0.0154046223 138.3810
|
|
52 -154.1812339624 0.263E-03 0.4014733536 0.0154056833 139.7747
|
|
54 -154.1811173113 0.259E-03 0.4007872807 0.0153859439 143.3720
|
|
56 -154.1810809021 0.253E-03 0.4006894029 0.0153767125 145.4452
|
|
61 -154.1810276142 0.239E-03 0.4005527599 0.0153623965 147.4648
|
|
62 -154.1810352786 0.225E-03 0.4006053667 0.0153629441 152.2766
|
|
63 -154.1810538910 0.222E-03 0.4006441272 0.0153680020 154.3970
|
|
68 -154.1811484282 0.225E-03 0.4011657850 0.0153872785 157.2900
|
|
70 -154.1811199088 0.219E-03 0.4011275008 0.0153787814 160.5980
|
|
71 -154.1811080999 0.207E-03 0.4009848736 0.0153788894 163.0270
|
|
74 -154.1811257471 0.200E-03 0.4011996385 0.0153778921 166.0489
|
|
75 -154.1811325675 0.197E-03 0.4013309850 0.0153758227 169.9762
|
|
77 -154.1811682925 0.194E-03 0.4016072732 0.0153795102 172.6670
|
|
82 -154.1811429499 0.194E-03 0.4016551988 0.0153678717 174.9310
|
|
85 -154.1811438742 0.195E-03 0.4016126371 0.0153697892 176.9740
|
|
86 -154.1811204625 0.194E-03 0.4013617571 0.0153691229 178.4481
|
|
87 -154.1811270985 0.192E-03 0.4012821718 0.0153736615 180.2281
|
|
91 -154.1810728375 0.182E-03 0.4008340422 0.0153677346 182.6150
|
|
92 -154.1810816731 0.181E-03 0.4008478118 0.0153700921 184.9070
|
|
93 -154.1810934939 0.179E-03 0.4008948294 0.0153722445 189.7480
|
|
97 -154.1810501936 0.174E-03 0.4005699048 0.0153674411 194.2055
|
|
103 -154.1810255959 0.166E-03 0.4004567769 0.0153620896 195.5000
|
|
104 -154.1810337740 0.164E-03 0.4005340107 0.0153626249 198.1256
|
|
105 -154.1810411485 0.163E-03 0.4006185132 0.0153625000 199.9074
|
|
111 -154.1810705674 0.164E-03 0.4007287129 0.0153696403 202.7880
|
|
114 -154.1811178364 0.163E-03 0.4010389345 0.0153768723 204.4981
|
|
115 -154.1811302018 0.162E-03 0.4011300359 0.0153785934 210.9993
|
|
120 -154.1811947629 0.156E-03 0.4015481485 0.0153880573 212.1990
|
|
123 -154.1812148313 0.156E-03 0.4016786546 0.0153909479 217.6520
|
|
124 -154.1812056664 0.155E-03 0.4016177719 0.0153897047 220.3670
|
|
126 -154.1812182046 0.154E-03 0.4017236264 0.0153909341 222.3153
|
|
131 -154.1812451930 0.153E-03 0.4017311193 0.0154011446 224.1570
|
|
135 -154.1812688604 0.150E-03 0.4019395159 0.0154031265 225.3890
|
|
136 -154.1812790919 0.149E-03 0.4020330981 0.0154036800 227.4560
|
|
137 -154.1812970123 0.149E-03 0.4021598076 0.0154058220 228.8680
|
|
138 -154.1813159490 0.149E-03 0.4022894070 0.0154086313 230.1116
|
|
139 -154.1813301455 0.149E-03 0.4023768494 0.0154109612 233.9489
|
|
143 -154.1813216324 0.149E-03 0.4023616001 0.0154082699 237.3138
|
|
147 -154.1813356149 0.146E-03 0.4024678936 0.0154099949 239.8314
|
|
149 -154.1813763057 0.137E-03 0.4026778520 0.0154187504 242.4969
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.525692 GB ] [ VIRT MEM : 9.641544 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 722.896177 s ] [ CPU TIME: 50306.095098 s ] <<<<< ..
|
|
|
|
* Number of generators 518087
|
|
|
|
.. >>>>> [ RES MEM : 3.525692 GB ] [ VIRT MEM : 9.641544 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 722.897684 s ] [ CPU TIME: 50306.203927 s ] <<<<< ..
|
|
|
|
* Number of selectors 518087
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 52
|
|
* Number of tasks 676523
|
|
* Number of fragmented tasks 19836
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 5.771637195684016
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1221439007 0.238E-03 0.3943782911 0.0152581728 34.2784
|
|
4 -154.1231846370 0.115E-02 0.4001531943 0.0154515830 36.1353
|
|
5 -154.1234802029 0.858E-03 0.4024993812 0.0154868712 43.7675
|
|
7 -154.1235014992 0.832E-03 0.4022228713 0.0154980792 46.9403
|
|
8 -154.1240408851 0.893E-03 0.4051053786 0.0156016482 52.1674
|
|
9 -154.1242761459 0.818E-03 0.4065778044 0.0156412062 58.1333
|
|
12 -154.1247415987 0.695E-03 0.4098764755 0.0157040883 59.9475
|
|
13 -154.1247665865 0.638E-03 0.4104021983 0.0156919724 62.1792
|
|
14 -154.1245984793 0.579E-03 0.4094825368 0.0156588959 67.8764
|
|
17 -154.1240283485 0.644E-03 0.4054899211 0.0155827803 73.9513
|
|
19 -154.1239510521 0.572E-03 0.4040108706 0.0155951594 76.6943
|
|
20 -154.1239145911 0.543E-03 0.4039026874 0.0155848004 81.6943
|
|
22 -154.1238252471 0.493E-03 0.4034132923 0.0155694208 84.4704
|
|
23 -154.1238767945 0.473E-03 0.4036910670 0.0155812011 86.2147
|
|
24 -154.1239768410 0.464E-03 0.4043230565 0.0155971859 91.1243
|
|
27 -154.1238835197 0.403E-03 0.4040558591 0.0155686638 95.3353
|
|
28 -154.1239249358 0.390E-03 0.4041796577 0.0155789637 97.2794
|
|
29 -154.1238665251 0.381E-03 0.4037171760 0.0155726057 105.2981
|
|
30 -154.1238420592 0.369E-03 0.4036078333 0.0155684596 108.0234
|
|
32 -154.1237710290 0.351E-03 0.4031255742 0.0155606842 109.1621
|
|
33 -154.1237615225 0.340E-03 0.4032016079 0.0155543782 110.4664
|
|
34 -154.1237389877 0.331E-03 0.4032515989 0.0155467325 112.7325
|
|
36 -154.1237278960 0.294E-03 0.4029413300 0.0155487861 114.9733
|
|
39 -154.1236826125 0.279E-03 0.4025328760 0.0155458292 117.8947
|
|
40 -154.1238272335 0.308E-03 0.4034223949 0.0155722129 123.1934
|
|
41 -154.1238775597 0.282E-03 0.4037282344 0.0155803539 124.6703
|
|
42 -154.1238246805 0.280E-03 0.4034511817 0.0155695744 127.1032
|
|
43 -154.1239225639 0.291E-03 0.4039894564 0.0155896799 128.7013
|
|
45 -154.1240241101 0.286E-03 0.4044233733 0.0156110857 130.7763
|
|
47 -154.1240128617 0.278E-03 0.4042319860 0.0156121793 135.4863
|
|
49 -154.1239741966 0.270E-03 0.4038711110 0.0156088225 137.5799
|
|
50 -154.1239975965 0.266E-03 0.4039262957 0.0156157576 143.3854
|
|
55 -154.1240452701 0.256E-03 0.4040722774 0.0156291364 148.6844
|
|
58 -154.1240189230 0.251E-03 0.4038584308 0.0156284879 149.9243
|
|
62 -154.1241719084 0.253E-03 0.4049194277 0.0156491759 151.9273
|
|
63 -154.1241706452 0.249E-03 0.4048714618 0.0156508992 157.1403
|
|
70 -154.1242553383 0.246E-03 0.4052688895 0.0156701222 161.8413
|
|
73 -154.1242312324 0.237E-03 0.4052521578 0.0156603363 163.1843
|
|
74 -154.1242685705 0.231E-03 0.4056430986 0.0156605086 166.6133
|
|
78 -154.1242776778 0.223E-03 0.4056474649 0.0156634378 167.6885
|
|
79 -154.1243071869 0.222E-03 0.4058655927 0.0156680626 169.5173
|
|
80 -154.1243054314 0.220E-03 0.4058919063 0.0156675003 173.5355
|
|
81 -154.1243664100 0.225E-03 0.4062936785 0.0156766669 174.5489
|
|
83 -154.1243506497 0.220E-03 0.4060955867 0.0156778948 177.3367
|
|
84 -154.1243505321 0.217E-03 0.4060796609 0.0156784680 181.1274
|
|
89 -154.1243180784 0.209E-03 0.4058626776 0.0156740585 182.9584
|
|
92 -154.1243580009 0.203E-03 0.4061984034 0.0156774517 186.8924
|
|
93 -154.1243434819 0.201E-03 0.4061048805 0.0156750835 188.8044
|
|
94 -154.1243531407 0.199E-03 0.4061851068 0.0156754744 191.6473
|
|
97 -154.1243669555 0.194E-03 0.4063132572 0.0156766724 194.6765
|
|
101 -154.1244105363 0.189E-03 0.4066780925 0.0156818461 197.5803
|
|
104 -154.1244405016 0.186E-03 0.4068255103 0.0156893746 203.0094
|
|
111 -154.1244142408 0.181E-03 0.4067015479 0.0156839703 206.5350
|
|
113 -154.1244361559 0.175E-03 0.4067802511 0.0156904179 208.7180
|
|
114 -154.1244364993 0.174E-03 0.4067442965 0.0156914754 210.8793
|
|
119 -154.1244070861 0.173E-03 0.4065050503 0.0156875805 215.1293
|
|
120 -154.1244140467 0.172E-03 0.4065640379 0.0156885039 217.7164
|
|
124 -154.1244003440 0.170E-03 0.4064745270 0.0156867919 219.8454
|
|
125 -154.1244202551 0.170E-03 0.4066105966 0.0156901902 223.8646
|
|
128 -154.1244157285 0.164E-03 0.4066163107 0.0156894417 228.1396
|
|
133 -154.1244103710 0.161E-03 0.4065221319 0.0156901941 229.5033
|
|
136 -154.1244007118 0.159E-03 0.4064951928 0.0156868775 230.7373
|
|
137 -154.1243942778 0.157E-03 0.4064479803 0.0156851069 234.4614
|
|
141 -154.1243601150 0.154E-03 0.4062858679 0.0156782402 236.7495
|
|
143 -154.1243362853 0.153E-03 0.4061280292 0.0156740862 239.2753
|
|
147 -154.1243004865 0.152E-03 0.4059186605 0.0156680807 241.6787
|
|
148 -154.1242650162 0.153E-03 0.4057635634 0.0156605558 244.0193
|
|
149 -154.1242751022 0.153E-03 0.4058078242 0.0156625586 245.8193
|
|
153 -154.1242839049 0.149E-03 0.4059003516 0.0156630804 249.2593
|
|
155 -154.1242802948 0.148E-03 0.4058484979 0.0156635540 251.5713
|
|
156 -154.1242653995 0.147E-03 0.4057237519 0.0156620983 252.7271
|
|
157 -154.1242607832 0.146E-03 0.4057026237 0.0156615100 254.9013
|
|
161 -154.1241949976 0.143E-03 0.4052499171 0.0156524969 256.8953
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 741671
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.7803312 1.281507
|
|
# Total weight 0.7803312 1.437218
|
|
|
|
.. >>>>> [ RES MEM : 3.514225 GB ] [ VIRT MEM : 9.560570 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 987.273982 s ] [ CPU TIME: 69007.038412 s ] <<<<< ..
|
|
|
|
* Number of generators 520331
|
|
|
|
.. >>>>> [ RES MEM : 3.514225 GB ] [ VIRT MEM : 9.560570 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 987.275432 s ] [ CPU TIME: 69007.143096 s ] <<<<< ..
|
|
|
|
* Number of selectors 520331
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 53
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8226451 1.215591
|
|
# Total weight 0.8226451 1.363293
|
|
* Correlation ratio 0.8720833076476944
|
|
|
|
Summary at N_det = 524441
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.10591126 -154.04794768
|
|
# Excit. (au) 0.00000000 0.05796358
|
|
# Excit. (eV) 0.00000000 1.57727001
|
|
# PT2 -0.07544140 0.00013687 -0.07624120 0.00014193
|
|
# rPT2 -0.07429633 0.00013479 -0.07506623 0.00013975
|
|
#
|
|
# E+PT2 -154.18135265 0.00013687 -154.12418888 0.00014193
|
|
# E+rPT2 -154.18020758 0.00013479 -154.12301391 0.00013975
|
|
# Excit. (au) 0.00000000 0.00019357 0.05716378 0.00019718
|
|
# Excit. (eV) 0.00000000 0.00526719 1.55550619 0.00536550
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 524441
|
|
N_states = 2
|
|
N_sop = 59804
|
|
|
|
* State 1
|
|
< S^2 > = 3.190373048657686E-011
|
|
E = -154.105911257214
|
|
Variance = 0.402639557215571
|
|
PT norm = 0.124145879508083
|
|
PT2 = -7.544139627624508E-002
|
|
rPT2 = -7.429632647796569E-002
|
|
E+PT2 = -154.181352653490 +/- 1.368715912017130E-004
|
|
E+rPT2 = -154.180207583692 +/- 1.347941173867583E-004
|
|
|
|
* State 2
|
|
< S^2 > = 8.536438945566483E-011
|
|
E = -154.047947675452
|
|
Variance = 0.405184050354196
|
|
PT norm = 0.125109730839152
|
|
PT2 = -7.624120169147131E-002
|
|
rPT2 = -7.506623164796246E-002
|
|
E+PT2 = -154.124188877144 +/- 1.419345975089520E-004
|
|
E+rPT2 = -154.123013907100 +/- 1.397472119941568E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.796358176161220E-002 1.57727001406612
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.716377634638597E-002 1.55550619167653
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.719367659162344E-002 1.55631981910936
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.912729313250
|
|
Vee = 149.284259609308
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.072738839683
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.601769229771
|
|
Vee = 149.091468906835
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.012533040440
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0801 -154.21889064
|
|
-0.0932 -154.21754037
|
|
-0.1396 -154.19943539
|
|
-0.2082 -154.19423028
|
|
-0.2739 -154.19195017
|
|
-0.3268 -154.19047570
|
|
-0.3646 -154.18957047
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0828 -154.16021815 0.05867249 1.59656038
|
|
-0.0984 -154.15714896 0.06039141 1.64333470
|
|
-0.1448 -154.14251755 0.05691784 1.54881397
|
|
-0.2141 -154.13626846 0.05796182 1.57722206
|
|
-0.2816 -154.13381526 0.05813490 1.58193192
|
|
-0.3328 -154.13239091 0.05808479 1.58056829
|
|
-0.3711 -154.13141209 0.05815838 1.58257063
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 157084
|
|
* Number of unique alpha determinants 157084
|
|
|
|
.. >>>>> [ RES MEM : 3.272362 GB ] [ VIRT MEM : 9.442554 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1004.443619 s ] [ CPU TIME: 70211.126013 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 1265077
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 2.141924444586039
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -154.1058512298 0.000030 0.176E-02 -154.0478894895 0.000031 0.183E-02
|
|
2 -154.1123944264 0.000001 0.292E-03 -154.0547201037 0.000001 0.314E-03
|
|
3 -154.1126059287 0.000000 0.386E-04 -154.0549411582 0.000000 0.623E-04
|
|
4 -154.1126945895 0.000000 0.112E-04 -154.0550682363 0.000000 0.242E-04
|
|
5 -154.1127207034 0.000000 0.121E-05 -154.0551194750 0.000000 0.225E-05
|
|
6 -154.1127235413 0.000000 0.208E-06 -154.0551239986 0.000000 0.338E-06
|
|
7 -154.1127239884 0.000000 0.183E-07 -154.0551245841 0.000000 0.290E-07
|
|
8 -154.1127240289 0.000000 0.200E-08 -154.0551246496 0.000000 0.410E-08
|
|
9 -154.1127240332 0.000000 0.274E-09 -154.0551246577 0.000000 0.515E-09
|
|
10 -154.1127240337 0.000000 0.259E-10 -154.0551246589 0.000000 0.679E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.373070 GB ] [ VIRT MEM : 10.766979 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1161.955875 s ] [ CPU TIME: 81040.794616 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.185654 GB ] [ VIRT MEM : 9.351929 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1162.105582 s ] [ CPU TIME: 81046.619937 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1127240337188
|
|
* S^2 of state 1 0.1963479869757375E-10
|
|
* Energy of state 2 -154.0551246588757
|
|
* S^2 of state 2 0.5942213004280491E-10
|
|
* Saved determinants 1265077
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8226451 1.215591
|
|
# Total weight 0.8226451 1.396842
|
|
|
|
.. >>>>> [ RES MEM : 2.965034 GB ] [ VIRT MEM : 9.132851 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1181.259340 s ] [ CPU TIME: 81299.982908 s ] <<<<< ..
|
|
|
|
* Number of generators 1252736
|
|
|
|
.. >>>>> [ RES MEM : 2.965034 GB ] [ VIRT MEM : 9.132851 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1181.262444 s ] [ CPU TIME: 81300.203166 s ] <<<<< ..
|
|
|
|
* Number of selectors 1252736
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 126
|
|
* PT2 Energy denominator -154.1127240337188
|
|
* PT2 Energy denominator -154.0551246588757
|
|
|
|
.. >>>>> [ RES MEM : 3.381622 GB ] [ VIRT MEM : 9.549606 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1182.342638 s ] [ CPU TIME: 81365.894407 s ] <<<<< ..
|
|
|
|
* Number of generators 1240177
|
|
|
|
.. >>>>> [ RES MEM : 3.381622 GB ] [ VIRT MEM : 9.549606 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1182.345593 s ] [ CPU TIME: 81366.104413 s ] <<<<< ..
|
|
|
|
* Number of selectors 1240177
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 125
|
|
* Number of tasks 1569957
|
|
* Number of fragmented tasks 20837
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 9.499595861099660
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1831052096 0.869E-03 0.3823470670 0.0140759334 94.5637
|
|
4 -154.1831048336 0.549E-03 0.3834245775 0.0140527141 103.4127
|
|
5 -154.1825133777 0.756E-03 0.3790391001 0.0139573353 109.5546
|
|
6 -154.1823519557 0.632E-03 0.3776259411 0.0139393007 122.4168
|
|
7 -154.1825447810 0.567E-03 0.3793560444 0.0139696668 133.9818
|
|
8 -154.1830996563 0.693E-03 0.3841428899 0.0140062305 143.8014
|
|
9 -154.1829403032 0.630E-03 0.3827844945 0.0139901182 147.5174
|
|
10 -154.1833073151 0.677E-03 0.3849359557 0.0140515145 150.9170
|
|
11 -154.1836756006 0.718E-03 0.3872849047 0.0141107287 167.3658
|
|
12 -154.1834486433 0.635E-03 0.3858641117 0.0140698953 169.2647
|
|
13 -154.1834205501 0.584E-03 0.3856880481 0.0140661413 173.5468
|
|
14 -154.1832658141 0.562E-03 0.3844548218 0.0140537567 185.7513
|
|
17 -154.1830855091 0.483E-03 0.3835911556 0.0140169615 191.0368
|
|
18 -154.1828331083 0.522E-03 0.3820674567 0.0139743426 197.0257
|
|
19 -154.1828974227 0.497E-03 0.3829159625 0.0139709958 217.6086
|
|
20 -154.1827580574 0.492E-03 0.3818943920 0.0139490156 219.2574
|
|
22 -154.1826549446 0.439E-03 0.3812310627 0.0139355277 227.6528
|
|
24 -154.1826495588 0.407E-03 0.3810031167 0.0139374594 232.4887
|
|
25 -154.1826220817 0.391E-03 0.3806549177 0.0139384497 243.7906
|
|
27 -154.1827658705 0.368E-03 0.3815699585 0.0139614623 251.4837
|
|
28 -154.1828487831 0.365E-03 0.3819178855 0.0139804673 259.6658
|
|
29 -154.1828839192 0.353E-03 0.3819777388 0.0139908270 272.1577
|
|
30 -154.1829735736 0.353E-03 0.3826286768 0.0140026885 285.5068
|
|
33 -154.1831292472 0.327E-03 0.3834392504 0.0140331254 296.8050
|
|
34 -154.1831813482 0.321E-03 0.3839250889 0.0140359734 299.9776
|
|
35 -154.1832029001 0.312E-03 0.3838403931 0.0140471306 302.1858
|
|
37 -154.1832547726 0.295E-03 0.3844622758 0.0140435156 316.3398
|
|
41 -154.1831846798 0.271E-03 0.3837614198 0.0140407072 328.1778
|
|
42 -154.1831257940 0.271E-03 0.3832631483 0.0140345835 340.3729
|
|
43 -154.1831029817 0.251E-03 0.3831777203 0.0140296316 341.6907
|
|
45 -154.1831380954 0.248E-03 0.3834247345 0.0140341657 345.6179
|
|
47 -154.1831792652 0.245E-03 0.3838297582 0.0140366264 358.4068
|
|
48 -154.1831732117 0.240E-03 0.3837965966 0.0140343946 359.6388
|
|
50 -154.1830867756 0.249E-03 0.3834097981 0.0140131518 363.0089
|
|
51 -154.1830893667 0.244E-03 0.3834124448 0.0140139735 378.0978
|
|
52 -154.1831617406 0.250E-03 0.3839921911 0.0140213987 383.9627
|
|
54 -154.1831501886 0.241E-03 0.3837881522 0.0140216229 389.1427
|
|
59 -154.1830969733 0.216E-03 0.3832397535 0.0140166941 396.1058
|
|
61 -154.1830674697 0.210E-03 0.3829976628 0.0140132610 402.9067
|
|
67 -154.1830465679 0.196E-03 0.3831255690 0.0140029478 410.6090
|
|
68 -154.1829933724 0.200E-03 0.3828240800 0.0139937240 417.3058
|
|
69 -154.1829914117 0.197E-03 0.3826882544 0.0139968924 425.7418
|
|
71 -154.1829472476 0.199E-03 0.3824374447 0.0139890602 441.5095
|
|
74 -154.1829698950 0.191E-03 0.3826762805 0.0139894073 452.0837
|
|
80 -154.1829184328 0.183E-03 0.3824574467 0.0139788814 460.3747
|
|
82 -154.1828280421 0.174E-03 0.3819085256 0.0139623161 472.2700
|
|
86 -154.1828468245 0.171E-03 0.3819739055 0.0139672279 475.7018
|
|
87 -154.1828259210 0.170E-03 0.3818114377 0.0139647750 484.2838
|
|
89 -154.1828099300 0.167E-03 0.3817131984 0.0139626698 491.4598
|
|
91 -154.1828041331 0.166E-03 0.3817829872 0.0139592419 495.4141
|
|
95 -154.1827496793 0.165E-03 0.3815170158 0.0139478260 502.6489
|
|
96 -154.1827485146 0.163E-03 0.3815212340 0.0139472257 507.1278
|
|
97 -154.1827455061 0.161E-03 0.3815087248 0.0139465569 509.1088
|
|
103 -154.1828006562 0.157E-03 0.3818023178 0.0139564586 523.1478
|
|
105 -154.1828154151 0.155E-03 0.3818920952 0.0139586915 532.3948
|
|
110 -154.1828672944 0.152E-03 0.3823841592 0.0139609675 533.6538
|
|
111 -154.1828539917 0.151E-03 0.3822714369 0.0139599874 536.7517
|
|
113 -154.1829163815 0.155E-03 0.3826513462 0.0139706410 541.8208
|
|
115 -154.1829347964 0.153E-03 0.3827209445 0.0139746318 545.7309
|
|
118 -154.1829358528 0.153E-03 0.3827461716 0.0139741787 552.0862
|
|
120 -154.1829265492 0.151E-03 0.3827234187 0.0139719730 562.7025
|
|
122 -154.1829309882 0.149E-03 0.3827511820 0.0139727521 564.6498
|
|
123 -154.1829467700 0.148E-03 0.3828999535 0.0139740852 577.7364
|
|
124 -154.1829612497 0.148E-03 0.3830254146 0.0139755134 581.2758
|
|
126 -154.1830469163 0.158E-03 0.3834922295 0.0139915272 583.4807
|
|
128 -154.1830760761 0.157E-03 0.3837582106 0.0139942217 589.6928
|
|
129 -154.1830747853 0.156E-03 0.3837174383 0.0139949407 592.6953
|
|
137 -154.1831488582 0.154E-03 0.3843104250 0.0140038035 608.1077
|
|
142 -154.1831673354 0.150E-03 0.3844109280 0.0140071235 616.2007
|
|
143 -154.1831801203 0.149E-03 0.3845259409 0.0140074970 618.8638
|
|
146 -154.1831796206 0.148E-03 0.3845770245 0.0140063479 625.1071
|
|
148 -154.1831520601 0.148E-03 0.3843923843 0.0140020088 627.6058
|
|
149 -154.1831733092 0.149E-03 0.3844854670 0.0140066579 646.9181
|
|
154 -154.1831564600 0.138E-03 0.3843992112 0.0140028134 651.2578
|
|
155 -154.1831441389 0.138E-03 0.3843284927 0.0140005271 656.9766
|
|
160 -154.1831102409 0.137E-03 0.3840992033 0.0139950116 661.7528
|
|
163 -154.1831541838 0.137E-03 0.3843948951 0.0140016824 670.9574
|
|
169 -154.1831279084 0.134E-03 0.3842516262 0.0139967495 672.8357
|
|
170 -154.1831414487 0.134E-03 0.3843559715 0.0139984308 677.5523
|
|
171 -154.1831422156 0.133E-03 0.3843272504 0.0139996408 678.9360
|
|
172 -154.1831558571 0.133E-03 0.3844611120 0.0140006254 686.1775
|
|
175 -154.1831314490 0.130E-03 0.3842264627 0.0139988727 691.2469
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 3.952190 GB ] [ VIRT MEM : 10.447262 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1879.455068 s ] [ CPU TIME: 130606.078773 s ] <<<<< ..
|
|
|
|
* Number of generators 1244077
|
|
|
|
.. >>>>> [ RES MEM : 3.952190 GB ] [ VIRT MEM : 10.447262 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1879.458164 s ] [ CPU TIME: 130606.301760 s ] <<<<< ..
|
|
|
|
* Number of selectors 1244077
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 125
|
|
* Number of tasks 1563235
|
|
* Number of fragmented tasks 21633
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 9.499788656048477
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1264811764 0.568E-03 0.3942372129 0.0140590285 94.9361
|
|
4 -154.1263459061 0.409E-03 0.3932026728 0.0140361405 99.9921
|
|
5 -154.1264906845 0.361E-03 0.3914524933 0.0141357626 116.0207
|
|
6 -154.1271603186 0.763E-03 0.3956360587 0.0142459802 125.0703
|
|
7 -154.1268123945 0.735E-03 0.3928637978 0.0142032862 136.8361
|
|
8 -154.1262717917 0.847E-03 0.3885976763 0.0141440496 148.5775
|
|
9 -154.1261142373 0.713E-03 0.3873686672 0.0141363269 154.4431
|
|
10 -154.1255636477 0.852E-03 0.3830843354 0.0140714878 159.3910
|
|
11 -154.1255791942 0.776E-03 0.3834747534 0.0140615902 169.7411
|
|
12 -154.1257900928 0.739E-03 0.3847591390 0.0140966359 173.4071
|
|
13 -154.1256048184 0.704E-03 0.3836630190 0.0140651423 175.3055
|
|
14 -154.1254714221 0.656E-03 0.3827963623 0.0140445100 189.1681
|
|
15 -154.1253828771 0.617E-03 0.3822497212 0.0140258507 198.3802
|
|
17 -154.1253443114 0.552E-03 0.3818256889 0.0140312958 207.0492
|
|
18 -154.1251992030 0.541E-03 0.3805250657 0.0140176840 210.8249
|
|
19 -154.1249048243 0.592E-03 0.3784372036 0.0139752142 228.8921
|
|
22 -154.1252180339 0.574E-03 0.3804907373 0.0140221398 239.7111
|
|
23 -154.1251727682 0.550E-03 0.3805896917 0.0140072616 243.3871
|
|
24 -154.1252625529 0.534E-03 0.3809585890 0.0140268601 245.2761
|
|
27 -154.1254491700 0.490E-03 0.3825400979 0.0140528311 253.9721
|
|
28 -154.1254036005 0.474E-03 0.3821977021 0.0140491889 280.6361
|
|
29 -154.1252840997 0.473E-03 0.3813865216 0.0140310404 288.1561
|
|
30 -154.1252602466 0.457E-03 0.3812004346 0.0140271251 294.8800
|
|
31 -154.1251699630 0.459E-03 0.3805657542 0.0140148226 301.8202
|
|
32 -154.1251320482 0.446E-03 0.3802519903 0.0140104983 316.1640
|
|
35 -154.1251937894 0.413E-03 0.3803246890 0.0140298645 321.4131
|
|
36 -154.1251906731 0.401E-03 0.3805237196 0.0140217921 324.0523
|
|
40 -154.1251851528 0.360E-03 0.3807040159 0.0140117043 333.3011
|
|
41 -154.1251716768 0.351E-03 0.3806935931 0.0140076638 334.3511
|
|
42 -154.1252305512 0.348E-03 0.3809404837 0.0140208180 354.3091
|
|
45 -154.1251390681 0.334E-03 0.3805130139 0.0140004709 356.4521
|
|
47 -154.1250994484 0.322E-03 0.3802047555 0.0139941383 366.6161
|
|
50 -154.1251052940 0.302E-03 0.3800890526 0.0139968826 389.2241
|
|
54 -154.1251137048 0.280E-03 0.3802259842 0.0139938612 409.9427
|
|
63 -154.1251880131 0.252E-03 0.3809332775 0.0139979691 423.4961
|
|
67 -154.1251543743 0.247E-03 0.3806723416 0.0139925971 429.8021
|
|
69 -154.1251669275 0.240E-03 0.3806929565 0.0139959276 431.7851
|
|
71 -154.1252555276 0.242E-03 0.3812678444 0.0140116431 434.6714
|
|
72 -154.1252929331 0.241E-03 0.3815056398 0.0140177144 437.1560
|
|
74 -154.1253046989 0.238E-03 0.3817827295 0.0140141758 451.7233
|
|
77 -154.1253114565 0.235E-03 0.3816722370 0.0140189599 472.5623
|
|
84 -154.1253838011 0.232E-03 0.3823903882 0.0140213582 474.4791
|
|
85 -154.1253919801 0.230E-03 0.3824702007 0.0140215329 479.8981
|
|
86 -154.1253982641 0.227E-03 0.3824951054 0.0140228216 484.9351
|
|
91 -154.1254556408 0.226E-03 0.3828765200 0.0140315506 497.9844
|
|
93 -154.1254433709 0.217E-03 0.3827584329 0.0140298571 512.5429
|
|
100 -154.1254809463 0.207E-03 0.3828537804 0.0140392844 523.7491
|
|
105 -154.1254548016 0.193E-03 0.3826303694 0.0140375515 526.2561
|
|
110 -154.1255184553 0.190E-03 0.3829484614 0.0140507807 536.7721
|
|
113 -154.1254903118 0.187E-03 0.3827839254 0.0140468844 538.9494
|
|
114 -154.1255053249 0.186E-03 0.3828670832 0.0140495025 549.0611
|
|
119 -154.1254685838 0.181E-03 0.3826859876 0.0140432208 560.0711
|
|
120 -154.1254454226 0.181E-03 0.3825814795 0.0140383654 562.6251
|
|
122 -154.1254324901 0.179E-03 0.3825279868 0.0140353858 570.7431
|
|
123 -154.1254463623 0.178E-03 0.3825984397 0.0140378306 576.1061
|
|
124 -154.1254685802 0.178E-03 0.3827549479 0.0140410384 584.5371
|
|
128 -154.1254788865 0.170E-03 0.3827637148 0.0140438171 589.3021
|
|
131 -154.1254673306 0.167E-03 0.3827056208 0.0140421451 591.7132
|
|
132 -154.1254681722 0.165E-03 0.3827318812 0.0140415893 597.4110
|
|
136 -154.1254734066 0.164E-03 0.3826981285 0.0140446908 598.9545
|
|
137 -154.1254591362 0.164E-03 0.3826735299 0.0140402434 613.0872
|
|
143 -154.1254432173 0.161E-03 0.3825825742 0.0140367456 619.1391
|
|
146 -154.1254680868 0.159E-03 0.3827502895 0.0140401063 624.7244
|
|
147 -154.1254672888 0.153E-03 0.3827038161 0.0140413806 627.8356
|
|
148 -154.1254850496 0.153E-03 0.3828649768 0.0140432343 635.2761
|
|
152 -154.1254738702 0.149E-03 0.3828727925 0.0140390335 656.7894
|
|
161 -154.1256262047 0.146E-03 0.3839822716 0.0140611559 668.3101
|
|
163 -154.1256554273 0.147E-03 0.3841195724 0.0140675618 677.1006
|
|
169 -154.1256861661 0.144E-03 0.3842434887 0.0140748398 684.0118
|
|
170 -154.1256957492 0.143E-03 0.3842802585 0.0140772230 691.6055
|
|
172 -154.1256941517 0.142E-03 0.3842149573 0.0140783572 698.3071
|
|
175 -154.1256618622 0.140E-03 0.3840285372 0.0140720359 699.3762
|
|
176 -154.1256753521 0.140E-03 0.3841180418 0.0140742255 706.1575
|
|
177 -154.1256764571 0.140E-03 0.3841309570 0.0140742142 709.9900
|
|
182 -154.1256507437 0.137E-03 0.3840368020 0.0140682699 727.5159
|
|
192 -154.1256483213 0.135E-03 0.3840489060 0.0140668685 729.5035
|
|
199 -154.1256729484 0.133E-03 0.3842270163 0.0140704917 737.5780
|
|
203 -154.1256660148 0.129E-03 0.3841645737 0.0140701047 751.8500
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 1789089
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.8226451 1.215591
|
|
# Total weight 0.8226451 1.396842
|
|
|
|
.. >>>>> [ RES MEM : 4.243965 GB ] [ VIRT MEM : 10.231640 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2637.520169 s ] [ CPU TIME: 184160.769382 s ] <<<<< ..
|
|
|
|
* Number of generators 1252736
|
|
|
|
.. >>>>> [ RES MEM : 4.243965 GB ] [ VIRT MEM : 10.231640 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2637.523296 s ] [ CPU TIME: 184160.991622 s ] <<<<< ..
|
|
|
|
* Number of selectors 1252736
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 126
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.9141388 1.093926
|
|
# Total weight 0.9141388 1.257036
|
|
* Correlation ratio 0.8808645733411503
|
|
|
|
Summary at N_det = 1265077
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.11272403 -154.05512466
|
|
# Excit. (au) 0.00000000 0.05759937
|
|
# Excit. (eV) 0.00000000 1.56735944
|
|
# PT2 -0.07039945 0.00012935 -0.07053059 0.00012729
|
|
# rPT2 -0.06942762 0.00012757 -0.06955208 0.00012553
|
|
#
|
|
# E+PT2 -154.18312348 0.00012935 -154.12565525 0.00012729
|
|
# E+rPT2 -154.18215165 0.00012757 -154.12467674 0.00012553
|
|
# Excit. (au) 0.00000000 0.00018293 0.05746823 0.00018148
|
|
# Excit. (eV) 0.00000000 0.00497788 1.56379087 0.00493836
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 1265077
|
|
N_states = 2
|
|
N_sop = 100423
|
|
|
|
* State 1
|
|
< S^2 > = 1.963479869757375E-011
|
|
E = -154.112724033719
|
|
Variance = 0.384160509150249
|
|
PT norm = 0.118312084752642
|
|
PT2 = -7.039944615611131E-002
|
|
rPT2 = -6.942761578896095E-002
|
|
E+PT2 = -154.183123479875 +/- 1.293536106890659E-004
|
|
E+rPT2 = -154.182151649508 +/- 1.275679465420864E-004
|
|
|
|
* State 2
|
|
< S^2 > = 5.942213004280491E-011
|
|
E = -154.055124658876
|
|
Variance = 0.384075429427846
|
|
PT norm = 0.118611620484470
|
|
PT2 = -7.053058848089055E-002
|
|
rPT2 = -6.955207998463107E-002
|
|
E+PT2 = -154.125655247357 +/- 1.272914727084219E-004
|
|
E+rPT2 = -154.124676738860 +/- 1.255254901719183E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.759937484310740E-002 1.56735943514717
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.746823251832817E-002 1.56379086933114
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.747491064744281E-002 1.56397259055130
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.996883662463
|
|
Vee = 149.331173197704
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.103166823995
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.700928335219
|
|
Vee = 149.148502859934
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.047481209364
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0743 -154.20987395
|
|
-0.0801 -154.21471354
|
|
-0.0932 -154.21628276
|
|
-0.1396 -154.20124619
|
|
-0.2082 -154.19588256
|
|
-0.2739 -154.19351646
|
|
-0.3268 -154.19202872
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0751 -154.14565066 0.06422328 1.74760526
|
|
-0.0828 -154.15414027 0.06057327 1.64828329
|
|
-0.0984 -154.15546205 0.06082071 1.65501651
|
|
-0.1448 -154.14397703 0.05726916 1.55837383
|
|
-0.2141 -154.13792873 0.05795383 1.57700466
|
|
-0.2816 -154.13542563 0.05809083 1.58073266
|
|
-0.3328 -154.13398847 0.05804025 1.57935622
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 335387
|
|
* Number of unique alpha determinants 335387
|
|
|
|
.. >>>>> [ RES MEM : 3.788368 GB ] [ VIRT MEM : 10.275730 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2701.677427 s ] [ CPU TIME: 188604.751704 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 3051714
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 5.038103148341179
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -154.1126186390 0.000049 0.162E-02 -154.0550102530 0.000043 0.126E-02
|
|
2 -154.1188994033 0.000001 0.300E-03 -154.0599460047 0.000001 0.180E-03
|
|
3 -154.1191277497 0.000001 0.341E-04 -154.0600859945 0.000000 0.320E-04
|
|
4 -154.1192055786 0.000001 0.649E-05 -154.0601458589 0.000000 0.127E-04
|
|
5 -154.1192193755 0.000000 0.534E-06 -154.0601685636 0.000000 0.199E-05
|
|
6 -154.1192207289 0.000000 0.121E-06 -154.0601726144 0.000000 0.378E-06
|
|
7 -154.1192209876 0.000000 0.183E-07 -154.0601733793 0.000000 0.427E-07
|
|
8 -154.1192210270 0.000000 0.341E-08 -154.0601734709 0.000000 0.543E-08
|
|
9 -154.1192210341 0.000000 0.605E-09 -154.0601734831 0.000000 0.106E-08
|
|
10 -154.1192210354 0.000000 0.771E-10 -154.0601734852 0.000000 0.117E-09
|
|
11 -154.1192210356 0.000000 0.883E-11 -154.0601734855 0.000000 0.215E-10
|
|
====== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.543236 GB ] [ VIRT MEM : 14.416645 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3391.969460 s ] [ CPU TIME: 235259.968598 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.542004 GB ] [ VIRT MEM : 11.005989 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3392.345067 s ] [ CPU TIME: 235266.892432 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -154.1192210355779
|
|
* S^2 of state 1 0.2593941066520027E-11
|
|
* Energy of state 2 -154.0601734854551
|
|
* S^2 of state 2 0.2973311361895211E-11
|
|
* Saved determinants 3051714
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.9141388 1.093926
|
|
# Total weight 0.9141388 1.237673
|
|
|
|
.. >>>>> [ RES MEM : 3.958805 GB ] [ VIRT MEM : 10.128239 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3438.350279 s ] [ CPU TIME: 235797.071557 s ] <<<<< ..
|
|
|
|
* Number of generators 3016305
|
|
|
|
.. >>>>> [ RES MEM : 3.958805 GB ] [ VIRT MEM : 10.128239 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3438.357412 s ] [ CPU TIME: 235797.583613 s ] <<<<< ..
|
|
|
|
* Number of selectors 3016305
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 302
|
|
* PT2 Energy denominator -154.1192210355779
|
|
* PT2 Energy denominator -154.0601734854551
|
|
|
|
.. >>>>> [ RES MEM : 4.963715 GB ] [ VIRT MEM : 11.137539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3440.855955 s ] [ CPU TIME: 235914.756635 s ] <<<<< ..
|
|
|
|
* Number of generators 2986683
|
|
|
|
.. >>>>> [ RES MEM : 4.963715 GB ] [ VIRT MEM : 11.137539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3440.862547 s ] [ CPU TIME: 235914.763156 s ] <<<<< ..
|
|
|
|
* Number of selectors 2986683
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 299
|
|
* Number of tasks 3641221
|
|
* Number of fragmented tasks 22138
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 9.969122191555797
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1827799544 0.868E-03 0.3508594761 0.0124413047 288.8424
|
|
5 -154.1834489302 0.701E-03 0.3542777285 0.0125648882 336.6831
|
|
6 -154.1835243774 0.545E-03 0.3559783951 0.0125447971 394.6984
|
|
7 -154.1840021938 0.676E-03 0.3581566728 0.0126472198 432.7199
|
|
9 -154.1837582158 0.547E-03 0.3573944355 0.0125731392 455.1558
|
|
11 -154.1838067846 0.451E-03 0.3579068593 0.0125779771 484.4936
|
|
12 -154.1839882780 0.450E-03 0.3584437063 0.0126332829 505.0699
|
|
13 -154.1840041679 0.414E-03 0.3586477788 0.0126353730 539.6339
|
|
14 -154.1840245071 0.383E-03 0.3586216310 0.0126420736 588.1299
|
|
15 -154.1840299433 0.356E-03 0.3587036232 0.0126435668 604.5659
|
|
17 -154.1839391723 0.352E-03 0.3586673227 0.0126108081 629.1782
|
|
18 -154.1840860171 0.363E-03 0.3597434420 0.0126272686 669.1549
|
|
20 -154.1845032948 0.455E-03 0.3628480698 0.0126814369 689.6301
|
|
22 -154.1845728862 0.448E-03 0.3635324105 0.0126819440 748.6589
|
|
24 -154.1843897430 0.430E-03 0.3626170973 0.0126456453 791.7555
|
|
26 -154.1845048984 0.418E-03 0.3635993209 0.0126584477 799.8003
|
|
27 -154.1845047273 0.402E-03 0.3638359529 0.0126495763 809.1939
|
|
28 -154.1845797553 0.395E-03 0.3644473978 0.0126586518 863.8180
|
|
30 -154.1845284174 0.391E-03 0.3641953050 0.0126468430 922.1176
|
|
32 -154.1844936271 0.375E-03 0.3639563215 0.0126435587 967.4763
|
|
35 -154.1843542295 0.351E-03 0.3634092644 0.0126098062 993.3696
|
|
37 -154.1843916706 0.339E-03 0.3634067661 0.0126260883 1012.4619
|
|
40 -154.1843956846 0.315E-03 0.3634001682 0.0126298672 1049.5329
|
|
41 -154.1844539931 0.313E-03 0.3638093237 0.0126379879 1055.2824
|
|
42 -154.1844527164 0.311E-03 0.3640423867 0.0126293992 1095.6220
|
|
43 -154.1845226689 0.311E-03 0.3644482858 0.0126418775 1113.8589
|
|
45 -154.1845748484 0.300E-03 0.3646753287 0.0126553661 1118.7063
|
|
46 -154.1846095259 0.295E-03 0.3646573899 0.0126678195 1121.3047
|
|
47 -154.1845629262 0.289E-03 0.3645163083 0.0126527235 1148.5349
|
|
48 -154.1845467834 0.283E-03 0.3645143335 0.0126465681 1159.7647
|
|
49 -154.1845383433 0.277E-03 0.3644909527 0.0126439740 1192.3499
|
|
51 -154.1845135322 0.267E-03 0.3644081697 0.0126374126 1202.8605
|
|
52 -154.1845737970 0.269E-03 0.3647131316 0.0126490906 1222.0836
|
|
54 -154.1844943060 0.272E-03 0.3643509965 0.0126342264 1243.8179
|
|
60 -154.1846006244 0.256E-03 0.3650147820 0.0126511682 1300.3818
|
|
61 -154.1846304274 0.253E-03 0.3652605401 0.0126542249 1322.9854
|
|
62 -154.1845856730 0.253E-03 0.3648945465 0.0126512855 1344.7389
|
|
69 -154.1845765881 0.234E-03 0.3648136670 0.0126510864 1362.5440
|
|
71 -154.1845160413 0.235E-03 0.3645549629 0.0126384049 1430.6889
|
|
74 -154.1845124029 0.228E-03 0.3645445278 0.0126381845 1441.6659
|
|
77 -154.1845710791 0.225E-03 0.3650901900 0.0126433012 1455.7649
|
|
78 -154.1845726647 0.222E-03 0.3651817536 0.0126416863 1458.4540
|
|
79 -154.1845936352 0.220E-03 0.3652568519 0.0126461485 1477.8669
|
|
82 -154.1846776987 0.226E-03 0.3656615666 0.0126627083 1487.5799
|
|
83 -154.1846609777 0.224E-03 0.3655102880 0.0126614050 1494.6201
|
|
84 -154.1846434020 0.222E-03 0.3653673603 0.0126592160 1541.0812
|
|
87 -154.1846418671 0.215E-03 0.3653705462 0.0126584952 1562.4160
|
|
91 -154.1846943058 0.206E-03 0.3656230590 0.0126691460 1586.5210
|
|
97 -154.1847220654 0.195E-03 0.3659658510 0.0126676855 1638.9430
|
|
103 -154.1847946046 0.187E-03 0.3665659243 0.0126756091 1650.0448
|
|
104 -154.1848117229 0.186E-03 0.3667152847 0.0126780309 1695.0464
|
|
112 -154.1847786581 0.182E-03 0.3663290580 0.0126782013 1721.7614
|
|
114 -154.1847540463 0.179E-03 0.3661931668 0.0126733720 1723.1435
|
|
119 -154.1847130189 0.170E-03 0.3658510865 0.0126695536 1725.1259
|
|
120 -154.1847288761 0.169E-03 0.3659495084 0.0126718402 1746.6084
|
|
121 -154.1847352108 0.168E-03 0.3659252269 0.0126746438 1751.3855
|
|
122 -154.1847083918 0.169E-03 0.3657600134 0.0126700796 1783.8000
|
|
123 -154.1846936942 0.168E-03 0.3656211595 0.0126691793 1799.4859
|
|
124 -154.1846892058 0.167E-03 0.3656232844 0.0126678781 1815.8439
|
|
125 -154.1847090659 0.166E-03 0.3657632281 0.0126706121 1833.4429
|
|
128 -154.1847320020 0.163E-03 0.3659674367 0.0126730811 1870.2518
|
|
134 -154.1846629084 0.155E-03 0.3655504712 0.0126616821 1896.4929
|
|
138 -154.1846518507 0.152E-03 0.3654513347 0.0126611616 1909.4709
|
|
142 -154.1846245895 0.151E-03 0.3654040464 0.0126539728 1954.2759
|
|
147 -154.1846390961 0.148E-03 0.3655326769 0.0126555818 1978.3122
|
|
151 -154.1846711651 0.148E-03 0.3657195148 0.0126610541 2009.1727
|
|
154 -154.1846778902 0.148E-03 0.3657476470 0.0126627193 2045.5711
|
|
158 -154.1846778647 0.147E-03 0.3657108981 0.0126637020 2056.8459
|
|
159 -154.1847055275 0.146E-03 0.3658246997 0.0126707875 2060.4969
|
|
163 -154.1847080929 0.143E-03 0.3659099774 0.0126689680 2071.2599
|
|
165 -154.1846859432 0.142E-03 0.3657596189 0.0126655508 2072.8296
|
|
169 -154.1846768520 0.141E-03 0.3657177696 0.0126638551 2090.0122
|
|
171 -154.1846769728 0.140E-03 0.3657077006 0.0126640470 2095.4429
|
|
172 -154.1846872195 0.142E-03 0.3657989182 0.0126651543 2123.9065
|
|
174 -154.1846633400 0.141E-03 0.3656726829 0.0126606294 2168.4033
|
|
176 -154.1846457983 0.141E-03 0.3655601755 0.0126576599 2171.6619
|
|
177 -154.1846376497 0.140E-03 0.3655045434 0.0126563439 2186.7047
|
|
185 -154.1846937844 0.133E-03 0.3658913308 0.0126638005 2204.8570
|
|
191 -154.1846885160 0.129E-03 0.3658251476 0.0126639974 2252.6556
|
|
192 -154.1846886265 0.128E-03 0.3658463149 0.0126634493 2264.0295
|
|
209 -154.1846943748 0.122E-03 0.3656502598 0.0126709520 2266.7973
|
|
210 -154.1847016826 0.122E-03 0.3656717222 0.0126727261 2287.3107
|
|
220 -154.1847221732 0.117E-03 0.3657288111 0.0126785676 2288.7540
|
|
221 -154.1847201412 0.116E-03 0.3657307522 0.0126776858 2296.8938
|
|
224 -154.1847162245 0.115E-03 0.3657029206 0.0126771748 2303.4521
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 5.733852 GB ] [ VIRT MEM : 13.024521 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5757.157214 s ] [ CPU TIME: 398952.408438 s ] <<<<< ..
|
|
|
|
* Number of generators 2991905
|
|
|
|
.. >>>>> [ RES MEM : 5.733852 GB ] [ VIRT MEM : 13.024521 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5757.163853 s ] [ CPU TIME: 398952.415006 s ] <<<<< ..
|
|
|
|
* Number of selectors 2991905
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 300
|
|
* Number of tasks 3602043
|
|
* Number of fragmented tasks 22604
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 9.969418746791780
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1268125255 0.139E-02 0.3695432281 0.0130184838 264.1647
|
|
4 -154.1263559848 0.106E-02 0.3645207378 0.0130052413 312.1778
|
|
5 -154.1267281274 0.895E-03 0.3671795316 0.0130634233 346.3253
|
|
6 -154.1267477437 0.686E-03 0.3676737239 0.0130628057 420.9841
|
|
8 -154.1262513614 0.858E-03 0.3646339604 0.0129726443 507.9524
|
|
9 -154.1262183289 0.754E-03 0.3640077403 0.0129688293 509.5841
|
|
10 -154.1261522759 0.677E-03 0.3637270380 0.0129472074 541.1680
|
|
12 -154.1264875234 0.659E-03 0.3660361835 0.0130043761 555.9791
|
|
13 -154.1265813809 0.613E-03 0.3672568087 0.0130060570 581.9501
|
|
14 -154.1264106572 0.564E-03 0.3665899621 0.0129657511 602.6651
|
|
15 -154.1264195309 0.525E-03 0.3663592481 0.0129777939 635.4202
|
|
17 -154.1261994879 0.495E-03 0.3647622936 0.0129421837 638.7633
|
|
18 -154.1261172233 0.474E-03 0.3646177275 0.0129211914 649.4183
|
|
19 -154.1262256617 0.461E-03 0.3654809842 0.0129345887 723.6842
|
|
20 -154.1263001793 0.424E-03 0.3656195336 0.0129544770 742.4931
|
|
21 -154.1263057429 0.403E-03 0.3658992734 0.0129506335 754.4265
|
|
22 -154.1264285805 0.403E-03 0.3668623376 0.0129656259 770.4338
|
|
24 -154.1265317630 0.370E-03 0.3675609219 0.0129808294 806.5821
|
|
25 -154.1264827543 0.358E-03 0.3674027234 0.0129673512 812.6081
|
|
26 -154.1264399226 0.347E-03 0.3671455987 0.0129599417 821.5632
|
|
28 -154.1267556137 0.418E-03 0.3692138241 0.0130101841 867.0032
|
|
29 -154.1268278843 0.410E-03 0.3694368330 0.0130288073 893.9321
|
|
31 -154.1266786580 0.397E-03 0.3681481788 0.0130167616 930.5067
|
|
32 -154.1266247156 0.388E-03 0.3677538168 0.0130102648 972.2415
|
|
33 -154.1266306594 0.376E-03 0.3676270878 0.0130159090 981.0323
|
|
35 -154.1264871688 0.374E-03 0.3672394367 0.0129731502 1021.8292
|
|
38 -154.1265034665 0.350E-03 0.3671560112 0.0129815458 1038.4431
|
|
40 -154.1266126034 0.348E-03 0.3679630691 0.0129959516 1040.1376
|
|
41 -154.1266497813 0.341E-03 0.3682036579 0.0130025048 1074.8741
|
|
42 -154.1266332190 0.334E-03 0.3680876662 0.0130001073 1101.3523
|
|
43 -154.1265845475 0.329E-03 0.3676333023 0.0129964185 1139.7281
|
|
44 -154.1265828739 0.321E-03 0.3676191919 0.0129960055 1144.3101
|
|
47 -154.1265411243 0.304E-03 0.3672826831 0.0129925110 1152.9321
|
|
48 -154.1265229177 0.298E-03 0.3670858205 0.0129926031 1167.2746
|
|
50 -154.1265319277 0.293E-03 0.3670998375 0.0129965974 1208.3701
|
|
53 -154.1265540587 0.282E-03 0.3673448413 0.0129946945 1210.8971
|
|
54 -154.1265524500 0.277E-03 0.3672229881 0.0129968732 1227.4218
|
|
55 -154.1265147255 0.274E-03 0.3672107638 0.0129848518 1240.2131
|
|
56 -154.1265505092 0.272E-03 0.3674617402 0.0129897216 1280.5131
|
|
60 -154.1265377871 0.268E-03 0.3672680069 0.0129905223 1290.7271
|
|
61 -154.1265652767 0.265E-03 0.3673351283 0.0129983289 1315.6461
|
|
65 -154.1265743853 0.254E-03 0.3671593752 0.0130071145 1359.2294
|
|
71 -154.1265493938 0.238E-03 0.3671212461 0.0129994894 1418.7272
|
|
77 -154.1265890923 0.227E-03 0.3672056052 0.0130132841 1453.9931
|
|
81 -154.1265898483 0.219E-03 0.3669978462 0.0130187227 1459.7588
|
|
82 -154.1265582302 0.219E-03 0.3668089995 0.0130132258 1499.9251
|
|
84 -154.1266136626 0.219E-03 0.3672092088 0.0130213226 1525.5692
|
|
91 -154.1266667411 0.197E-03 0.3675792208 0.0130294456 1547.9026
|
|
93 -154.1266555513 0.194E-03 0.3674929245 0.0130275635 1555.3925
|
|
94 -154.1266552483 0.192E-03 0.3674681002 0.0130276839 1584.4157
|
|
103 -154.1266898967 0.183E-03 0.3674587384 0.0130390126 1596.6966
|
|
104 -154.1266589718 0.184E-03 0.3672222116 0.0130353097 1621.7071
|
|
105 -154.1266601920 0.182E-03 0.3672520565 0.0130352424 1626.5901
|
|
109 -154.1267058645 0.174E-03 0.3674987977 0.0130429648 1641.4406
|
|
111 -154.1267051357 0.171E-03 0.3675456519 0.0130422518 1677.4431
|
|
113 -154.1267010779 0.173E-03 0.3674806484 0.0130424500 1691.0692
|
|
114 -154.1267111050 0.172E-03 0.3675641707 0.0130434636 1694.2751
|
|
117 -154.1266893008 0.168E-03 0.3675411966 0.0130368654 1705.4867
|
|
120 -154.1267176899 0.165E-03 0.3676394934 0.0130438944 1710.4923
|
|
121 -154.1267307022 0.161E-03 0.3677600032 0.0130441340 1720.2932
|
|
123 -154.1266982146 0.161E-03 0.3675340833 0.0130392454 1737.4928
|
|
124 -154.1266911646 0.159E-03 0.3675218000 0.0130370250 1816.2451
|
|
128 -154.1266830587 0.155E-03 0.3673949037 0.0130373161 1817.9311
|
|
134 -154.1266940489 0.149E-03 0.3674716792 0.0130388681 1820.7872
|
|
136 -154.1267083982 0.147E-03 0.3675242361 0.0130425628 1832.7301
|
|
137 -154.1267179281 0.146E-03 0.3675600300 0.0130446513 1913.8074
|
|
148 -154.1267115767 0.140E-03 0.3675583384 0.0130436834 1934.6828
|
|
151 -154.1267144061 0.137E-03 0.3676358428 0.0130417782 1953.5833
|
|
154 -154.1267243204 0.137E-03 0.3677283649 0.0130425918 1964.1686
|
|
155 -154.1267216178 0.136E-03 0.3677115704 0.0130418846 1972.5866
|
|
160 -154.1267143960 0.133E-03 0.3676830332 0.0130398108 2001.9813
|
|
161 -154.1267342950 0.134E-03 0.3678235595 0.0130423939 2006.6934
|
|
163 -154.1267430366 0.133E-03 0.3679011999 0.0130433766 2034.2685
|
|
164 -154.1267487861 0.132E-03 0.3679391957 0.0130441278 2046.2346
|
|
175 -154.1267971486 0.128E-03 0.3684292595 0.0130462668 2049.3540
|
|
176 -154.1267936142 0.128E-03 0.3684267292 0.0130448790 2051.1688
|
|
177 -154.1267971171 0.127E-03 0.3684669453 0.0130449004 2064.5348
|
|
181 -154.1267709770 0.125E-03 0.3683446151 0.0130392341 2101.6529
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 4315775
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.9141388 1.093926
|
|
# Total weight 0.9141388 1.237673
|
|
|
|
.. >>>>> [ RES MEM : 5.374477 GB ] [ VIRT MEM : 11.371655 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7873.735493 s ] [ CPU TIME: 547689.106277 s ] <<<<< ..
|
|
|
|
* Number of generators 3016305
|
|
|
|
.. >>>>> [ RES MEM : 5.374477 GB ] [ VIRT MEM : 11.371655 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7873.742162 s ] [ CPU TIME: 547689.112874 s ] <<<<< ..
|
|
|
|
* Number of selectors 3016305
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 302
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.9449854 1.058217
|
|
# Total weight 0.9449854 1.197272
|
|
* Correlation ratio 0.8893542137397891
|
|
|
|
Summary at N_det = 3051714
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.11922104 -154.06017349
|
|
# Excit. (au) 0.00000000 0.05904755
|
|
# Excit. (eV) 0.00000000 1.60676631
|
|
# PT2 -0.06549281 0.00011423 -0.06658571 0.00012527
|
|
# rPT2 -0.06467296 0.00011280 -0.06572873 0.00012366
|
|
#
|
|
# E+PT2 -154.18471384 0.00011423 -154.12675920 0.00012527
|
|
# E+rPT2 -154.18389399 0.00011280 -154.12590221 0.00012366
|
|
# Excit. (au) 0.00000000 0.00016155 0.05795464 0.00016954
|
|
# Excit. (eV) 0.00000000 0.00439603 1.57702674 0.00461337
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 3051714
|
|
N_states = 2
|
|
N_sop = 171830
|
|
|
|
* State 1
|
|
< S^2 > = 2.593941066520027E-012
|
|
E = -154.119221035578
|
|
Variance = 0.365687360631202
|
|
PT norm = 0.112591402316221
|
|
PT2 = -6.549280551650316E-002
|
|
rPT2 = -6.467295782070036E-002
|
|
E+PT2 = -154.184713841094 +/- 1.142339406038923E-004
|
|
E+rPT2 = -154.183893993399 +/- 1.128039448624062E-004
|
|
|
|
* State 2
|
|
< S^2 > = 2.973311361895211E-012
|
|
E = -154.060173485455
|
|
Variance = 0.368202384276034
|
|
PT norm = 0.114185147823426
|
|
PT2 = -6.658571396420696E-002
|
|
rPT2 = -6.572872652809676E-002
|
|
E+PT2 = -154.126759199419 +/- 1.252749039846234E-004
|
|
E+rPT2 = -154.125902211983 +/- 1.236625608499918E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.904755012275587E-002 1.60676630708782
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.795464167505207E-002 1.57702674182472
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.799178141535322E-002 1.57803736602921
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.050049089031
|
|
Vee = 149.350639611237
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.130368835171
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.745984908889
|
|
Vee = 149.165694507600
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.070297308788
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0694 -154.20759339
|
|
-0.0743 -154.20869901
|
|
-0.0801 -154.21212786
|
|
-0.0932 -154.21468463
|
|
-0.1396 -154.20243892
|
|
-0.2082 -154.19710114
|
|
-0.2739 -154.19470740
|
|
=========== ===================
|
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State 2
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=========== =================== =================== ===================
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minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
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=========== =================== =================== ===================
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-0.0696 -154.14696979 0.06062360 1.64965294
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-0.0751 -154.14618095 0.06251807 1.70120393
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-0.0828 -154.15189510 0.06023276 1.63901753
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-0.0984 -154.15416248 0.06052215 1.64689224
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-0.1448 -154.14477542 0.05766350 1.56910425
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-0.2141 -154.13901484 0.05808630 1.58060933
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-0.2816 -154.13653510 0.05817230 1.58294955
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=========== =================== =================== ===================
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* Number of unique beta determinants 712941
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* Number of unique alpha determinants 712941
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.. >>>>> [ RES MEM : 5.650452 GB ] [ VIRT MEM : 12.939037 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8159.060073 s ] [ CPU TIME: 567401.257219 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 2
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* Number of states in diagonalization 4
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* Number of determinants 7359640
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* Number of threads for diagonalization 72
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* Memory(Gb) 11.86664213985205
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===== ================ =========== =========== ================ =========== ===========
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Iter Energy S^2 Residual Energy S^2 Residual
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===== ================ =========== =========== ================ =========== ===========
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1 -154.1190493344 0.000082 0.113E-02 -154.0598779212 0.000361 0.113E-02
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2 -154.1236999659 0.000002 0.111E-03 -154.0640299823 0.000028 0.999E-04
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3 -154.1237852858 0.000000 0.987E-05 -154.0641235305 0.000005 0.141E-04
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4 -154.1238060446 0.000000 0.141E-05 -154.0641405449 0.000001 0.176E-05
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5 -154.1238095727 0.000000 0.196E-06 -154.0641437939 0.000000 0.374E-06
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6 -154.1238099774 0.000000 0.297E-07 -154.0641445261 0.000000 0.723E-07
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7 -154.1238100369 0.000000 0.361E-08 -154.0641446839 0.000000 0.970E-08
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8 -154.1238100463 0.000000 0.707E-09 -154.0641447050 0.000000 0.144E-08
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9 -154.1238100480 0.000000 0.139E-09 -154.0641447084 0.000000 0.290E-09
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10 -154.1238100483 0.000000 0.357E-10 -154.0641447089 0.000000 0.390E-10
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====== ================ =========== =========== ================ =========== ===========
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.. >>>>> [ RES MEM : 13.437122 GB ] [ VIRT MEM : 22.046032 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10973.187570 s ] [ CPU TIME: 760210.183814 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.308739 GB ] [ VIRT MEM : 13.601192 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10973.894655 s ] [ CPU TIME: 760216.951205 s ] <<<<< ..
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* Energy of state 1 -154.1238100482745
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* S^2 of state 1 0.2541844815724625E-09
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* Energy of state 2 -154.0641447089413
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* S^2 of state 2 0.2438139349356003E-10
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* Saved determinants 7359640
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--------------------------------------------------------------------------------
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Using pt2-matching weight in selection
|
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# PT2 weight 0.9449854 1.058217
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# Total weight 0.9449854 1.187774
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.. >>>>> [ RES MEM : 6.335838 GB ] [ VIRT MEM : 13.625118 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11086.184964 s ] [ CPU TIME: 761407.935633 s ] <<<<< ..
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* Number of generators 7260190
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.. >>>>> [ RES MEM : 6.335838 GB ] [ VIRT MEM : 13.625118 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11086.201044 s ] [ CPU TIME: 761409.091190 s ] <<<<< ..
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* Number of selectors 7260190
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* Number of comb teeth 100
|
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* pt2_n_tasks_max 384
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* PT2 Energy denominator -154.1238100482745
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* PT2 Energy denominator -154.0641447089413
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.. >>>>> [ RES MEM : 8.783131 GB ] [ VIRT MEM : 16.075317 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11092.443901 s ] [ CPU TIME: 761653.783842 s ] <<<<< ..
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* Number of generators 7197358
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.. >>>>> [ RES MEM : 8.783131 GB ] [ VIRT MEM : 16.075317 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11092.459057 s ] [ CPU TIME: 761653.798904 s ] <<<<< ..
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* Number of selectors 7197358
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* Number of comb teeth 100
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* pt2_n_tasks_max 384
|
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* Number of tasks 8000879
|
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* Number of fragmented tasks 22882
|
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* Number of threads for PT2 72
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* Memory (Gb) 11.08836736030877
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
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3 -154.1869046080 0.599E-03 0.3593985903 0.0119334170 568.8206
|
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4 -154.1863008257 0.725E-03 0.3560359682 0.0118162589 640.0110
|
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5 -154.1858954225 0.699E-03 0.3525075014 0.0117747749 717.2305
|
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6 -154.1863010726 0.707E-03 0.3532895569 0.0119092107 805.3487
|
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7 -154.1858236534 0.740E-03 0.3513275312 0.0117961404 873.9435
|
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8 -154.1862024606 0.748E-03 0.3534807810 0.0118610656 977.9776
|
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9 -154.1861416986 0.659E-03 0.3535906207 0.0118365720 1026.0766
|
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10 -154.1862591912 0.600E-03 0.3547043622 0.0118447664 1075.5991
|
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11 -154.1862020663 0.552E-03 0.3544076254 0.0118313479 1188.2445
|
|
12 -154.1862345902 0.504E-03 0.3549337159 0.0118235008 1238.6445
|
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14 -154.1860184273 0.446E-03 0.3526174750 0.0118185591 1320.6266
|
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15 -154.1860001106 0.415E-03 0.3523707741 0.0118225895 1357.3236
|
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17 -154.1860235087 0.379E-03 0.3526109013 0.0118244187 1382.6367
|
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18 -154.1860549388 0.358E-03 0.3524550870 0.0118406473 1456.1606
|
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19 -154.1858844752 0.373E-03 0.3512092637 0.0118164292 1552.9027
|
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20 -154.1859866450 0.369E-03 0.3516484248 0.0118417648 1596.2956
|
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22 -154.1859386459 0.338E-03 0.3513223831 0.0118344669 1641.8356
|
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23 -154.1858921701 0.327E-03 0.3510755083 0.0118245977 1646.3387
|
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24 -154.1857431419 0.347E-03 0.3502462138 0.0117965575 1711.3999
|
|
25 -154.1859569102 0.364E-03 0.3514012371 0.0118358726 1794.6431
|
|
27 -154.1861927414 0.379E-03 0.3530805940 0.0118720211 1830.2956
|
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28 -154.1861600900 0.366E-03 0.3527428745 0.0118709261 1924.9446
|
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29 -154.1861343146 0.354E-03 0.3527345090 0.0118612852 1965.5977
|
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30 -154.1863254272 0.393E-03 0.3539938371 0.0118891321 2021.0957
|
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31 -154.1862764063 0.383E-03 0.3537503940 0.0118805053 2044.3827
|
|
32 -154.1861889771 0.381E-03 0.3531900595 0.0118676634 2133.3613
|
|
33 -154.1862876625 0.370E-03 0.3539059719 0.0118833639 2155.7786
|
|
34 -154.1863549097 0.365E-03 0.3540962540 0.0119027442 2225.6746
|
|
35 -154.1863542448 0.354E-03 0.3539393365 0.0119069797 2235.9024
|
|
36 -154.1863442286 0.345E-03 0.3540470922 0.0119007625 2299.4436
|
|
38 -154.1861355109 0.338E-03 0.3528532152 0.0118628927 2375.0999
|
|
40 -154.1860583960 0.328E-03 0.3523606171 0.0118488779 2412.2474
|
|
41 -154.1859951114 0.327E-03 0.3519888875 0.0118370910 2442.9476
|
|
42 -154.1860428788 0.322E-03 0.3523067918 0.0118437389 2543.0625
|
|
43 -154.1860191452 0.315E-03 0.3521587346 0.0118404499 2576.7785
|
|
45 -154.1859006993 0.313E-03 0.3513886697 0.0118199324 2607.8051
|
|
47 -154.1858034718 0.307E-03 0.3509350185 0.0118015359 2677.0816
|
|
48 -154.1858537627 0.305E-03 0.3512891786 0.0118085248 2683.7552
|
|
49 -154.1858881445 0.309E-03 0.3513252993 0.0118209998 2764.7548
|
|
50 -154.1859035830 0.303E-03 0.3513474684 0.0118258246 2771.0720
|
|
51 -154.1858873851 0.298E-03 0.3512137652 0.0118247908 2832.8012
|
|
54 -154.1857862288 0.290E-03 0.3503568317 0.0118148452 2872.6753
|
|
55 -154.1858046725 0.285E-03 0.3504403169 0.0118183752 2909.2565
|
|
56 -154.1857382111 0.288E-03 0.3500593502 0.0118061800 2916.5742
|
|
58 -154.1857516870 0.274E-03 0.3501811123 0.0118071215 2983.1782
|
|
61 -154.1856549522 0.267E-03 0.3494532360 0.0117940468 2987.0556
|
|
62 -154.1856274211 0.264E-03 0.3492048627 0.0117911403 3044.1585
|
|
63 -154.1856421360 0.261E-03 0.3493384492 0.0117917470 3071.1176
|
|
67 -154.1857142794 0.247E-03 0.3498732789 0.0118009094 3085.1647
|
|
68 -154.1857021067 0.244E-03 0.3497717398 0.0117996181 3155.5926
|
|
69 -154.1857334533 0.242E-03 0.3500588310 0.0118021949 3182.4556
|
|
71 -154.1857417668 0.234E-03 0.3501322736 0.0118034869 3239.5606
|
|
73 -154.1857293404 0.230E-03 0.3500898010 0.0117998471 3242.7049
|
|
74 -154.1857352281 0.227E-03 0.3501113511 0.0118007845 3289.7394
|
|
75 -154.1857374231 0.224E-03 0.3500937823 0.0118019118 3296.6507
|
|
76 -154.1857269789 0.221E-03 0.3501015477 0.0117981023 3356.7499
|
|
77 -154.1857093904 0.219E-03 0.3499628331 0.0117954326 3371.1221
|
|
78 -154.1857141980 0.216E-03 0.3499456235 0.0117985251 3401.8435
|
|
79 -154.1857280388 0.214E-03 0.3500563443 0.0117997684 3429.0945
|
|
80 -154.1857207661 0.216E-03 0.3499533779 0.0118016391 3449.3085
|
|
82 -154.1856783873 0.213E-03 0.3496620971 0.0117956534 3469.1120
|
|
84 -154.1856534294 0.209E-03 0.3494354269 0.0117935452 3481.6946
|
|
85 -154.1856680370 0.207E-03 0.3495742823 0.0117948498 3509.5525
|
|
86 -154.1856776324 0.205E-03 0.3495900407 0.0117976689 3530.9527
|
|
87 -154.1856540142 0.204E-03 0.3494435548 0.0117938802 3586.1495
|
|
91 -154.1857382866 0.201E-03 0.3498547762 0.0118128702 3675.2186
|
|
93 -154.1857578669 0.197E-03 0.3498283235 0.0118204203 3717.5935
|
|
97 -154.1857354542 0.190E-03 0.3497294375 0.0118150458 3728.5499
|
|
98 -154.1857530278 0.189E-03 0.3498848831 0.0118168210 3775.7814
|
|
103 -154.1857683000 0.183E-03 0.3499065293 0.0118216875 3833.8191
|
|
104 -154.1857608750 0.182E-03 0.3499139052 0.0118191762 3907.0719
|
|
105 -154.1857657174 0.180E-03 0.3500014333 0.0118189297 3927.2067
|
|
111 -154.1858065973 0.172E-03 0.3502441377 0.0118256487 3981.5076
|
|
113 -154.1858094991 0.169E-03 0.3502467426 0.0118267342 4014.7773
|
|
114 -154.1858156855 0.168E-03 0.3502742369 0.0118283025 4022.1316
|
|
115 -154.1858521085 0.170E-03 0.3505206034 0.0118337005 4025.1224
|
|
117 -154.1858642632 0.168E-03 0.3505527801 0.0118369289 4026.6956
|
|
119 -154.1858466142 0.163E-03 0.3503988677 0.0118356774 4043.0794
|
|
120 -154.1858089185 0.166E-03 0.3501649886 0.0118296263 4135.7819
|
|
123 -154.1857784900 0.163E-03 0.3500227058 0.0118237915 4141.2166
|
|
124 -154.1857928382 0.163E-03 0.3500885500 0.0118268880 4201.7315
|
|
126 -154.1858039429 0.163E-03 0.3501694075 0.0118282692 4255.3491
|
|
129 -154.1858128205 0.160E-03 0.3502344266 0.0118294491 4285.3081
|
|
134 -154.1857732030 0.158E-03 0.3500263752 0.0118215160 4341.8159
|
|
135 -154.1857758247 0.157E-03 0.3500618139 0.0118214580 4360.0955
|
|
137 -154.1857362771 0.158E-03 0.3499147666 0.0118118525 4385.1911
|
|
138 -154.1857339349 0.157E-03 0.3499395121 0.0118105749 4448.5926
|
|
143 -154.1857671529 0.155E-03 0.3500575354 0.0118196699 4451.3132
|
|
144 -154.1857728504 0.154E-03 0.3500960965 0.0118203635 4459.5987
|
|
146 -154.1857767985 0.153E-03 0.3501219038 0.0118209302 4479.6993
|
|
147 -154.1857666161 0.152E-03 0.3500501215 0.0118197096 4499.9676
|
|
149 -154.1857445230 0.151E-03 0.3499623458 0.0118149228 4538.5463
|
|
151 -154.1857111179 0.151E-03 0.3497394536 0.0118097609 4612.7228
|
|
155 -154.1857145349 0.145E-03 0.3499212128 0.0118058935 4658.3125
|
|
157 -154.1856812549 0.146E-03 0.3496828750 0.0118014240 4701.1106
|
|
159 -154.1856820690 0.145E-03 0.3497187708 0.0118005171 4725.3192
|
|
160 -154.1856690550 0.145E-03 0.3496404477 0.0117985790 4730.5675
|
|
162 -154.1857068170 0.147E-03 0.3499188364 0.0118039153 4780.6546
|
|
163 -154.1857136362 0.145E-03 0.3500265003 0.0118024011 4828.8238
|
|
170 -154.1857177268 0.142E-03 0.3501307274 0.0118009565 4832.2985
|
|
171 -154.1857289753 0.142E-03 0.3502337367 0.0118019272 4883.5755
|
|
172 -154.1857375312 0.141E-03 0.3503223113 0.0118024109 4925.4688
|
|
175 -154.1857438173 0.140E-03 0.3503825513 0.0118031334 4944.5798
|
|
176 -154.1857429974 0.139E-03 0.3503609079 0.0118034615 4965.4212
|
|
179 -154.1857475503 0.137E-03 0.3504095854 0.0118037707 4969.6918
|
|
180 -154.1857472885 0.137E-03 0.3503978803 0.0118042607 4972.7367
|
|
181 -154.1857514216 0.136E-03 0.3504335633 0.0118047678 4999.6489
|
|
182 -154.1857526749 0.135E-03 0.3504611443 0.0118043164 5027.1637
|
|
184 -154.1857627702 0.136E-03 0.3505503913 0.0118049597 5054.9451
|
|
188 -154.1857859228 0.137E-03 0.3507868418 0.0118067358 5068.3001
|
|
189 -154.1857732636 0.137E-03 0.3507108849 0.0118043703 5118.2592
|
|
192 -154.1857757578 0.138E-03 0.3507650153 0.0118032466 5143.5448
|
|
193 -154.1857915027 0.138E-03 0.3508642976 0.0118060060 5193.3919
|
|
203 -154.1858545571 0.136E-03 0.3513130994 0.0118157646 5196.1246
|
|
205 -154.1858592334 0.136E-03 0.3513454131 0.0118164120 5198.9549
|
|
206 -154.1858504274 0.135E-03 0.3512681586 0.0118154440 5204.3738
|
|
207 -154.1858466239 0.135E-03 0.3512453659 0.0118149073 5217.3392
|
|
210 -154.1858496479 0.134E-03 0.3512714444 0.0118151247 5219.3982
|
|
211 -154.1858469481 0.133E-03 0.3512294703 0.0118153476 5241.8981
|
|
212 -154.1858410275 0.133E-03 0.3511921509 0.0118143387 5261.6990
|
|
214 -154.1858334699 0.132E-03 0.3511543840 0.0118126997 5263.6782
|
|
216 -154.1858617081 0.135E-03 0.3513526741 0.0118169325 5316.1166
|
|
220 -154.1858681442 0.133E-03 0.3513464206 0.0118192810 5336.2278
|
|
221 -154.1858819289 0.133E-03 0.3514243466 0.0118218788 5340.9704
|
|
222 -154.1858843159 0.132E-03 0.3514392190 0.0118223046 5348.9742
|
|
223 -154.1859025983 0.133E-03 0.3515393978 0.0118256340 5375.4006
|
|
226 -154.1858814516 0.132E-03 0.3513750361 0.0118228837 5377.8737
|
|
228 -154.1858804446 0.131E-03 0.3513411076 0.0118233901 5392.0318
|
|
229 -154.1858692357 0.131E-03 0.3512704749 0.0118214286 5408.1055
|
|
230 -154.1858577950 0.131E-03 0.3511865561 0.0118198421 5429.1007
|
|
231 -154.1858416472 0.129E-03 0.3510764680 0.0118175462 5435.6992
|
|
232 -154.1858261355 0.129E-03 0.3509661798 0.0118153182 5437.4389
|
|
234 -154.1858239394 0.128E-03 0.3509339705 0.0118152727 5473.7712
|
|
240 -154.1858423869 0.127E-03 0.3509876676 0.0118198423 5494.3958
|
|
242 -154.1858485246 0.126E-03 0.3510469805 0.0118201401 5507.9846
|
|
244 -154.1858399401 0.126E-03 0.3509802224 0.0118189930 5527.0213
|
|
247 -154.1858364541 0.123E-03 0.3510559837 0.0118157212 5549.8815
|
|
248 -154.1858434158 0.123E-03 0.3511237752 0.0118161800 5573.9665
|
|
254 -154.1858266744 0.123E-03 0.3510827492 0.0118117433 5579.9472
|
|
255 -154.1858174668 0.123E-03 0.3510661795 0.0118091571 5598.2687
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
.. >>>>> [ RES MEM : 8.807323 GB ] [ VIRT MEM : 15.573395 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16721.088006 s ] [ CPU TIME: 1157005.815903 s ] <<<<< ..
|
|
|
|
* Number of generators 7200964
|
|
|
|
.. >>>>> [ RES MEM : 8.807323 GB ] [ VIRT MEM : 15.573395 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16721.103745 s ] [ CPU TIME: 1157005.831557 s ] <<<<< ..
|
|
|
|
* Number of selectors 7200964
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
* Number of tasks 7929481
|
|
* Number of fragmented tasks 23014
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 11.08854562148452
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -154.1279997336 0.194E-02 0.3600456603 0.0123065948 524.2416
|
|
4 -154.1276897806 0.140E-02 0.3589144476 0.0122311530 644.7538
|
|
5 -154.1280035517 0.111E-02 0.3582169339 0.0123525937 708.4260
|
|
6 -154.1280165248 0.855E-03 0.3585427860 0.0123237009 803.5106
|
|
7 -154.1282494796 0.756E-03 0.3597678002 0.0123667854 877.1285
|
|
8 -154.1280359984 0.693E-03 0.3586627263 0.0123192375 1016.5825
|
|
9 -154.1277070561 0.720E-03 0.3558954518 0.0122871581 1058.1755
|
|
10 -154.1272613272 0.789E-03 0.3524051400 0.0122361869 1070.6189
|
|
11 -154.1273605975 0.719E-03 0.3530608007 0.0122523359 1138.0665
|
|
12 -154.1274880964 0.679E-03 0.3538302145 0.0122727065 1216.0156
|
|
13 -154.1272987142 0.653E-03 0.3529943477 0.0122322254 1265.0213
|
|
14 -154.1271170972 0.631E-03 0.3521287835 0.0121925041 1283.7300
|
|
15 -154.1273853091 0.647E-03 0.3539093304 0.0122359084 1364.6035
|
|
17 -154.1272158758 0.627E-03 0.3528794743 0.0122041011 1367.5185
|
|
18 -154.1270657779 0.610E-03 0.3518468261 0.0121834604 1489.0852
|
|
19 -154.1271365190 0.594E-03 0.3522568492 0.0121929670 1536.6212
|
|
20 -154.1271765777 0.564E-03 0.3526204364 0.0121956293 1624.0371
|
|
22 -154.1268356138 0.596E-03 0.3505487258 0.0121375892 1693.6377
|
|
24 -154.1271080133 0.577E-03 0.3521440647 0.0121862555 1742.9095
|
|
26 -154.1270203232 0.535E-03 0.3513607521 0.0121804461 1781.9125
|
|
27 -154.1269761632 0.516E-03 0.3513140092 0.0121645991 1889.3122
|
|
28 -154.1269269578 0.500E-03 0.3507762422 0.0121634693 1947.2216
|
|
29 -154.1269101474 0.498E-03 0.3508149992 0.0121541294 2009.8869
|
|
30 -154.1269953283 0.489E-03 0.3512083363 0.0121720165 2013.8525
|
|
31 -154.1269592735 0.474E-03 0.3509477013 0.0121679360 2060.4329
|
|
32 -154.1271654688 0.504E-03 0.3520532259 0.0122075284 2126.5205
|
|
34 -154.1272397245 0.504E-03 0.3522289249 0.0122307600 2213.0130
|
|
35 -154.1271606972 0.496E-03 0.3516832900 0.0122190349 2244.9215
|
|
36 -154.1271370353 0.482E-03 0.3514872373 0.0122164330 2254.0345
|
|
37 -154.1272214877 0.476E-03 0.3520794371 0.0122280305 2275.0225
|
|
38 -154.1272534695 0.437E-03 0.3522973946 0.0122327531 2333.5885
|
|
41 -154.1272202541 0.408E-03 0.3521873186 0.0122239762 2446.9101
|
|
42 -154.1272775031 0.403E-03 0.3527199471 0.0122281468 2465.5505
|
|
43 -154.1272608462 0.394E-03 0.3528043489 0.0122208654 2566.9536
|
|
47 -154.1271399070 0.362E-03 0.3519389823 0.0122037314 2626.4545
|
|
48 -154.1271222974 0.355E-03 0.3519140224 0.0121986706 2675.6054
|
|
50 -154.1271494071 0.341E-03 0.3519836069 0.0122059734 2762.0006
|
|
53 -154.1273715329 0.357E-03 0.3532976734 0.0122447488 2769.8306
|
|
54 -154.1274380330 0.357E-03 0.3538689633 0.0122506126 2773.5960
|
|
55 -154.1274329911 0.350E-03 0.3539465861 0.0122462298 2818.1227
|
|
58 -154.1275144418 0.338E-03 0.3544474852 0.0122598262 2882.2943
|
|
62 -154.1275068807 0.322E-03 0.3544881224 0.0122586880 2942.7414
|
|
63 -154.1275220133 0.317E-03 0.3545415229 0.0122624740 2984.8565
|
|
64 -154.1275236866 0.312E-03 0.3546498385 0.0122604726 3028.3379
|
|
67 -154.1274490680 0.307E-03 0.3542137226 0.0122466561 3038.0005
|
|
69 -154.1275052436 0.301E-03 0.3546383891 0.0122544018 3064.4495
|
|
71 -154.1274552749 0.294E-03 0.3543649820 0.0122454830 3135.3866
|
|
74 -154.1274223120 0.279E-03 0.3541766470 0.0122381828 3197.1490
|
|
77 -154.1273859854 0.271E-03 0.3539294133 0.0122330107 3250.3268
|
|
78 -154.1273701443 0.268E-03 0.3538632976 0.0122296476 3257.0670
|
|
80 -154.1273299727 0.266E-03 0.3536803479 0.0122210731 3285.2295
|
|
82 -154.1273363004 0.262E-03 0.3536669305 0.0122232509 3333.2554
|
|
83 -154.1274261288 0.274E-03 0.3542028705 0.0122388053 3359.8427
|
|
84 -154.1274299233 0.271E-03 0.3541309397 0.0122428331 3370.7035
|
|
85 -154.1274021056 0.258E-03 0.3538972003 0.0122404053 3425.8610
|
|
88 -154.1274205321 0.251E-03 0.3540337431 0.0122419997 3436.9102
|
|
89 -154.1274324255 0.248E-03 0.3540797905 0.0122443296 3457.6837
|
|
91 -154.1274248534 0.244E-03 0.3539295808 0.0122453948 3506.8367
|
|
92 -154.1274102963 0.236E-03 0.3538875041 0.0122411980 3535.9790
|
|
96 -154.1273705030 0.228E-03 0.3537346336 0.0122317366 3551.3285
|
|
97 -154.1273873543 0.226E-03 0.3539079830 0.0122332509 3573.4545
|
|
98 -154.1273899712 0.224E-03 0.3538757587 0.0122357160 3616.3705
|
|
101 -154.1274193529 0.219E-03 0.3540878611 0.0122396691 3625.4449
|
|
103 -154.1274141991 0.215E-03 0.3539936953 0.0122415173 3648.4475
|
|
104 -154.1273651786 0.207E-03 0.3536604616 0.0122333490 3708.8501
|
|
105 -154.1273845289 0.206E-03 0.3537812818 0.0122366597 3738.9108
|
|
110 -154.1273674765 0.198E-03 0.3536507288 0.0122343006 3799.2543
|
|
113 -154.1273705486 0.195E-03 0.3535825264 0.0122371404 3814.3705
|
|
114 -154.1274220125 0.200E-03 0.3539106346 0.0122455979 3825.5550
|
|
115 -154.1274074881 0.199E-03 0.3538076069 0.0122434496 3900.3046
|
|
120 -154.1274152764 0.187E-03 0.3538429296 0.0122438293 3952.2403
|
|
123 -154.1273505580 0.186E-03 0.3534433714 0.0122329679 3959.0017
|
|
124 -154.1273935943 0.190E-03 0.3536448990 0.0122418990 4007.5036
|
|
125 -154.1273887665 0.188E-03 0.3536742906 0.0122396449 4011.1115
|
|
126 -154.1273969622 0.187E-03 0.3536908782 0.0122425270 4034.7778
|
|
127 -154.1273600684 0.189E-03 0.3534257077 0.0122373789 4039.8211
|
|
128 -154.1273847555 0.189E-03 0.3535886007 0.0122408844 4066.9696
|
|
129 -154.1273990362 0.188E-03 0.3535988048 0.0122459501 4086.6357
|
|
131 -154.1274153999 0.183E-03 0.3536565699 0.0122495626 4129.3071
|
|
135 -154.1274535346 0.183E-03 0.3539133680 0.0122553399 4178.3744
|
|
137 -154.1274371395 0.180E-03 0.3537392075 0.0122546218 4193.4785
|
|
139 -154.1274412595 0.178E-03 0.3537240196 0.0122566570 4260.0734
|
|
143 -154.1274412516 0.173E-03 0.3537747635 0.0122550369 4265.7247
|
|
144 -154.1274202336 0.173E-03 0.3536100519 0.0122524568 4293.6016
|
|
146 -154.1274512739 0.173E-03 0.3537375424 0.0122592068 4319.5500
|
|
147 -154.1274627280 0.172E-03 0.3538282487 0.0122605142 4357.3265
|
|
149 -154.1274934291 0.172E-03 0.3540521626 0.0122647872 4380.9121
|
|
152 -154.1275104240 0.171E-03 0.3541796214 0.0122664128 4423.9650
|
|
154 -154.1275010942 0.170E-03 0.3541415036 0.0122638864 4432.5886
|
|
156 -154.1274850572 0.168E-03 0.3540620900 0.0122605623 4439.8040
|
|
157 -154.1274767847 0.167E-03 0.3540091705 0.0122590569 4495.2562
|
|
159 -154.1274861524 0.165E-03 0.3541175182 0.0122592795 4507.7526
|
|
160 -154.1274784482 0.164E-03 0.3540532199 0.0122583047 4519.2676
|
|
163 -154.1275076198 0.163E-03 0.3542974116 0.0122610532 4586.3105
|
|
165 -154.1275093861 0.161E-03 0.3543074275 0.0122613941 4592.2428
|
|
166 -154.1274886357 0.160E-03 0.3541822904 0.0122573010 4620.8945
|
|
169 -154.1275145540 0.160E-03 0.3542908367 0.0122629577 4707.0912
|
|
181 -154.1275119097 0.151E-03 0.3543606778 0.0122609285 4725.3693
|
|
186 -154.1274772718 0.150E-03 0.3541088913 0.0122562894 4768.1855
|
|
188 -154.1274752221 0.149E-03 0.3540811893 0.0122562363 4787.7321
|
|
189 -154.1274733506 0.148E-03 0.3540505330 0.0122564840 4793.4990
|
|
190 -154.1274753751 0.147E-03 0.3540492492 0.0122572809 4795.9949
|
|
192 -154.1274971986 0.145E-03 0.3542659808 0.0122576879 4821.4279
|
|
193 -154.1275008774 0.144E-03 0.3542714396 0.0122585813 4834.4943
|
|
195 -154.1274967108 0.143E-03 0.3542022745 0.0122591153 4886.6213
|
|
198 -154.1275047120 0.142E-03 0.3542507098 0.0122605465 4888.9106
|
|
201 -154.1275037938 0.140E-03 0.3542130007 0.0122613008 4902.7980
|
|
202 -154.1274865462 0.141E-03 0.3540799917 0.0122591190 4904.4000
|
|
203 -154.1274993399 0.141E-03 0.3541054226 0.0122626869 4933.2830
|
|
205 -154.1275022175 0.139E-03 0.3541295699 0.0122630769 4935.8651
|
|
208 -154.1274564424 0.141E-03 0.3537716779 0.0122574345 4954.2269
|
|
210 -154.1274539000 0.140E-03 0.3537319050 0.0122577387 4962.7946
|
|
212 -154.1274786659 0.140E-03 0.3538814273 0.0122623145 4989.0872
|
|
216 -154.1274764556 0.138E-03 0.3538637840 0.0122619344 5012.5662
|
|
219 -154.1274912133 0.136E-03 0.3539738328 0.0122634713 5036.9158
|
|
220 -154.1275498049 0.134E-03 0.3543772775 0.0122717222 5041.5253
|
|
221 -154.1275454238 0.133E-03 0.3543224157 0.0122717863 5058.8919
|
|
223 -154.1275531766 0.132E-03 0.3543532072 0.0122735393 5086.1056
|
|
224 -154.1275257192 0.135E-03 0.3541650928 0.0122695698 5089.2880
|
|
228 -154.1275219661 0.133E-03 0.3541520237 0.0122687851 5098.8807
|
|
229 -154.1275221156 0.133E-03 0.3541664968 0.0122684607 5119.1608
|
|
230 -154.1275135235 0.132E-03 0.3541023471 0.0122671802 5138.5654
|
|
231 -154.1275199532 0.132E-03 0.3541475034 0.0122682229 5153.1736
|
|
232 -154.1275120751 0.132E-03 0.3540910939 0.0122669780 5175.4043
|
|
234 -154.1275163015 0.132E-03 0.3541196388 0.0122674217 5181.9304
|
|
239 -154.1275310151 0.127E-03 0.3541760490 0.0122709038 5191.8428
|
|
240 -154.1275291900 0.127E-03 0.3541816967 0.0122702040 5197.9566
|
|
241 -154.1275301334 0.126E-03 0.3542138846 0.0122698985 5218.7090
|
|
242 -154.1275373788 0.126E-03 0.3542827465 0.0122705433 5240.7507
|
|
248 -154.1275602473 0.125E-03 0.3544414200 0.0122738034 5264.9983
|
|
252 -154.1276138819 0.120E-03 0.3547756651 0.0122825343 5280.1271
|
|
========== ================= =========== =============== =============== =================
|
|
n_d = 10408102
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.9449854 1.058217
|
|
# Total weight 0.9449854 1.187774
|
|
|
|
.. >>>>> [ RES MEM : 8.289406 GB ] [ VIRT MEM : 14.176022 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22035.887276 s ] [ CPU TIME: 1529035.508265 s ] <<<<< ..
|
|
|
|
* Number of generators 7260190
|
|
|
|
.. >>>>> [ RES MEM : 8.289406 GB ] [ VIRT MEM : 14.176022 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22035.903087 s ] [ CPU TIME: 1529035.523984 s ] <<<<< ..
|
|
|
|
* Number of selectors 7260190
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 384
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 0.9211066 1.085651
|
|
# Total weight 0.9211066 1.218566
|
|
* Correlation ratio 0.8953931984546595
|
|
|
|
Summary at N_det = 7359640
|
|
-----------------------------------
|
|
|
|
# ============ ============================= =============================
|
|
State 1 State 2
|
|
# ============ ============================= =============================
|
|
# E -154.12381005 -154.06414471
|
|
# Excit. (au) 0.00000000 0.05966534
|
|
# Excit. (eV) 0.00000000 1.62357721
|
|
# PT2 -0.06199021 0.00012301 -0.06346917 0.00011968
|
|
# rPT2 -0.06126689 0.00012158 -0.06269907 0.00011823
|
|
#
|
|
# E+PT2 -154.18580026 0.00012301 -154.12761388 0.00011968
|
|
# E+rPT2 -154.18507694 0.00012158 -154.12684378 0.00011823
|
|
# Excit. (au) 0.00000000 0.00017397 0.05818638 0.00017163
|
|
# Excit. (eV) 0.00000000 0.00473395 1.58333259 0.00467017
|
|
# ============ ============================= =============================
|
|
|
|
N_det = 7359640
|
|
N_states = 2
|
|
N_sop = 313452
|
|
|
|
* State 1
|
|
< S^2 > = 2.541844815724625E-010
|
|
E = -154.123810048274
|
|
Variance = 0.350964747738144
|
|
PT norm = 0.108655875529380
|
|
PT2 = -6.199021103920736E-002
|
|
rPT2 = -6.126688807557813E-002
|
|
E+PT2 = -154.185800259314 +/- 1.230148422042440E-004
|
|
E+rPT2 = -154.185076936350 +/- 1.215794629928831E-004
|
|
|
|
* State 2
|
|
< S^2 > = 2.438139349356003E-011
|
|
E = -154.064144708941
|
|
Variance = 0.354775665102601
|
|
PT norm = 0.110826595847478
|
|
PT2 = -6.346917300597693E-002
|
|
rPT2 = -6.269906953092955E-002
|
|
E+PT2 = -154.127613881947 +/- 1.196771360051322E-004
|
|
E+rPT2 = -154.126843778472 +/- 1.182250329769016E-004
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.966533933315077E-002 1.62357721433260
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 5.818637736638119E-002 1.58333259363742
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 5.823315787779393E-002 1.58460555668856
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -557.076349415394
|
|
Vee = 149.356093887203
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.146625872871
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 99.4498196070447
|
|
Ven = -556.764338563059
|
|
Vee = 149.167207960938
|
|
Vecp = 0.000000000000000E+000
|
|
T = 154.083166286135
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0647 -154.20635520
|
|
-0.0694 -154.20708437
|
|
-0.0743 -154.20802458
|
|
-0.0801 -154.21071517
|
|
-0.0932 -154.21341317
|
|
-0.1396 -154.20321735
|
|
-0.2082 -154.19800167
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0657 -154.14632960 0.06002560 1.63338039
|
|
-0.0696 -154.14668798 0.06039640 1.64347034
|
|
-0.0751 -154.14628792 0.06173666 1.67994083
|
|
-0.0828 -154.15062174 0.06009344 1.63522631
|
|
-0.0984 -154.15315357 0.06025960 1.63974778
|
|
-0.1448 -154.14525578 0.05796157 1.57721534
|
|
-0.2141 -154.13978225 0.05821942 1.58423179
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique beta determinants 1383856
|
|
* Number of unique alpha determinants 1383856
|
|
|
|
.. >>>>> [ RES MEM : 11.103798 GB ] [ VIRT MEM : 19.596527 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23618.475574 s ] [ CPU TIME: 1638804.626806 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 2
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 17738122
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 27.61260673776269
|
|
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== ===========
|
|
1 -154.1234688763 0.000178 0.149E-02 -154.0638345621 0.000151 0.142E-02
|
|
2 -154.1298384259 0.000005 0.177E-03 -154.0698460346 0.000004 0.181E-03
|
|
3 -154.1299765976 0.000001 0.128E-04 -154.0699740401 0.000001 0.161E-04
|
|
4 -154.1300025309 0.000000 0.138E-05 -154.0699973932 0.000000 0.131E-05
|
|
5 -154.1300060913 0.000000 0.326E-06 -154.0700003025 0.000000 0.369E-06
|
|
6 -154.1300066204 0.000000 0.289E-07 -154.0700008553 0.000000 0.375E-07
|