7089 lines
431 KiB
Plaintext
7089 lines
431 KiB
Plaintext
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Date: 18/03/2021 04:13:52
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D4h
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Task server running : tcp://172.28.0.54:41279
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* mo_num 128
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.027914 s ] [ CPU TIME: 5.076645 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.037735 s ] [ CPU TIME: 5.723021 s ] <<<<< ..
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* N_int 2
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MO map initialized: 34084896
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056065 s ] [ CPU TIME: 6.930024 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.065639 s ] [ CPU TIME: 7.569603 s ] <<<<< ..
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AO map initialized : 43398586
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020153 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.075210 s ] [ CPU TIME: 8.194672 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020191 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.078709 s ] [ CPU TIME: 8.427148 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020229 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.083129 s ] [ CPU TIME: 8.683546 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.087247 s ] [ CPU TIME: 8.915956 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020496 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.091016 s ] [ CPU TIME: 9.168992 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020496 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.091854 s ] [ CPU TIME: 9.226461 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021973 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.176970 s ] [ CPU TIME: 13.411790 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022144 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.180538 s ] [ CPU TIME: 13.649701 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022163 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.189141 s ] [ CPU TIME: 14.224500 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022167 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.191502 s ] [ CPU TIME: 14.381927 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.017702 0.000000
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C 6.000000 1.017702 0.000000 0.000000
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C 6.000000 -1.017702 0.000000 0.000000
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C 6.000000 0.000000 -1.017702 0.000000
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H 1.000000 0.000000 2.092429 0.000000
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H 1.000000 2.092429 0.000000 0.000000
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H 1.000000 0.000000 -2.092429 0.000000
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H 1.000000 -2.092429 0.000000 0.000000
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 244.073244094849 MB
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Number of AO integrals : 21361963
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cpu time : 432.027544000000 s
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wall time : 7.47485709190369 s ( x 57.7974319359157 )
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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 : 0.254280 GB ] [ VIRT MEM : 5.398838 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.613087 s ] [ CPU TIME: 441.764138 s ] <<<<< ..
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Buffers : 73.84235 MB / core
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3.676471 % in 5.91551613807678 s 412.519523620605 MB
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83.08823 % in 8.39983105659485 s 431.213447570801 MB
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Molecular integrals provided:
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Size of MO map 430.416595458984 MB
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Number of MO integrals: 22085851
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cpu time : 597.344570000000 s
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wall time : 10.9591479301453 s ( x 54.5064793182404 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 1.381290 GB ] [ VIRT MEM : 6.581257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.527872 s ] [ CPU TIME: 1038.735648 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.381290 GB ] [ VIRT MEM : 6.581257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.529450 s ] [ CPU TIME: 1038.848814 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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Read psi_coef 1 2
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.382980 GB ] [ VIRT MEM : 6.582756 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.551230 s ] [ CPU TIME: 1040.393323 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.382980 GB ] [ VIRT MEM : 6.582756 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.551824 s ] [ CPU TIME: 1040.435550 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.386002 GB ] [ VIRT MEM : 6.585743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.579762 s ] [ CPU TIME: 1042.418267 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.386074 GB ] [ VIRT MEM : 6.585743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.682409 s ] [ CPU TIME: 1049.651237 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 1.386074 GB ] [ VIRT MEM : 6.585743 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.683033 s ] [ CPU TIME: 1049.695547 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.386074 GB ] [ VIRT MEM : 6.588730 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.683960 s ] [ CPU TIME: 1049.756946 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 1.389072 GB ] [ VIRT MEM : 6.597530 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.685763 s ] [ CPU TIME: 1049.879607 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.389072 GB ] [ VIRT MEM : 6.597530 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.686443 s ] [ CPU TIME: 1049.928202 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.389072 GB ] [ VIRT MEM : 6.597530 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.696251 s ] [ CPU TIME: 1050.623255 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 1.389072 GB ] [ VIRT MEM : 6.597530 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 18.696848 s ] [ CPU TIME: 1050.665029 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.293594 GB ] [ VIRT MEM : 8.504765 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.801239 s ] [ CPU TIME: 1119.023582 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.293594 GB ] [ VIRT MEM : 8.504765 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.813762 s ] [ CPU TIME: 1119.221051 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.296837 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.844943 s ] [ CPU TIME: 1120.135679 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.296837 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.845593 s ] [ CPU TIME: 1120.179951 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 3.296837 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.851772 s ] [ CPU TIME: 1120.600228 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 3.296837 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.887609 s ] [ CPU TIME: 1123.068968 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 3.297020 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.897604 s ] [ CPU TIME: 1123.774253 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.297020 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.898252 s ] [ CPU TIME: 1123.820003 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.297020 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.898897 s ] [ CPU TIME: 1123.865560 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 3.297020 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.900140 s ] [ CPU TIME: 1123.952580 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.297020 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.900411 s ] [ CPU TIME: 1123.972315 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.297020 GB ] [ VIRT MEM : 8.570984 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.901042 s ] [ CPU TIME: 1124.016210 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.302853 GB ] [ VIRT MEM : 8.573971 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.909792 s ] [ CPU TIME: 1124.633537 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 3.302853 GB ] [ VIRT MEM : 8.573971 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.910460 s ] [ CPU TIME: 1124.680654 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of occupation patterns 1
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.. >>>>> [ RES MEM : 3.303085 GB ] [ VIRT MEM : 8.576958 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.911309 s ] [ CPU TIME: 1124.732235 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.303085 GB ] [ VIRT MEM : 8.576958 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.912566 s ] [ CPU TIME: 1124.820457 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.303322 GB ] [ VIRT MEM : 8.576958 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.915613 s ] [ CPU TIME: 1125.033945 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.303753 GB ] [ VIRT MEM : 8.576958 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.916134 s ] [ CPU TIME: 1125.070884 s ] <<<<< ..
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* Energy of state 1 -153.5846612048319
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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 : 3.303753 GB ] [ VIRT MEM : 8.583145 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.935227 s ] [ CPU TIME: 1126.417806 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 : 3.303753 GB ] [ VIRT MEM : 8.583145 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.936226 s ] [ CPU TIME: 1126.488487 s ] <<<<< ..
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|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.303753 GB ] [ VIRT MEM : 8.583145 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 19.938223 s ] [ CPU TIME: 1126.629819 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.303993 GB ] [ VIRT MEM : 8.583145 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 19.938611 s ] [ CPU TIME: 1126.657790 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.303993 GB ] [ VIRT MEM : 8.583145 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 19.938916 s ] [ CPU TIME: 1126.679040 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* Number of core MOs 4
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.5846612048319
|
||
|
|
* PT2 Energy denominator 99.44981960704467
|
||
|
|
* Estimated memory/thread (Gb) 0.1490116119384766E-06
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of active MOs 124
|
||
|
|
Active MOs:
|
||
|
|
5 6 7 8 9 10
|
||
|
|
11 12 13 14 15 16
|
||
|
|
17 18 19 20 21 22
|
||
|
|
23 24 25 26 27 28
|
||
|
|
29 30 31 32 33 34
|
||
|
|
35 36 37 38 39 40
|
||
|
|
41 42 43 44 45 46
|
||
|
|
47 48 49 50 51 52
|
||
|
|
53 54 55 56 57 58
|
||
|
|
59 60 61 62 63 64
|
||
|
|
65 66 67 68 69 70
|
||
|
|
71 72 73 74 75 76
|
||
|
|
77 78 79 80 81 82
|
||
|
|
83 84 85 86 87 88
|
||
|
|
89 90 91 92 93 94
|
||
|
|
95 96 97 98 99 100
|
||
|
|
101 102 103 104 105 106
|
||
|
|
107 108 109 110 111 112
|
||
|
|
113 114 115 116 117 118
|
||
|
|
119 120 121 122 123 124
|
||
|
|
125 126 127 128
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.306774 GB ] [ VIRT MEM : 8.595268 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 19.970623 s ] [ CPU TIME: 1128.232594 s ] <<<<< ..
|
||
|
|
|
||
|
|
n_d = 4
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.307011 GB ] [ VIRT MEM : 8.595268 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 20.983786 s ] [ CPU TIME: 1142.035523 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.307011 GB ] [ VIRT MEM : 8.595268 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 20.989944 s ] [ CPU TIME: 1142.468573 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Saved determinants 5
|
||
|
|
* Number of unique beta determinants 4
|
||
|
|
* Number of unique alpha determinants 4
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.500000 0.5000000
|
||
|
|
# Total weight 1.500000 5.0000001E+19
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.307194 GB ] [ VIRT MEM : 8.595276 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.029729 s ] [ CPU TIME: 1145.237715 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.250000 0.2500000
|
||
|
|
# Total weight 2.250000 2.5000001E+19
|
||
|
|
* Correlation ratio -0.4027440540519200E-01
|
||
|
|
|
||
|
|
Summary at N_det = 5
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.58466120 99.44981961
|
||
|
|
# Excit. (au) 0.00000000 253.03448081
|
||
|
|
# Excit. (eV) 0.00000000 6885.42162130
|
||
|
|
# PT2 -0.77569614 0.00000000 0.00000000 0.00000000
|
||
|
|
# rPT2 -0.50707795 0.00000000 0.00000000 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.36035735 0.00000000 99.44981961 0.00000000
|
||
|
|
# E+rPT2 -154.09173916 0.00000000 99.44981961 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 253.81017695 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 6906.52939672 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 5
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 4
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -153.584661204832
|
||
|
|
Variance = 1.66642025150274
|
||
|
|
PT norm = 0.727830655407640
|
||
|
|
PT2 = -0.775696143040179
|
||
|
|
rPT2 = -0.507077954110984
|
||
|
|
E+PT2 = -154.360357347872 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.091739158943 +/- 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 = 253.034480811877 6885.42162129941
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 253.810176954917 6906.52939672081
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 253.541558765988 6899.21992063679
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.307194 GB ] [ VIRT MEM : 8.595276 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.031488 s ] [ CPU TIME: 1145.360669 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 = -556.455267502014
|
||
|
|
Vee = 149.843464964936
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.577321725201
|
||
|
|
|
||
|
|
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 : 3.328758 GB ] [ VIRT MEM : 8.626556 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.060085 s ] [ CPU TIME: 1147.338531 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.328758 GB ] [ VIRT MEM : 8.626556 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.062980 s ] [ CPU TIME: 1147.529045 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.328758 GB ] [ VIRT MEM : 8.626556 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.065548 s ] [ CPU TIME: 1147.704374 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.328995 GB ] [ VIRT MEM : 8.626556 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.089499 s ] [ CPU TIME: 1149.360980 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6149665928977
|
||
|
|
* S^2 of state 1 0.2578786299167488E-26
|
||
|
|
* Energy of state 2 -153.0738739567341
|
||
|
|
* S^2 of state 2 0.1962784539803030E-27
|
||
|
|
* Saved determinants 5
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 4
|
||
|
|
* Number of unique alpha determinants 4
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.250000 0.2500000
|
||
|
|
# Total weight 2.252343 0.2500000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.329155 GB ] [ VIRT MEM : 8.626556 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.135257 s ] [ CPU TIME: 1152.547520 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.329155 GB ] [ VIRT MEM : 8.626556 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.135539 s ] [ CPU TIME: 1152.567790 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6149665928977
|
||
|
|
* PT2 Energy denominator -153.0738739567341
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333431 GB ] [ VIRT MEM : 8.626556 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.142702 s ] [ CPU TIME: 1153.067548 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333431 GB ] [ VIRT MEM : 8.626556 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.142992 s ] [ CPU TIME: 1153.087976 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 5
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1767152678221464E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
4 -154.3231386798 0.00 1.6123455493 0.4609878891 0.5003
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.335693 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.738445 s ] [ CPU TIME: 1174.850904 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.335693 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 21.738670 s ] [ CPU TIME: 1174.853174 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 5
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1767152678221464E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
4 -153.7929919649 0.00 1.7544414576 4.3912590617 0.4417
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 7
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.250000 0.2500000
|
||
|
|
# Total weight 2.252343 0.2500000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.335827 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.197919 s ] [ CPU TIME: 1190.589989 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.335827 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.198202 s ] [ CPU TIME: 1190.610492 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.378515 0.1250000
|
||
|
|
* Correlation ratio 0.2154598405848087E-01
|
||
|
|
|
||
|
|
Summary at N_det = 5
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.61496659 -153.07387396
|
||
|
|
# Excit. (au) 0.00000000 0.54109264
|
||
|
|
# Excit. (eV) 0.00000000 14.72388634
|
||
|
|
# PT2 -0.70817209 0.00000000 -0.71911801 0.00000000
|
||
|
|
# rPT2 -0.48472139 0.00000000 -0.13338591 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.32313868 0.00000000 -153.79299196 0.00000000
|
||
|
|
# E+rPT2 -154.09968799 0.00000000 -153.20725987 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.53014671 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 14.42603254 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 5
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 4
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.578786299167488E-027
|
||
|
|
E = -153.614966592898
|
||
|
|
Variance = 1.61234554932702
|
||
|
|
PT norm = 0.678960889259523
|
||
|
|
PT2 = -0.708172086880556
|
||
|
|
rPT2 = -0.484721394436362
|
||
|
|
E+PT2 = -154.323138679778 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.099687987334 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.962784539803030E-028
|
||
|
|
E = -153.073873956734
|
||
|
|
Variance = 1.75444145755225
|
||
|
|
PT norm = 2.09553312112371
|
||
|
|
PT2 = -0.719118008144181
|
||
|
|
rPT2 = -0.133385912253657
|
||
|
|
E+PT2 = -153.792991964878 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.207259868988 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.541092636163540 14.7238863423371
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.530146714899915 14.4260325372280
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.892428118346231 24.2842155021755
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.482885359244
|
||
|
|
Vee = 149.792516522917
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.625582636384
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -555.074521736907
|
||
|
|
Vee = 148.652743829447
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.898084343681
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5071 -154.27202967
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
0.0000 99.44981961 253.72184928 6904.12587733
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.335838 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.270089 s ] [ CPU TIME: 1195.528600 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6307057928414
|
||
|
|
* S^2 of state 1 -0.9324867398350372E-18
|
||
|
|
* Energy of state 2 -153.5852047171849
|
||
|
|
* S^2 of state 2 0.5517073204647902E-22
|
||
|
|
* Saved determinants 13
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 9
|
||
|
|
* Number of unique alpha determinants 9
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.483161 0.1250000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336021 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.316978 s ] [ CPU TIME: 1198.763886 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 13
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336021 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.317267 s ] [ CPU TIME: 1198.785035 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 13
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6307057928414
|
||
|
|
* PT2 Energy denominator -153.5852047171849
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336021 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.321437 s ] [ CPU TIME: 1199.075509 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 13
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336021 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.321727 s ] [ CPU TIME: 1199.096239 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 13
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 13
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1775939207524061E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
12 -154.3041238091 0.00 1.5847008426 0.3380133175 0.4627
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336262 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.801673 s ] [ CPU TIME: 1217.275500 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 13
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336262 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 22.801911 s ] [ CPU TIME: 1217.280837 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 13
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 13
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1775939207524061E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
12 -154.3413944303 0.00 1.6616344500 0.4123986194 0.4707
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 18
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.483161 0.1250000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336281 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.315987 s ] [ CPU TIME: 1237.526435 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 13
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336281 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.316238 s ] [ CPU TIME: 1237.546214 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 13
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.988389 0.2828924
|
||
|
|
# Total weight 2.052112 0.2828924
|
||
|
|
* Correlation ratio 0.4986309541680128E-01
|
||
|
|
|
||
|
|
Summary at N_det = 13
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.63070579 -153.58520472
|
||
|
|
# Excit. (au) 0.00000000 0.04550108
|
||
|
|
# Excit. (eV) 0.00000000 1.23814782
|
||
|
|
# PT2 -0.67341802 0.00000000 -0.75618971 0.00000000
|
||
|
|
# rPT2 -0.50329695 0.00000000 -0.53539398 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.30412381 0.00000000 -154.34139443 0.00000000
|
||
|
|
# E+rPT2 -154.13400274 0.00000000 -154.12059869 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 -0.03727062 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 -1.01418566 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 13
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 7
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -9.324867398350372E-019
|
||
|
|
E = -153.630705792841
|
||
|
|
Variance = 1.58470084256719
|
||
|
|
PT norm = 0.581389127400771
|
||
|
|
PT2 = -0.673418016240667
|
||
|
|
rPT2 = -0.503296945892233
|
||
|
|
E+PT2 = -154.304123809082 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.134002738734 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 5.517073204647902E-023
|
||
|
|
E = -153.585204717185
|
||
|
|
Variance = 1.66163444996811
|
||
|
|
PT norm = 0.642182699425299
|
||
|
|
PT2 = -0.756189713121604
|
||
|
|
rPT2 = -0.535393976397967
|
||
|
|
E+PT2 = -154.341394430307 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.120598693583 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 4.550107565648887E-002 1.23814781729488
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = -3.727062122444824E-002 -1.01418565720641
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.340404515076443E-002 0.364742789195452
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.463446911468
|
||
|
|
Vee = 149.736272268131
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.646649243451
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.191720105564
|
||
|
|
Vee = 149.624060690394
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.532635090940
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4847 -153.20425863
|
||
|
|
-0.5071 -153.93451218
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1334 -152.90421487 0.30004375 8.16460962
|
||
|
|
0.0000 11.94172930 165.87624148 4513.72420030
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336323 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.500848 s ] [ CPU TIME: 1250.562936 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6467689816819
|
||
|
|
* S^2 of state 1 0.2683671034934631E-20
|
||
|
|
* Energy of state 2 -153.5891826756557
|
||
|
|
* S^2 of state 2 0.1590801220273696E-18
|
||
|
|
* Saved determinants 22
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 14
|
||
|
|
* Number of unique alpha determinants 14
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.988389 0.2828924
|
||
|
|
# Total weight 2.073713 0.2828924
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336403 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.548043 s ] [ CPU TIME: 1253.848251 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 22
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336403 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.548327 s ] [ CPU TIME: 1253.868962 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 22
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6467689816819
|
||
|
|
* PT2 Energy denominator -153.5891826756557
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336403 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.552401 s ] [ CPU TIME: 1254.156873 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 22
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336403 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.552726 s ] [ CPU TIME: 1254.180423 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 22
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 22
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1785833366215229E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
21 -154.2845192807 0.00 1.5523003446 0.2993271407 0.5470
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336403 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.117131 s ] [ CPU TIME: 1277.538627 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 22
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336403 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.117356 s ] [ CPU TIME: 1277.545899 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 22
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 22
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1785833366215229E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
21 -154.3313263718 0.00 1.6482745059 0.3973013959 0.5525
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 31
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.988389 0.2828924
|
||
|
|
# Total weight 2.073713 0.2828924
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336403 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.721779 s ] [ CPU TIME: 1302.027531 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 22
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.336403 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.722033 s ] [ CPU TIME: 1302.045311 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 22
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.132176 0.6624411
|
||
|
|
# Total weight 1.180759 0.6624411
|
||
|
|
* Correlation ratio 0.7964668790921989E-01
|
||
|
|
|
||
|
|
Summary at N_det = 22
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.64676898 -153.58918268
|
||
|
|
# Excit. (au) 0.00000000 0.05758631
|
||
|
|
# Excit. (eV) 0.00000000 1.56700381
|
||
|
|
# PT2 -0.63775030 0.00000000 -0.74214370 0.00000000
|
||
|
|
# rPT2 -0.49083120 0.00000000 -0.53112643 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.28451928 0.00000000 -154.33132637 0.00000000
|
||
|
|
# E+rPT2 -154.13760018 0.00000000 -154.12030910 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 -0.04680709 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 -1.27368632 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 22
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 13
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.683671034934631E-021
|
||
|
|
E = -153.646768981682
|
||
|
|
Variance = 1.55230034456467
|
||
|
|
PT norm = 0.547107979050457
|
||
|
|
PT2 = -0.637750299030596
|
||
|
|
rPT2 = -0.490831199498419
|
||
|
|
E+PT2 = -154.284519280713 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.137600181180 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.590801220273696E-019
|
||
|
|
E = -153.589182675656
|
||
|
|
Variance = 1.64827450588045
|
||
|
|
PT norm = 0.630318487685375
|
||
|
|
PT2 = -0.742143696181978
|
||
|
|
rPT2 = -0.531126425801941
|
||
|
|
E+PT2 = -154.331326371838 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.120309101458 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 5.758630602625203E-002 1.56700381438809
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = -4.680709112512982E-002 -1.27368632223175
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.729107972272459E-002 0.470514428691537
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.538436970239
|
||
|
|
Vee = 149.735929938281
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.705918443231
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.223492465796
|
||
|
|
Vee = 149.626831576011
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.557658607084
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.5033 -154.27924729
|
||
|
|
-0.4847 -153.36825792
|
||
|
|
-0.5071 -154.21325206
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.5354 -154.08426734 0.19497995 5.30567681
|
||
|
|
-0.1334 -152.90272179 0.46553613 12.66788837
|
||
|
|
0.0000 10.40246863 164.61572069 4479.42366916
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.337135 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.765568 s ] [ CPU TIME: 1304.965206 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6639946689112
|
||
|
|
* S^2 of state 1 -0.8076596164954053E-18
|
||
|
|
* Energy of state 2 -153.6019393064347
|
||
|
|
* S^2 of state 2 0.1514354810445702E-18
|
||
|
|
* Saved determinants 42
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 24
|
||
|
|
* Number of unique alpha determinants 24
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.132176 0.6624411
|
||
|
|
# Total weight 1.172589 0.6624411
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.337177 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.810485 s ] [ CPU TIME: 1307.998738 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 42
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.337177 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.810807 s ] [ CPU TIME: 1308.021304 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 42
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6639946689112
|
||
|
|
* PT2 Energy denominator -153.6019393064347
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.337177 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.814994 s ] [ CPU TIME: 1308.308927 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 42
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.337177 GB ] [ VIRT MEM : 8.628078 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24.815264 s ] [ CPU TIME: 1308.327885 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 42
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 42
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1807807140052319E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
41 -154.2716171625 0.00 1.5152753548 0.2761772176 0.7427
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.337795 GB ] [ VIRT MEM : 8.628227 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25.608850 s ] [ CPU TIME: 1347.357170 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 42
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.337795 GB ] [ VIRT MEM : 8.628227 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25.609132 s ] [ CPU TIME: 1347.377756 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 42
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 42
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1807807140052319E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
41 -154.3170699630 0.00 1.6232020416 0.3714705297 0.6659
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 59
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.132176 0.6624411
|
||
|
|
# Total weight 1.172589 0.6624411
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.338478 GB ] [ VIRT MEM : 8.628227 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.297442 s ] [ CPU TIME: 1381.549288 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 42
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.338478 GB ] [ VIRT MEM : 8.628227 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.297718 s ] [ CPU TIME: 1381.566255 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 42
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6293974 1.588821
|
||
|
|
# Total weight 0.6518638 1.588821
|
||
|
|
* Correlation ratio 0.1114196196146497
|
||
|
|
|
||
|
|
Summary at N_det = 42
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.66399467 -153.60193931
|
||
|
|
# Excit. (au) 0.00000000 0.06205536
|
||
|
|
# Excit. (eV) 0.00000000 1.68861308
|
||
|
|
# PT2 -0.60762249 0.00000000 -0.71513066 0.00000000
|
||
|
|
# rPT2 -0.47612705 0.00000000 -0.52143348 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.27161716 0.00000000 -154.31706996 0.00000000
|
||
|
|
# E+rPT2 -154.14012172 0.00000000 -154.12337279 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 -0.04545280 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 -1.23683418 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 42
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 21
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -8.076596164954053E-019
|
||
|
|
E = -153.663994668911
|
||
|
|
Variance = 1.51527535479330
|
||
|
|
PT norm = 0.525525658324856
|
||
|
|
PT2 = -0.607622493606010
|
||
|
|
rPT2 = -0.476127049790797
|
||
|
|
E+PT2 = -154.271617162517 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.140121718702 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.514354810445702E-019
|
||
|
|
E = -153.601939306435
|
||
|
|
Variance = 1.62320204162568
|
||
|
|
PT norm = 0.609483822318343
|
||
|
|
PT2 = -0.715130656601099
|
||
|
|
rPT2 = -0.521433484082469
|
||
|
|
E+PT2 = -154.317069963036 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.123372790517 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 6.205536247657051E-002 1.68861308207010
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = -4.545280051851830E-002 -1.23683418336765
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.674892818488161E-002 0.455761728155596
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.638311167235
|
||
|
|
Vee = 149.778535051420
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.745961839859
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.209540666313
|
||
|
|
Vee = 149.592203676082
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.565578076751
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4908 -154.22177025
|
||
|
|
-0.5033 -154.24683357
|
||
|
|
-0.4847 -154.04253615
|
||
|
|
-0.5071 -154.46460985
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.5311 -154.28818448 -0.06641423 -1.80722385
|
||
|
|
-0.5354 -154.23724722 0.00958635 0.26085785
|
||
|
|
-0.1334 -152.90023145 1.14230470 31.08370615
|
||
|
|
0.0000 10.08248072 164.54709057 4477.55614769
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.340481 GB ] [ VIRT MEM : 8.637199 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.345665 s ] [ CPU TIME: 1384.726775 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6814487773823
|
||
|
|
* S^2 of state 1 0.8982921715045025E-18
|
||
|
|
* Energy of state 2 -153.6464219121819
|
||
|
|
* S^2 of state 2 -0.1106083928841322E-17
|
||
|
|
* Saved determinants 96
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 51
|
||
|
|
* Number of unique alpha determinants 51
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6293974 1.588821
|
||
|
|
# Total weight 0.6391162 1.588821
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.340721 GB ] [ VIRT MEM : 8.637383 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.393325 s ] [ CPU TIME: 1388.019147 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 96
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.340721 GB ] [ VIRT MEM : 8.637383 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.393606 s ] [ CPU TIME: 1388.040408 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 96
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6814487773823
|
||
|
|
* PT2 Energy denominator -153.6464219121819
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.340721 GB ] [ VIRT MEM : 8.637383 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.398459 s ] [ CPU TIME: 1388.388082 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 96
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.340721 GB ] [ VIRT MEM : 8.637383 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 26.398735 s ] [ CPU TIME: 1388.408570 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 96
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 96
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1867142289876938E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
76 -154.2438645061 0.708E-02 1.4591169870 0.2433726628 1.0129
|
||
|
|
92 -154.2570398156 0.00 1.4778851288 0.2505691823 1.0270
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.345634 GB ] [ VIRT MEM : 8.640179 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.443843 s ] [ CPU TIME: 1453.506914 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 96
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.345634 GB ] [ VIRT MEM : 8.640179 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.444144 s ] [ CPU TIME: 1453.528090 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 96
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 96
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1867142289876938E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
87 -154.2627461678 0.709E-02 1.5229637700 0.2829088728 1.0121
|
||
|
|
93 -154.2709222819 0.00 1.5355632815 0.2876095457 1.0123
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 135
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6293974 1.588821
|
||
|
|
# Total weight 0.6391162 1.588821
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.345970 GB ] [ VIRT MEM : 8.640179 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.477286 s ] [ CPU TIME: 1517.691142 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 96
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.345970 GB ] [ VIRT MEM : 8.640179 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.477557 s ] [ CPU TIME: 1517.708922 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 96
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6414048 1.559078
|
||
|
|
# Total weight 0.6513090 1.559078
|
||
|
|
* Correlation ratio 0.1435675523676608
|
||
|
|
|
||
|
|
Summary at N_det = 96
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.68144878 -153.64642191
|
||
|
|
# Excit. (au) 0.00000000 0.03502687
|
||
|
|
# Excit. (eV) 0.00000000 0.95312992
|
||
|
|
# PT2 -0.57559104 0.00000000 -0.62450037 0.00000000
|
||
|
|
# rPT2 -0.46026325 0.00000000 -0.48500756 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25703982 0.00000000 -154.27092228 0.00000000
|
||
|
|
# E+rPT2 -154.14171203 0.00000000 -154.13142948 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 -0.01388247 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 -0.37776130 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 96
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 36
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 8.982921715045025E-019
|
||
|
|
E = -153.681448777382
|
||
|
|
Variance = 1.47788512878743
|
||
|
|
PT norm = 0.500568858723276
|
||
|
|
PT2 = -0.575591038204436
|
||
|
|
rPT2 = -0.460263251597967
|
||
|
|
E+PT2 = -154.257039815587 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.141712028980 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = -1.106083928841322E-018
|
||
|
|
E = -153.646421912182
|
||
|
|
Variance = 1.53556328154929
|
||
|
|
PT norm = 0.536292406920495
|
||
|
|
PT2 = -0.624500369713889
|
||
|
|
rPT2 = -0.485007564435540
|
||
|
|
E+PT2 = -154.270922281896 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.131429476617 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 3.502686520045017E-002 0.953129922071078
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = -1.388246630900281E-002 -0.377761297093870
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.028255236289510E-002 0.279802610831757
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.586845114792
|
||
|
|
Vee = 149.726655919874
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.728920810491
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.240616340894
|
||
|
|
Vee = 149.536185088751
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.608189732916
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4761 -154.18785239
|
||
|
|
-0.4908 -154.20359168
|
||
|
|
-0.5033 -154.22340030
|
||
|
|
-0.4847 -154.24549800
|
||
|
|
-0.5071 -154.45258614
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.5214 -154.23870347 -0.05085108 -1.38372878
|
||
|
|
-0.5311 -154.24581306 -0.04222138 -1.14890281
|
||
|
|
-0.5354 -154.24068155 -0.01728125 -0.47024687
|
||
|
|
-0.1334 -152.90464456 1.34085344 36.48649482
|
||
|
|
0.0000 10.01868372 164.47126986 4475.49296035
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.361858 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.541782 s ] [ CPU TIME: 1521.944285 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7070676489586
|
||
|
|
* S^2 of state 1 -0.1566065214621707E-17
|
||
|
|
* Energy of state 2 -153.6798214900857
|
||
|
|
* S^2 of state 2 0.3271674788489296E-18
|
||
|
|
* Saved determinants 203
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 98
|
||
|
|
* Number of unique alpha determinants 98
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6414048 1.559078
|
||
|
|
# Total weight 0.6552709 1.559078
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.361923 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.643672 s ] [ CPU TIME: 1528.930429 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 203
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.361923 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.643984 s ] [ CPU TIME: 1528.952338 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 203
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7070676489586
|
||
|
|
* PT2 Energy denominator -153.6798214900857
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.361923 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.648559 s ] [ CPU TIME: 1529.267092 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 203
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.361923 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.648868 s ] [ CPU TIME: 1529.288018 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 203
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 203
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1984734762459993E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1715716613 0.679E-01 1.3415802779 0.1805825384 1.3900
|
||
|
|
197 -154.2359810647 0.00 1.4153178950 0.2193547481 1.7260
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.362190 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.399344 s ] [ CPU TIME: 1650.093420 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 203
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.362190 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.399642 s ] [ CPU TIME: 1650.114734 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 203
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 203
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1984734762459993E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1667106807 0.104 1.4123518433 0.1948533967 1.3763
|
||
|
|
199 -154.2513166792 0.00 1.4678349268 0.2484275140 1.7046
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 287
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6414048 1.559078
|
||
|
|
# Total weight 0.6552709 1.559078
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.362190 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 32.123623 s ] [ CPU TIME: 1769.477962 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 203
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.362190 GB ] [ VIRT MEM : 8.663754 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 32.123923 s ] [ CPU TIME: 1769.498600 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 203
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6742951 1.483030
|
||
|
|
# Total weight 0.6888722 1.483030
|
||
|
|
* Correlation ratio 0.1915511687137166
|
||
|
|
|
||
|
|
Summary at N_det = 203
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.70706765 -153.67982149
|
||
|
|
# Excit. (au) 0.00000000 0.02724616
|
||
|
|
# Excit. (eV) 0.00000000 0.74140604
|
||
|
|
# PT2 -0.52891342 0.00000000 -0.57149519 0.00000000
|
||
|
|
# rPT2 -0.43376500 0.00000000 -0.45777202 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.23598106 0.00000000 -154.25131668 0.00000000
|
||
|
|
# E+rPT2 -154.14083265 0.00000000 -154.13759351 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 -0.01533561 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 -0.41730349 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 203
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 69
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -1.566065214621707E-018
|
||
|
|
E = -153.707067648959
|
||
|
|
Variance = 1.41531789501466
|
||
|
|
PT norm = 0.468353230044190
|
||
|
|
PT2 = -0.528913415717169
|
||
|
|
rPT2 = -0.433765002797122
|
||
|
|
E+PT2 = -154.235981064676 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.140832651756 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 3.271674788489296E-019
|
||
|
|
E = -153.679821490086
|
||
|
|
Variance = 1.46783492678554
|
||
|
|
PT norm = 0.498425033488038
|
||
|
|
PT2 = -0.571495189152445
|
||
|
|
rPT2 = -0.457772023397578
|
||
|
|
E+PT2 = -154.251316679238 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.137593513483 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 2.724615887296977E-002 0.741406036044474
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = -1.533561456230648E-002 -0.417303490593140
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 3.239138272505215E-003 8.814147630918061E-002
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.323560459339
|
||
|
|
Vee = 149.480547430081
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.686125773255
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.564736931119
|
||
|
|
Vee = 149.720692298518
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.714403535470
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4603 -154.12643762
|
||
|
|
-0.4761 -154.14621366
|
||
|
|
-0.4908 -154.16472686
|
||
|
|
-0.5033 -154.18368336
|
||
|
|
-0.4847 -154.23562287
|
||
|
|
-0.5071 -154.34328947
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.4850 -154.24119798 -0.11476035 -3.12278953
|
||
|
|
-0.5214 -154.23976537 -0.09355171 -2.54567269
|
||
|
|
-0.5311 -154.24366351 -0.07893666 -2.14797663
|
||
|
|
-0.5354 -154.24092482 -0.05724146 -1.55762013
|
||
|
|
-0.1334 -152.92298739 1.31263548 35.71864479
|
||
|
|
0.0000 9.49731310 163.84060257 4458.33162251
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.496346 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 32.385363 s ] [ CPU TIME: 1787.951493 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7578181372877
|
||
|
|
* S^2 of state 1 -0.3459251419547692E-18
|
||
|
|
* Energy of state 2 -153.7068298995191
|
||
|
|
* S^2 of state 2 0.8196039234965987E-18
|
||
|
|
* Saved determinants 487
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 209
|
||
|
|
* Number of unique alpha determinants 209
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6742951 1.483030
|
||
|
|
# Total weight 0.6770554 1.483030
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.496346 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 32.448201 s ] [ CPU TIME: 1792.079237 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 487
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.496346 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 32.448485 s ] [ CPU TIME: 1792.100534 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 487
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7578181372877
|
||
|
|
* PT2 Energy denominator -153.7068298995191
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.496346 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 32.453237 s ] [ CPU TIME: 1792.436335 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 487
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.496346 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 32.453560 s ] [ CPU TIME: 1792.459972 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 487
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 487
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2296813014894724E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1497173360 0.596E-01 1.1821750209 0.1443766381 1.6163
|
||
|
|
316 -154.2123239715 0.374E-02 1.2938796958 0.1762492665 2.6169
|
||
|
|
473 -154.2140551246 0.314E-02 1.2981758558 0.1769512625 3.6471
|
||
|
|
480 -154.2149383890 0.00 1.2957394146 0.1777841789 3.6617
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.497631 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 36.186719 s ] [ CPU TIME: 2049.841417 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 487
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.497631 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 36.187029 s ] [ CPU TIME: 2049.864301 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 487
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 487
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2296813014894724E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1358037263 0.106 1.2978954776 0.1645948123 1.3953
|
||
|
|
274 -154.2302761486 0.323E-02 1.4060241257 0.2163950389 2.4178
|
||
|
|
438 -154.2309774903 0.253E-02 1.4113816025 0.2161988183 3.4263
|
||
|
|
481 -154.2313797322 0.00 1.4065440189 0.2169711597 3.6590
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 688
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6742951 1.483030
|
||
|
|
# Total weight 0.6770554 1.483030
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.497643 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.940054 s ] [ CPU TIME: 2310.204967 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 487
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.497643 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.940336 s ] [ CPU TIME: 2310.223895 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 487
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6557642 1.524938
|
||
|
|
# Total weight 0.6584487 1.524938
|
||
|
|
* Correlation ratio 0.2834431284198864
|
||
|
|
|
||
|
|
Summary at N_det = 487
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.75781814 -153.70682990
|
||
|
|
# Excit. (au) 0.00000000 0.05098824
|
||
|
|
# Excit. (eV) 0.00000000 1.38746116
|
||
|
|
# PT2 -0.45712025 0.00000000 -0.52454983 0.00000000
|
||
|
|
# rPT2 -0.38811886 0.00000000 -0.43102898 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.21493839 0.00000000 -154.23137973 0.00000000
|
||
|
|
# E+rPT2 -154.14593700 0.00000000 -154.13785888 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 -0.01644134 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 -0.44739191 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 487
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 140
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -3.459251419547692E-019
|
||
|
|
E = -153.757818137288
|
||
|
|
Variance = 1.29573941458304
|
||
|
|
PT norm = 0.421644612096791
|
||
|
|
PT2 = -0.457120251746138
|
||
|
|
rPT2 = -0.388118859067278
|
||
|
|
E+PT2 = -154.214938389034 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.145936996355 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 8.196039234965987E-019
|
||
|
|
E = -153.706829899519
|
||
|
|
Variance = 1.40654401892590
|
||
|
|
PT norm = 0.465801631275916
|
||
|
|
PT2 = -0.524549832728929
|
||
|
|
rPT2 = -0.431028975952510
|
||
|
|
E+PT2 = -154.231379732248 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.137858875472 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 5.098823776862105E-002 1.38746116196327
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = -1.644134321417035E-002 -0.447391911516667
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 8.078120883396878E-003 0.219816951474546
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.594057341189
|
||
|
|
Vee = 149.615801366489
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.770618230368
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.286479635252
|
||
|
|
Vee = 149.457232624240
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.672597504448
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4338 -154.18933809
|
||
|
|
-0.4603 -154.17034576
|
||
|
|
-0.4761 -154.16888847
|
||
|
|
-0.4908 -154.17263779
|
||
|
|
-0.5033 -154.18007739
|
||
|
|
-0.4847 -154.21588399
|
||
|
|
-0.5071 -154.26784130
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.4578 -154.14213583 0.04720226 1.28443942
|
||
|
|
-0.4850 -154.19032282 -0.01997706 -0.54360376
|
||
|
|
-0.5214 -154.21267434 -0.04378587 -1.19147478
|
||
|
|
-0.5311 -154.22018617 -0.04754838 -1.29385777
|
||
|
|
-0.5354 -154.22062384 -0.04054646 -1.10332577
|
||
|
|
-0.1334 -152.95884654 1.25703745 34.20574471
|
||
|
|
0.0000 8.20202859 162.46986989 4421.03207185
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 413
|
||
|
|
* Number of unique beta determinants 413
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.498951 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.990424 s ] [ CPU TIME: 2313.547024 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.498951 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.991336 s ] [ CPU TIME: 2313.610310 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.498951 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.992022 s ] [ CPU TIME: 2313.657297 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.498951 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 39.992308 s ] [ CPU TIME: 2313.677498 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1167
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.2892322838306427E-02
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.7578211528 0.000002 0.865E-03 -153.7068354402 0.000004 0.606E-01
|
||
|
|
2 -153.8068395622 0.000044 0.887E-02 -153.7580120574 0.000000 0.131E-03
|
||
|
|
3 -153.8102987362 0.000006 0.348E-03 -153.7580522289 0.000000 0.692E-05
|
||
|
|
4 -153.8106817062 0.000001 0.178E-04 -153.7580574836 0.000000 0.564E-06
|
||
|
|
5 -153.8107000355 0.000000 0.581E-06 -153.7580578414 0.000000 0.188E-07
|
||
|
|
6 -153.8107008651 0.000000 0.186E-07 -153.7580578621 0.000000 0.536E-09
|
||
|
|
7 -153.8107008902 0.000000 0.563E-09 -153.7580578628 0.000000 0.188E-10
|
||
|
|
8 -153.8107008909 0.000000 0.186E-10 -153.7580578628 0.000000 0.721E-12
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.500648 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 40.068700 s ] [ CPU TIME: 2318.964340 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.500648 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 40.069019 s ] [ CPU TIME: 2318.987511 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.8107008909438
|
||
|
|
* S^2 of state 1 0.2604316201739520E-10
|
||
|
|
* Energy of state 2 -153.7580578627827
|
||
|
|
* S^2 of state 2 0.1245290098807962E-11
|
||
|
|
* Saved determinants 1167
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6557642 1.524938
|
||
|
|
# Total weight 0.6679883 1.524938
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.500786 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 40.143369 s ] [ CPU TIME: 2323.483447 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1167
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.500786 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 40.143646 s ] [ CPU TIME: 2323.504058 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1167
|
||
|
|
* Number of comb teeth 85
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.8107008909438
|
||
|
|
* PT2 Energy denominator -153.7580578627827
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.500786 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 40.150230 s ] [ CPU TIME: 2323.975154 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1166
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.500786 GB ] [ VIRT MEM : 8.793518 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 40.150549 s ] [ CPU TIME: 2323.998509 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1166
|
||
|
|
* Number of comb teeth 45
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 1166
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3044196523725987E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1936472350 0.181E-03 1.1722585746 0.1366625511 2.8499
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.498966 GB ] [ VIRT MEM : 8.789970 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 43.486896 s ] [ CPU TIME: 2554.369444 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1157
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.498966 GB ] [ VIRT MEM : 8.789970 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 43.487183 s ] [ CPU TIME: 2554.388944 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1157
|
||
|
|
* Number of comb teeth 24
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 1157
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3044089447706938E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2129489782 0.299E-03 1.2916966092 0.1764610039 2.7545
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 1650
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6557642 1.524938
|
||
|
|
# Total weight 0.6679883 1.524938
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.499210 GB ] [ VIRT MEM : 8.789970 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.101068 s ] [ CPU TIME: 2789.187149 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1167
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.499210 GB ] [ VIRT MEM : 8.789970 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.101352 s ] [ CPU TIME: 2789.205570 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1167
|
||
|
|
* Number of comb teeth 85
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.5535094 1.806654
|
||
|
|
# Total weight 0.5638273 1.806654
|
||
|
|
* Correlation ratio 0.3799646057306273
|
||
|
|
|
||
|
|
Summary at N_det = 1167
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.81070089 -153.75805786
|
||
|
|
# Excit. (au) 0.00000000 0.05264303
|
||
|
|
# Excit. (eV) 0.00000000 1.43249032
|
||
|
|
# PT2 -0.38284193 0.00010355 -0.45454801 0.00001865
|
||
|
|
# rPT2 -0.33682167 0.00009111 -0.38640433 0.00001585
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19354282 0.00010355 -154.21260587 0.00001865
|
||
|
|
# E+rPT2 -154.14752256 0.00009111 -154.14446219 0.00001585
|
||
|
|
# Excit. (au) 0.00000000 0.00014645 -0.01906305 0.00010522
|
||
|
|
# Excit. (eV) 0.00000000 0.00398505 -0.51873223 0.00286319
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 1167
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 295
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.604316201739520E-011
|
||
|
|
E = -153.810700890944
|
||
|
|
Variance = 1.17195997279791
|
||
|
|
PT norm = 0.369636231310479
|
||
|
|
PT2 = -0.382841929003981
|
||
|
|
rPT2 = -0.336821666869262
|
||
|
|
E+PT2 = -154.193542819948 +/- 1.035541974775598E-004
|
||
|
|
E+rPT2 = -154.147522557813 +/- 9.110626282874494E-005
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.245290098807962E-012
|
||
|
|
E = -153.758057862783
|
||
|
|
Variance = 1.29066822949560
|
||
|
|
PT norm = 0.419944410199488
|
||
|
|
PT2 = -0.454548007662650
|
||
|
|
rPT2 = -0.386404326577436
|
||
|
|
E+PT2 = -154.212605870445 +/- 1.864983731547797E-005
|
||
|
|
E+rPT2 = -154.144462189360 +/- 1.585394217372598E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 5.264302816118516E-002 1.43249031969356
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = -1.906305049748391E-002 -0.518732228280319
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 3.060368453020601E-003 8.327689984368974E-002
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.347694008298
|
||
|
|
Vee = 149.331672362826
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.755501147483
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.581002980808
|
||
|
|
Vee = 149.606904867794
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.766220643186
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3881 -154.15793349
|
||
|
|
-0.4338 -154.17111529
|
||
|
|
-0.4603 -154.16651970
|
||
|
|
-0.4761 -154.16636683
|
||
|
|
-0.4908 -154.16857964
|
||
|
|
-0.5033 -154.17291583
|
||
|
|
-0.4847 -154.19598767
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.4310 -154.20164021 -0.04370672 -1.18932093
|
||
|
|
-0.4578 -154.18313118 -0.01201589 -0.32696910
|
||
|
|
-0.4850 -154.19169406 -0.02517436 -0.68502950
|
||
|
|
-0.5214 -154.20342315 -0.03705632 -1.00835424
|
||
|
|
-0.5311 -154.20938612 -0.04080648 -1.11040118
|
||
|
|
-0.5354 -154.21065485 -0.03773902 -1.02693142
|
||
|
|
-0.1334 -153.04165975 1.15432792 31.41087489
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 787
|
||
|
|
* Number of unique beta determinants 787
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.499474 GB ] [ VIRT MEM : 8.789970 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.155956 s ] [ CPU TIME: 2792.732865 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 2793
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.6153583526611328E-02
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.8107016989 0.000001 0.174E-02 -153.7581616979 0.000076 0.692E-01
|
||
|
|
2 -153.8805688307 0.000029 0.986E-02 -153.8128786230 0.000001 0.730E-04
|
||
|
|
3 -153.8853521960 0.000004 0.383E-03 -153.8129324237 0.000000 0.493E-05
|
||
|
|
4 -153.8858264335 0.000000 0.235E-04 -153.8129352314 0.000000 0.264E-06
|
||
|
|
5 -153.8858559952 0.000000 0.158E-05 -153.8129354648 0.000000 0.648E-08
|
||
|
|
6 -153.8858580430 0.000000 0.798E-07 -153.8129354739 0.000000 0.272E-09
|
||
|
|
7 -153.8858581563 0.000000 0.235E-08 -153.8129354743 0.000000 0.984E-11
|
||
|
|
8 -153.8858581600 0.000000 0.659E-10 -153.8129354743 0.000000 0.480E-12
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.485874 GB ] [ VIRT MEM : 8.774742 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.335745 s ] [ CPU TIME: 2805.267911 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.485874 GB ] [ VIRT MEM : 8.774742 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.336084 s ] [ CPU TIME: 2805.291036 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.8858581599836
|
||
|
|
* S^2 of state 1 0.3470208692402776E-10
|
||
|
|
* Energy of state 2 -153.8129354742894
|
||
|
|
* S^2 of state 2 0.8902305023094911E-12
|
||
|
|
* Saved determinants 2793
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.5535094 1.806654
|
||
|
|
# Total weight 0.5567064 1.806654
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.485142 GB ] [ VIRT MEM : 8.773487 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.462969 s ] [ CPU TIME: 2812.109932 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2791
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.485142 GB ] [ VIRT MEM : 8.773487 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.463260 s ] [ CPU TIME: 2812.131283 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2791
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.8858581599836
|
||
|
|
* PT2 Energy denominator -153.8129354742894
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.485767 GB ] [ VIRT MEM : 8.773487 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.469296 s ] [ CPU TIME: 2812.557767 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2779
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.485767 GB ] [ VIRT MEM : 8.773487 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 47.469585 s ] [ CPU TIME: 2812.578744 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2779
|
||
|
|
* Number of comb teeth 73
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 2779
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.4831020284444094E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1818661157 0.105E-02 1.0020807879 0.0942757099 5.0913
|
||
|
|
12 -154.1817740270 0.224E-03 1.0014240450 0.0942751808 6.2089
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.425304 GB ] [ VIRT MEM : 8.709530 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54.391440 s ] [ CPU TIME: 3300.476751 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2784
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.425304 GB ] [ VIRT MEM : 8.709530 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54.391726 s ] [ CPU TIME: 3300.497937 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2784
|
||
|
|
* Number of comb teeth 48
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 2784
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.4830970495939255E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1919242317 0.277E-03 1.1662602292 0.1342115140 4.8733
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 3949
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.5535094 1.806654
|
||
|
|
# Total weight 0.5567064 1.806654
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.421898 GB ] [ VIRT MEM : 8.705982 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59.882462 s ] [ CPU TIME: 3678.708518 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2791
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.421898 GB ] [ VIRT MEM : 8.705982 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59.882754 s ] [ CPU TIME: 3678.727775 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2791
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.4045346 2.433258
|
||
|
|
# Total weight 0.4068712 2.433258
|
||
|
|
* Correlation ratio 0.5099791458427201
|
||
|
|
|
||
|
|
Summary at N_det = 2793
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.88585816 -153.81293547
|
||
|
|
# Excit. (au) 0.00000000 0.07292269
|
||
|
|
# Excit. (eV) 0.00000000 1.98432812
|
||
|
|
# PT2 -0.29606123 0.00020308 -0.37911999 0.00003496
|
||
|
|
# rPT2 -0.27054614 0.00018557 -0.33423776 0.00003082
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18191939 0.00020308 -154.19205546 0.00003496
|
||
|
|
# E+rPT2 -154.15640430 0.00018557 -154.14717323 0.00003082
|
||
|
|
# Excit. (au) 0.00000000 0.00028719 -0.01013608 0.00020606
|
||
|
|
# Excit. (eV) 0.00000000 0.00781488 -0.27581676 0.00560723
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 2793
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 647
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.470208692402776E-011
|
||
|
|
E = -153.885858159984
|
||
|
|
Variance = 1.00206137253104
|
||
|
|
PT norm = 0.307098602147510
|
||
|
|
PT2 = -0.296061226726705
|
||
|
|
rPT2 = -0.270546141479676
|
||
|
|
E+PT2 = -154.181919386710 +/- 2.030750904949165E-004
|
||
|
|
E+rPT2 = -154.156404301463 +/- 1.855737165297636E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 8.902305023094911E-013
|
||
|
|
E = -153.812935474289
|
||
|
|
Variance = 1.16619974914315
|
||
|
|
PT norm = 0.366445561619307
|
||
|
|
PT2 = -0.379119987598840
|
||
|
|
rPT2 = -0.334237756342011
|
||
|
|
E+PT2 = -154.192055461888 +/- 3.495605529807427E-005
|
||
|
|
E+rPT2 = -154.147173230631 +/- 3.081777240866153E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 7.292268569423754E-002 1.98432812457533
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = -1.013607517789672E-002 -0.275816762051864
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 9.231070831901889E-003 0.251190329830891
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.612131374206
|
||
|
|
Vee = 149.436407154446
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.840046452732
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.391850206803
|
||
|
|
Vee = 149.360846102008
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.768249023461
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3368 -154.19266085
|
||
|
|
-0.3881 -154.18020759
|
||
|
|
-0.4338 -154.17993253
|
||
|
|
-0.4603 -154.17613260
|
||
|
|
-0.4761 -154.17496667
|
||
|
|
-0.4908 -154.17538713
|
||
|
|
-0.5033 -154.17726648
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.3864 -154.16454321 0.02811763 0.76512007
|
||
|
|
-0.4310 -154.17963231 0.00057528 0.01565408
|
||
|
|
-0.4578 -154.17632258 0.00360996 0.09823195
|
||
|
|
-0.4850 -154.18198066 -0.00584806 -0.15913379
|
||
|
|
-0.5214 -154.19066622 -0.01569956 -0.42720688
|
||
|
|
-0.5311 -154.19586363 -0.02047650 -0.55719419
|
||
|
|
-0.5354 -154.19771721 -0.02045074 -0.55649313
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 1552
|
||
|
|
* Number of unique beta determinants 1552
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.415375 GB ] [ VIRT MEM : 8.698887 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59.939760 s ] [ CPU TIME: 3682.533053 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 6602
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1346502080559731E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.8858583363 0.000000 0.154E-02 -153.8130456073 0.000077 0.640E-01
|
||
|
|
2 -153.9442703540 0.000014 0.771E-02 -153.8883769907 0.000001 0.709E-04
|
||
|
|
3 -153.9487592857 0.000004 0.363E-03 -153.8884485522 0.000000 0.471E-05
|
||
|
|
4 -153.9492482043 0.000001 0.177E-04 -153.8884541431 0.000000 0.687E-06
|
||
|
|
5 -153.9492773794 0.000000 0.104E-05 -153.8884545789 0.000000 0.667E-07
|
||
|
|
6 -153.9492790377 0.000000 0.452E-07 -153.8884546347 0.000000 0.260E-08
|
||
|
|
7 -153.9492791157 0.000000 0.190E-08 -153.8884546383 0.000000 0.122E-09
|
||
|
|
8 -153.9492791191 0.000000 0.924E-10 -153.8884546385 0.000000 0.793E-11
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.423481 GB ] [ VIRT MEM : 8.706284 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60.025067 s ] [ CPU TIME: 3688.652970 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.420918 GB ] [ VIRT MEM : 8.701843 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60.025765 s ] [ CPU TIME: 3688.703957 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.9492791191162
|
||
|
|
* S^2 of state 1 0.7907904857708424E-10
|
||
|
|
* Energy of state 2 -153.8884546384887
|
||
|
|
* S^2 of state 2 0.1798348465247489E-10
|
||
|
|
* Saved determinants 6602
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.4045346 2.433258
|
||
|
|
# Total weight 0.4116765 2.433258
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.420918 GB ] [ VIRT MEM : 8.701843 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60.261738 s ] [ CPU TIME: 3700.237354 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6599
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.420918 GB ] [ VIRT MEM : 8.701843 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60.262049 s ] [ CPU TIME: 3700.259926 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6599
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.9492791191162
|
||
|
|
* PT2 Energy denominator -153.8884546384887
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.421371 GB ] [ VIRT MEM : 8.701355 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60.270695 s ] [ CPU TIME: 3700.880327 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6580
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.421371 GB ] [ VIRT MEM : 8.701355 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 60.271009 s ] [ CPU TIME: 3700.902956 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6580
|
||
|
|
* Number of comb teeth 91
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 6580
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.9016750231385232E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1767615048 0.664E-03 0.8525278087 0.0647979232 11.0344
|
||
|
|
23 -154.1761885442 0.107E-03 0.8495598846 0.0646923369 12.1981
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.520363 GB ] [ VIRT MEM : 8.786598 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 73.283364 s ] [ CPU TIME: 4618.746570 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6562
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.520363 GB ] [ VIRT MEM : 8.786598 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 73.283669 s ] [ CPU TIME: 4618.769222 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6562
|
||
|
|
* Number of comb teeth 75
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 6562
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.9016613565385341E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1806009066 0.199E-03 0.9936030590 0.0922668681 10.7689
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 9336
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.4045346 2.433258
|
||
|
|
# Total weight 0.4116765 2.433258
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.522099 GB ] [ VIRT MEM : 8.786598 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 85.030314 s ] [ CPU TIME: 5445.987978 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6599
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.522099 GB ] [ VIRT MEM : 8.786598 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 85.030605 s ] [ CPU TIME: 5446.009448 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6599
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3165905 2.959916
|
||
|
|
# Total weight 0.3221797 2.959916
|
||
|
|
* Correlation ratio 0.6182106764093708
|
||
|
|
|
||
|
|
Summary at N_det = 6602
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.94927912 -153.88845464
|
||
|
|
# Excit. (au) 0.00000000 0.06082448
|
||
|
|
# Excit. (eV) 0.00000000 1.65511907
|
||
|
|
# PT2 -0.22683321 0.00010448 -0.29241235 0.00003044
|
||
|
|
# rPT2 -0.21305372 0.00009813 -0.26769891 0.00002787
|
||
|
|
#
|
||
|
|
# E+PT2 -154.17611233 0.00010448 -154.18086699 0.00003044
|
||
|
|
# E+rPT2 -154.16233284 0.00009813 -154.15615354 0.00002787
|
||
|
|
# Excit. (au) 0.00000000 0.00014776 -0.00475466 0.00010883
|
||
|
|
# Excit. (eV) 0.00000000 0.00402074 -0.12938083 0.00296129
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 6602
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 1443
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 7.907904857708424E-011
|
||
|
|
E = -153.949279119116
|
||
|
|
Variance = 0.849209699467938
|
||
|
|
PT norm = 0.254314988334882
|
||
|
|
PT2 = -0.226833211341871
|
||
|
|
rPT2 = -0.213053724517729
|
||
|
|
E+PT2 = -154.176112330458 +/- 1.044817754294515E-004
|
||
|
|
E+rPT2 = -154.162332843634 +/- 9.813479810908333E-005
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.798348465247489E-011
|
||
|
|
E = -153.888454638489
|
||
|
|
Variance = 0.994902339189139
|
||
|
|
PT norm = 0.303838861026725
|
||
|
|
PT2 = -0.292412347998958
|
||
|
|
rPT2 = -0.267698906074140
|
||
|
|
E+PT2 = -154.180866986488 +/- 3.043902663830587E-005
|
||
|
|
E+rPT2 = -154.156153544563 +/- 2.786645019883065E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 6.082448062750245E-002 1.65511906785652
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = -4.754656029584470E-003 -0.129380831114010
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 6.179299071078503E-003 0.168147357988383
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.410714441904
|
||
|
|
Vee = 149.185110479507
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.826505236236
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.601284823426
|
||
|
|
Vee = 149.427010869091
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.835999708802
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2705 -154.18430266
|
||
|
|
-0.3368 -154.18824351
|
||
|
|
-0.3881 -154.18297392
|
||
|
|
-0.4338 -154.18223380
|
||
|
|
-0.4603 -154.17968003
|
||
|
|
-0.4761 -154.17865124
|
||
|
|
-0.4908 -154.17864920
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.3342 -154.19228312 -0.00798045 -0.21715931
|
||
|
|
-0.3864 -154.18225140 0.00599211 0.16305369
|
||
|
|
-0.4310 -154.18419160 -0.00121768 -0.03313471
|
||
|
|
-0.4578 -154.18177925 0.00045455 0.01236891
|
||
|
|
-0.4850 -154.18395293 -0.00427289 -0.11627140
|
||
|
|
-0.5214 -154.18849781 -0.00984657 -0.26793892
|
||
|
|
-0.5311 -154.19178522 -0.01313603 -0.35744960
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 3065
|
||
|
|
* Number of unique beta determinants 3065
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.522297 GB ] [ VIRT MEM : 8.786598 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 85.335871 s ] [ CPU TIME: 5467.491465 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 14863
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.2889042347669601E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.9490476986 0.000017 0.987E-03 -153.8884627591 0.000005 0.475E-01
|
||
|
|
2 -154.0092269947 0.000007 0.425E-02 -153.9507690652 0.000000 0.805E-04
|
||
|
|
3 -154.0123036431 0.000001 0.300E-03 -153.9508319621 0.000000 0.988E-05
|
||
|
|
4 -154.0127013691 0.000000 0.103E-04 -153.9508427137 0.000000 0.132E-05
|
||
|
|
5 -154.0127219214 0.000000 0.622E-06 -153.9508440318 0.000000 0.785E-07
|
||
|
|
6 -154.0127230647 0.000000 0.353E-07 -153.9508441443 0.000000 0.422E-08
|
||
|
|
7 -154.0127231352 0.000000 0.207E-08 -153.9508441511 0.000000 0.271E-09
|
||
|
|
8 -154.0127231392 0.000000 0.113E-09 -153.9508441515 0.000000 0.140E-10
|
||
|
|
9 -154.0127231394 0.000000 0.536E-11 -153.9508441515 0.000000 0.739E-12
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.546093 GB ] [ VIRT MEM : 8.804287 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 85.718037 s ] [ CPU TIME: 5494.524819 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.539520 GB ] [ VIRT MEM : 8.794308 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 85.719344 s ] [ CPU TIME: 5494.617892 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0127231393893
|
||
|
|
* S^2 of state 1 0.3691723571035354E-11
|
||
|
|
* Energy of state 2 -153.9508441515342
|
||
|
|
* S^2 of state 2 0.1085881295400624E-11
|
||
|
|
* Saved determinants 14863
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3165905 2.959916
|
||
|
|
# Total weight 0.3171744 2.959916
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.536583 GB ] [ VIRT MEM : 8.789051 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 86.140759 s ] [ CPU TIME: 5514.665417 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 14854
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.536583 GB ] [ VIRT MEM : 8.789051 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 86.141110 s ] [ CPU TIME: 5514.690604 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 14854
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* PT2 Energy denominator -154.0127231393893
|
||
|
|
* PT2 Energy denominator -153.9508441515342
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.540073 GB ] [ VIRT MEM : 8.795475 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 86.155995 s ] [ CPU TIME: 5515.744521 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 14807
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.540073 GB ] [ VIRT MEM : 8.795475 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 86.156307 s ] [ CPU TIME: 5515.767346 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 14807
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 15120
|
||
|
|
* Number of fragmented tasks 313
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1809846941009164
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1759821399 0.482E-03 0.6686243822 0.0424312106 10.9992
|
||
|
|
10 -154.1762934035 0.364E-03 0.6712521797 0.0424484828 12.0765
|
||
|
|
14 -154.1763617445 0.339E-03 0.6720797502 0.0424388116 15.4625
|
||
|
|
20 -154.1761642487 0.255E-03 0.6708832323 0.0424118017 17.9369
|
||
|
|
27 -154.1761712371 0.229E-03 0.6710527968 0.0424068121 20.6131
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.779583 GB ] [ VIRT MEM : 8.988495 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 107.465687 s ] [ CPU TIME: 7028.956737 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 14771
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.779583 GB ] [ VIRT MEM : 8.988495 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 107.466025 s ] [ CPU TIME: 7028.981445 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 14771
|
||
|
|
* Number of comb teeth 92
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 15041
|
||
|
|
* Number of fragmented tasks 270
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1809826760366559
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1751442051 0.393E-03 0.8441492729 0.0634770083 11.1312
|
||
|
|
19 -154.1756082587 0.181E-03 0.8454953052 0.0636186768 12.8072
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 21019
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3165905 2.959916
|
||
|
|
# Total weight 0.3171744 2.959916
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.778732 GB ] [ VIRT MEM : 8.988495 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 120.340433 s ] [ CPU TIME: 7942.377125 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 14854
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.778732 GB ] [ VIRT MEM : 8.988495 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 120.340756 s ] [ CPU TIME: 7942.401079 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 14854
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2303055 3.375000
|
||
|
|
# Total weight 0.2307303 3.375000
|
||
|
|
* Correlation ratio 0.7225925448388252
|
||
|
|
|
||
|
|
Summary at N_det = 14863
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.01272314 -153.95084415
|
||
|
|
# Excit. (au) 0.00000000 0.06187899
|
||
|
|
# Excit. (eV) 0.00000000 1.68381368
|
||
|
|
# PT2 -0.16344810 0.00022929 -0.22476411 0.00018099
|
||
|
|
# rPT2 -0.15679876 0.00021996 -0.21132020 0.00017016
|
||
|
|
#
|
||
|
|
# E+PT2 -154.17617124 0.00022929 -154.17560826 0.00018099
|
||
|
|
# E+rPT2 -154.16952190 0.00021996 -154.16216435 0.00017016
|
||
|
|
# Excit. (au) 0.00000000 0.00032427 0.00056298 0.00029212
|
||
|
|
# Excit. (eV) 0.00000000 0.00882381 0.01531943 0.00794888
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 14863
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 3173
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.691723571035354E-012
|
||
|
|
E = -154.012723139389
|
||
|
|
Variance = 0.671052796842158
|
||
|
|
PT norm = 0.205929143321454
|
||
|
|
PT2 = -0.163448097687675
|
||
|
|
rPT2 = -0.156798762052640
|
||
|
|
E+PT2 = -154.176171237077 +/- 2.292926950982882E-004
|
||
|
|
E+rPT2 = -154.169521901442 +/- 2.199646936719048E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.085881295400624E-012
|
||
|
|
E = -153.950844151534
|
||
|
|
Variance = 0.845495305174421
|
||
|
|
PT norm = 0.252227430712497
|
||
|
|
PT2 = -0.224764107204362
|
||
|
|
rPT2 = -0.211320195955733
|
||
|
|
E+PT2 = -154.175608258739 +/- 1.809876876841310E-004
|
||
|
|
E+rPT2 = -154.162164347490 +/- 1.701621940562371E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 6.187898785512402E-002 1.68381368228846
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.629783384366038E-004 1.531942686766296E-002
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 7.357553952033413E-003 0.200209318898604
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.554487253657
|
||
|
|
Vee = 149.212618041438
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.879326465785
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.416753867396
|
||
|
|
Vee = 149.187520683941
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.828569424876
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2131 -154.18955987
|
||
|
|
-0.2705 -154.18736086
|
||
|
|
-0.3368 -154.18838533
|
||
|
|
-0.3881 -154.18530585
|
||
|
|
-0.4338 -154.18446120
|
||
|
|
-0.4603 -154.18259555
|
||
|
|
-0.4761 -154.18170922
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2677 -154.18469420 0.00486567 0.13240176
|
||
|
|
-0.3342 -154.18833042 -0.00096956 -0.02638297
|
||
|
|
-0.3864 -154.18414463 0.00424070 0.11539543
|
||
|
|
-0.4310 -154.18485037 0.00045548 0.01239424
|
||
|
|
-0.4578 -154.18333115 0.00113006 0.03075046
|
||
|
|
-0.4850 -154.18448000 -0.00188445 -0.05127861
|
||
|
|
-0.5214 -154.18725452 -0.00554531 -0.15089557
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 6380
|
||
|
|
* Number of unique beta determinants 6380
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.781353 GB ] [ VIRT MEM : 8.988495 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 120.485463 s ] [ CPU TIME: 7952.679313 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 33651
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.6360015645623207E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0127234536 0.000000 0.790E-03 -153.9508501226 0.000003 0.319E-01
|
||
|
|
2 -154.0459202875 0.000003 0.178E-02 -154.0141670876 0.000000 0.185E-03
|
||
|
|
3 -154.0482795159 0.000000 0.259E-03 -154.0143012909 0.000000 0.324E-04
|
||
|
|
4 -154.0485370016 0.000000 0.130E-04 -154.0143390233 0.000000 0.437E-05
|
||
|
|
5 -154.0485592049 0.000000 0.700E-06 -154.0143444031 0.000000 0.189E-06
|
||
|
|
6 -154.0485606858 0.000000 0.460E-07 -154.0143447749 0.000000 0.212E-07
|
||
|
|
7 -154.0485607864 0.000000 0.369E-08 -154.0143448111 0.000000 0.237E-08
|
||
|
|
8 -154.0485607943 0.000000 0.329E-09 -154.0143448158 0.000000 0.281E-09
|
||
|
|
9 -154.0485607951 0.000000 0.296E-10 -154.0143448164 0.000000 0.277E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.826843 GB ] [ VIRT MEM : 9.027161 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 121.246599 s ] [ CPU TIME: 8007.308741 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.811985 GB ] [ VIRT MEM : 9.004494 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 121.248975 s ] [ CPU TIME: 8007.480038 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0485607950588
|
||
|
|
* S^2 of state 1 0.2401205212584690E-11
|
||
|
|
* Energy of state 2 -154.0143448163990
|
||
|
|
* S^2 of state 2 0.2847172259424468E-11
|
||
|
|
* Saved determinants 33651
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2303055 3.375000
|
||
|
|
# Total weight 0.2337307 3.375000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.800068 GB ] [ VIRT MEM : 8.989353 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 121.951890 s ] [ CPU TIME: 8039.648783 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 33622
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.800068 GB ] [ VIRT MEM : 8.989353 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 121.952256 s ] [ CPU TIME: 8039.676508 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 33622
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 4
|
||
|
|
* PT2 Energy denominator -154.0485607950588
|
||
|
|
* PT2 Energy denominator -154.0143448163990
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.808041 GB ] [ VIRT MEM : 8.998466 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 121.975624 s ] [ CPU TIME: 8041.353753 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 33578
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.808041 GB ] [ VIRT MEM : 8.998466 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 121.976001 s ] [ CPU TIME: 8041.381133 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 33578
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 4
|
||
|
|
* Number of tasks 37580
|
||
|
|
* Number of fragmented tasks 3340
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3875220569223166
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1778296832 0.481E-03 0.5654299170 0.0314335951 12.3921
|
||
|
|
6 -154.1769647898 0.482E-03 0.5634328926 0.0311379040 14.5928
|
||
|
|
8 -154.1766158413 0.487E-03 0.5615296237 0.0310692063 17.8828
|
||
|
|
9 -154.1767879700 0.463E-03 0.5619393058 0.0311228654 19.2099
|
||
|
|
12 -154.1769539256 0.351E-03 0.5623510920 0.0311776004 21.1518
|
||
|
|
14 -154.1768732749 0.309E-03 0.5618332212 0.0311669916 22.2778
|
||
|
|
19 -154.1767303765 0.235E-03 0.5610584210 0.0311429286 25.5498
|
||
|
|
22 -154.1765737723 0.223E-03 0.5602767887 0.0311133409 27.0764
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.214458 GB ] [ VIRT MEM : 9.312119 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 153.124164 s ] [ CPU TIME: 10259.253166 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 33487
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.214458 GB ] [ VIRT MEM : 9.312119 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 153.124518 s ] [ CPU TIME: 10259.278844 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 33487
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 4
|
||
|
|
* Number of tasks 36565
|
||
|
|
* Number of fragmented tasks 2444
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3875175583735108
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1757047086 0.101E-02 0.6689925849 0.0413999032 12.1352
|
||
|
|
5 -154.1758623203 0.731E-03 0.6691311013 0.0414649294 13.9926
|
||
|
|
9 -154.1752705591 0.372E-03 0.6656513120 0.0413677626 15.1799
|
||
|
|
12 -154.1750057637 0.271E-03 0.6641335437 0.0413221453 17.5883
|
||
|
|
15 -154.1749871696 0.227E-03 0.6637476269 0.0413303993 19.1155
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 47589
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2303055 3.375000
|
||
|
|
# Total weight 0.2337307 3.375000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.346161 GB ] [ VIRT MEM : 9.453407 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 179.050973 s ] [ CPU TIME: 12102.126505 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 33622
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.346161 GB ] [ VIRT MEM : 9.453407 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 179.051410 s ] [ CPU TIME: 12102.158420 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 33622
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 4
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2276193 3.375000
|
||
|
|
# Total weight 0.2310046 3.375000
|
||
|
|
* Correlation ratio 0.7816529828716271
|
||
|
|
|
||
|
|
Summary at N_det = 33651
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.04856080 -154.01434482
|
||
|
|
# Excit. (au) 0.00000000 0.03421598
|
||
|
|
# Excit. (eV) 0.00000000 0.93106457
|
||
|
|
# PT2 -0.12796168 0.00019694 -0.16060359 0.00018587
|
||
|
|
# rPT2 -0.12410186 0.00019100 -0.15423022 0.00017850
|
||
|
|
#
|
||
|
|
# E+PT2 -154.17652247 0.00019694 -154.17494841 0.00018587
|
||
|
|
# E+rPT2 -154.17266265 0.00019100 -154.16857503 0.00017850
|
||
|
|
# Excit. (au) 0.00000000 0.00027851 0.00157406 0.00027080
|
||
|
|
# Excit. (eV) 0.00000000 0.00757864 0.04283244 0.00736884
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 33651
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 6920
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.401205212584690E-012
|
||
|
|
E = -154.048560795059
|
||
|
|
Variance = 0.560065478554650
|
||
|
|
PT norm = 0.176357618800442
|
||
|
|
PT2 = -0.127961675787068
|
||
|
|
rPT2 = -0.124101858576715
|
||
|
|
E+PT2 = -154.176522470846 +/- 1.969362611303235E-004
|
||
|
|
E+rPT2 = -154.172662653635 +/- 1.909959046495415E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.847172259424468E-012
|
||
|
|
E = -154.014344816399
|
||
|
|
Variance = 0.663551158024683
|
||
|
|
PT norm = 0.203282487481637
|
||
|
|
PT2 = -0.160603591989836
|
||
|
|
rPT2 = -0.154230217978723
|
||
|
|
E+PT2 = -154.174948408389 +/- 1.858726350396868E-004
|
||
|
|
E+rPT2 = -154.168575034378 +/- 1.784964873031285E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 3.421597865980175E-002 0.931064566782395
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.574062457033981E-003 4.283243785654349E-002
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 4.087619257802544E-003 0.111229828942714
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.411936627075
|
||
|
|
Vee = 149.042719822063
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.870836402908
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.560403078740
|
||
|
|
Vee = 149.211754754321
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.884483900975
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1568 -154.18458345
|
||
|
|
-0.2131 -154.18750271
|
||
|
|
-0.2705 -154.18685975
|
||
|
|
-0.3368 -154.18767937
|
||
|
|
-0.3881 -154.18569479
|
||
|
|
-0.4338 -154.18504727
|
||
|
|
-0.4603 -154.18365854
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2113 -154.18589369 -0.00131024 -0.03565340
|
||
|
|
-0.2677 -154.18540630 0.00209641 0.05704623
|
||
|
|
-0.3342 -154.18705503 -0.00019528 -0.00531386
|
||
|
|
-0.3864 -154.18493511 0.00274426 0.07467522
|
||
|
|
-0.4310 -154.18523326 0.00046154 0.01255914
|
||
|
|
-0.4578 -154.18423163 0.00081564 0.02219472
|
||
|
|
-0.4850 -154.18489136 -0.00123283 -0.03354692
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 14557
|
||
|
|
* Number of unique beta determinants 14557
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.354313 GB ] [ VIRT MEM : 9.453407 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 179.448180 s ] [ CPU TIME: 12130.555868 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 81225
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1508490815758705
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0485582344 0.000001 0.130E-02 -154.0142118631 0.000032 0.190E-01
|
||
|
|
2 -154.0768123507 0.000003 0.852E-03 -154.0502495435 0.000000 0.232E-03
|
||
|
|
3 -154.0786773414 0.000000 0.836E-04 -154.0504767146 0.000000 0.540E-04
|
||
|
|
4 -154.0788207147 0.000000 0.125E-04 -154.0505435414 0.000000 0.103E-04
|
||
|
|
5 -154.0788368013 0.000000 0.908E-06 -154.0505579195 0.000000 0.600E-06
|
||
|
|
6 -154.0788384894 0.000000 0.702E-07 -154.0505590608 0.000000 0.638E-07
|
||
|
|
7 -154.0788386461 0.000000 0.678E-08 -154.0505591803 0.000000 0.718E-08
|
||
|
|
8 -154.0788386612 0.000000 0.723E-09 -154.0505591956 0.000000 0.114E-08
|
||
|
|
9 -154.0788386627 0.000000 0.657E-10 -154.0505591977 0.000000 0.160E-09
|
||
|
|
10 -154.0788386629 0.000000 0.594E-11 -154.0505591981 0.000000 0.288E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.460255 GB ] [ VIRT MEM : 9.571892 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 182.552752 s ] [ CPU TIME: 12353.512427 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.420521 GB ] [ VIRT MEM : 9.516708 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 182.557998 s ] [ CPU TIME: 12353.889820 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0788386628766
|
||
|
|
* S^2 of state 1 0.2860625961450574E-13
|
||
|
|
* Energy of state 2 -154.0505591980979
|
||
|
|
* S^2 of state 2 0.1286157237715415E-11
|
||
|
|
* Saved determinants 81225
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2276193 3.375000
|
||
|
|
# Total weight 0.2281712 3.375000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.388336 GB ] [ VIRT MEM : 9.477654 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 183.988450 s ] [ CPU TIME: 12405.416778 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 81099
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.388336 GB ] [ VIRT MEM : 9.477654 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 183.988945 s ] [ CPU TIME: 12405.452430 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 81099
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 9
|
||
|
|
* PT2 Energy denominator -154.0788386628766
|
||
|
|
* PT2 Energy denominator -154.0505591980979
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.407055 GB ] [ VIRT MEM : 9.495228 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 184.041870 s ] [ CPU TIME: 12409.198881 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 81020
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.407055 GB ] [ VIRT MEM : 9.495228 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 184.042338 s ] [ CPU TIME: 12409.233834 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 81020
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 9
|
||
|
|
* Number of tasks 92292
|
||
|
|
* Number of fragmented tasks 4511
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.9104985199868679
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1782932799 0.174E-02 0.4633952913 0.0226438322 18.1191
|
||
|
|
4 -154.1794535386 0.173E-02 0.4681211643 0.0229256641 21.9866
|
||
|
|
5 -154.1792281952 0.128E-02 0.4669374166 0.0228775500 23.9682
|
||
|
|
7 -154.1798500318 0.926E-03 0.4695548655 0.0230214503 27.9051
|
||
|
|
9 -154.1794597011 0.712E-03 0.4674823052 0.0229468381 29.7081
|
||
|
|
11 -154.1797562549 0.777E-03 0.4684944488 0.0230284039 33.1652
|
||
|
|
12 -154.1800374931 0.764E-03 0.4695808889 0.0230983325 36.0039
|
||
|
|
14 -154.1801805877 0.657E-03 0.4703986580 0.0231254973 38.6372
|
||
|
|
20 -154.1800503020 0.498E-03 0.4706732017 0.0230575567 42.1117
|
||
|
|
24 -154.1800478103 0.430E-03 0.4705831673 0.0230607488 44.3191
|
||
|
|
25 -154.1801127333 0.417E-03 0.4710291859 0.0230688232 45.3491
|
||
|
|
27 -154.1800660181 0.418E-03 0.4709126056 0.0230557445 49.4281
|
||
|
|
29 -154.1803050239 0.422E-03 0.4722926860 0.0230971728 53.5051
|
||
|
|
34 -154.1800403105 0.393E-03 0.4711842761 0.0230309233 56.8237
|
||
|
|
36 -154.1800503421 0.373E-03 0.4711637743 0.0230356311 59.5382
|
||
|
|
43 -154.1800486751 0.320E-03 0.4713974310 0.0230243214 64.0047
|
||
|
|
47 -154.1799583243 0.300E-03 0.4708797943 0.0230075557 65.4128
|
||
|
|
48 -154.1799431507 0.294E-03 0.4707443545 0.0230070427 68.3301
|
||
|
|
55 -154.1798029003 0.255E-03 0.4701458873 0.0229721147 71.6993
|
||
|
|
58 -154.1799062198 0.256E-03 0.4703844480 0.0230052702 74.2172
|
||
|
|
68 -154.1799590318 0.237E-03 0.4706320625 0.0230166939 76.3483
|
||
|
|
71 -154.1799151443 0.232E-03 0.4703282417 0.0230111336 80.7113
|
||
|
|
81 -154.1799254280 0.208E-03 0.4702600624 0.0230174029 82.1561
|
||
|
|
82 -154.1799027903 0.207E-03 0.4701707279 0.0230120372 83.1901
|
||
|
|
84 -154.1799008857 0.198E-03 0.4701062128 0.0230138836 87.3731
|
||
|
|
93 -154.1799055019 0.178E-03 0.4701098125 0.0230155169 89.6100
|
||
|
|
96 -154.1799177922 0.169E-03 0.4701536110 0.0230189639 92.1701
|
||
|
|
97 -154.1799068198 0.168E-03 0.4700757840 0.0230174736 93.1881
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.539398 GB ] [ VIRT MEM : 10.376915 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 278.357758 s ] [ CPU TIME: 19136.316095 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 80632
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.539398 GB ] [ VIRT MEM : 10.376915 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 278.358260 s ] [ CPU TIME: 19136.352156 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 80632
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 9
|
||
|
|
* Number of tasks 90080
|
||
|
|
* Number of fragmented tasks 3695
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.9104793393611907
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1752351543 0.577E-03 0.5523198396 0.0298228683 14.8080
|
||
|
|
4 -154.1751399915 0.517E-03 0.5524348069 0.0297849068 23.0917
|
||
|
|
9 -154.1750462255 0.499E-03 0.5536598783 0.0296889755 24.3442
|
||
|
|
10 -154.1748315917 0.500E-03 0.5524294267 0.0296513158 26.3201
|
||
|
|
12 -154.1748522938 0.428E-03 0.5525733143 0.0296556555 27.4628
|
||
|
|
14 -154.1748577476 0.343E-03 0.5523776537 0.0296638380 29.0683
|
||
|
|
15 -154.1747109548 0.352E-03 0.5514794738 0.0296405177 32.4530
|
||
|
|
19 -154.1745152019 0.386E-03 0.5506302539 0.0295903224 33.5441
|
||
|
|
20 -154.1746140953 0.379E-03 0.5510835345 0.0296116697 34.6765
|
||
|
|
25 -154.1742732429 0.357E-03 0.5495148807 0.0295333268 36.0776
|
||
|
|
26 -154.1744349721 0.357E-03 0.5502923402 0.0295677004 37.8764
|
||
|
|
27 -154.1744369286 0.343E-03 0.5501217390 0.0295760264 50.5968
|
||
|
|
39 -154.1744650413 0.241E-03 0.5501869658 0.0295845117 51.7662
|
||
|
|
40 -154.1745443777 0.248E-03 0.5505368888 0.0296030349 54.5236
|
||
|
|
44 -154.1745220581 0.235E-03 0.5505879495 0.0295917130 55.7645
|
||
|
|
52 -154.1744015512 0.218E-03 0.5499496997 0.0295684868 57.1722
|
||
|
|
62 -154.1745011060 0.185E-03 0.5502570032 0.0295958154 59.1727
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 114869
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2276193 3.375000
|
||
|
|
# Total weight 0.2281712 3.375000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.990517 GB ] [ VIRT MEM : 10.818218 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 337.885040 s ] [ CPU TIME: 23380.511847 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 81099
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.990517 GB ] [ VIRT MEM : 10.818218 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 337.885517 s ] [ CPU TIME: 23380.546743 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 81099
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 9
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2416167 3.339816
|
||
|
|
# Total weight 0.2422026 3.339816
|
||
|
|
* Correlation ratio 0.8277622291965724
|
||
|
|
|
||
|
|
Summary at N_det = 81225
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.07883866 -154.05055920
|
||
|
|
# Excit. (au) 0.00000000 0.02827946
|
||
|
|
# Excit. (eV) 0.00000000 0.76952373
|
||
|
|
# PT2 -0.10101344 0.00015999 -0.12394191 0.00018455
|
||
|
|
# rPT2 -0.09874178 0.00015639 -0.12037919 0.00017924
|
||
|
|
#
|
||
|
|
# E+PT2 -154.17985210 0.00015999 -154.17450111 0.00018455
|
||
|
|
# E+rPT2 -154.17758045 0.00015639 -154.17093839 0.00017924
|
||
|
|
# Excit. (au) 0.00000000 0.00022626 0.00535099 0.00024424
|
||
|
|
# Excit. (eV) 0.00000000 0.00615692 0.14560798 0.00664622
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 81225
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 14890
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.860625961450574E-014
|
||
|
|
E = -154.078838662877
|
||
|
|
Variance = 0.469822910081549
|
||
|
|
PT norm = 0.151677249317341
|
||
|
|
PT2 = -0.101013435669866
|
||
|
|
rPT2 = -9.874178338999982E-002
|
||
|
|
E+PT2 = -154.179852098546 +/- 1.599917355343718E-004
|
||
|
|
E+rPT2 = -154.177580446267 +/- 1.563937429665888E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.286157237715415E-012
|
||
|
|
E = -154.050559198098
|
||
|
|
Variance = 0.550257003220524
|
||
|
|
PT norm = 0.172034343551231
|
||
|
|
PT2 = -0.123941907861887
|
||
|
|
rPT2 = -0.120379187650853
|
||
|
|
E+PT2 = -154.174501105960 +/- 1.845473789158456E-004
|
||
|
|
E+rPT2 = -154.170938385749 +/- 1.792425495155306E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 2.827946477867727E-002 0.769523732896486
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 5.350992586655820E-003 0.145607981700190
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 6.642060517833670E-003 0.180739743266344
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.519387858130
|
||
|
|
Vee = 149.075221487611
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.915508100598
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.383921717572
|
||
|
|
Vee = 149.021579055592
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.861963856838
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1241 -154.19672832
|
||
|
|
-0.1568 -154.19056499
|
||
|
|
-0.2131 -154.18959443
|
||
|
|
-0.2705 -154.18849258
|
||
|
|
-0.3368 -154.18869123
|
||
|
|
-0.3881 -154.18704870
|
||
|
|
-0.4338 -154.18639598
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1542 -154.17934281 0.01738552 0.47308419
|
||
|
|
-0.2113 -154.18312155 0.00744344 0.20254634
|
||
|
|
-0.2677 -154.18377342 0.00582100 0.15839760
|
||
|
|
-0.3342 -154.18530665 0.00318593 0.08669371
|
||
|
|
-0.3864 -154.18418978 0.00450144 0.12249057
|
||
|
|
-0.4310 -154.18449979 0.00254891 0.06935932
|
||
|
|
-0.4578 -154.18385583 0.00254015 0.06912100
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 32143
|
||
|
|
* Number of unique alpha determinants 32143
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.834461 GB ] [ VIRT MEM : 10.657215 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 339.182038 s ] [ CPU TIME: 23473.286717 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 196103
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.3551524430513382
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0788386901 0.000000 0.122E-02 -154.0505581758 0.000001 0.957E-02
|
||
|
|
2 -154.0888544688 0.000001 0.672E-03 -154.0766447436 0.000001 0.267E-03
|
||
|
|
3 -154.0897584019 0.000000 0.135E-03 -154.0770921637 0.000000 0.542E-04
|
||
|
|
4 -154.0899383232 0.000000 0.208E-04 -154.0771591463 0.000000 0.990E-05
|
||
|
|
5 -154.0899727443 0.000000 0.164E-05 -154.0771731910 0.000000 0.833E-06
|
||
|
|
6 -154.0899764822 0.000000 0.209E-06 -154.0771749481 0.000000 0.964E-07
|
||
|
|
7 -154.0899769642 0.000000 0.337E-07 -154.0771751786 0.000000 0.128E-07
|
||
|
|
8 -154.0899770377 0.000000 0.474E-08 -154.0771752097 0.000000 0.194E-08
|
||
|
|
9 -154.0899770492 0.000000 0.794E-09 -154.0771752141 0.000000 0.288E-09
|
||
|
|
10 -154.0899770510 0.000000 0.110E-09 -154.0771752148 0.000000 0.482E-10
|
||
|
|
11 -154.0899770513 0.000000 0.156E-10 -154.0771752149 0.000000 0.776E-11
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.068340 GB ] [ VIRT MEM : 10.921867 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 351.307783 s ] [ CPU TIME: 24327.609612 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.963303 GB ] [ VIRT MEM : 10.790024 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 351.337947 s ] [ CPU TIME: 24329.746231 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0899770512677
|
||
|
|
* S^2 of state 1 0.4378884489706926E-12
|
||
|
|
* Energy of state 2 -154.0771752149476
|
||
|
|
* S^2 of state 2 0.2048943831915836E-12
|
||
|
|
* Saved determinants 196103
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2416167 3.339816
|
||
|
|
# Total weight 0.2515610 3.339816
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.850811 GB ] [ VIRT MEM : 10.672852 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 354.414650 s ] [ CPU TIME: 24399.838975 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 195278
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.850811 GB ] [ VIRT MEM : 10.672852 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 354.415404 s ] [ CPU TIME: 24399.892232 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 195278
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 20
|
||
|
|
* PT2 Energy denominator -154.0899770512677
|
||
|
|
* PT2 Energy denominator -154.0771752149476
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.900276 GB ] [ VIRT MEM : 10.724113 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 354.546699 s ] [ CPU TIME: 24409.242548 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 194943
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.900276 GB ] [ VIRT MEM : 10.724113 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 354.547443 s ] [ CPU TIME: 24409.296558 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 194943
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 20
|
||
|
|
* Number of tasks 222698
|
||
|
|
* Number of fragmented tasks 7209
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 2.173268696703017
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1832029787 0.843E-03 0.4466533691 0.0205891904 29.3915
|
||
|
|
4 -154.1835801302 0.693E-03 0.4476336868 0.0207096550 37.4418
|
||
|
|
5 -154.1841542670 0.767E-03 0.4490431911 0.0208834848 43.0036
|
||
|
|
8 -154.1836017808 0.514E-03 0.4472331304 0.0207101259 49.3825
|
||
|
|
9 -154.1836047449 0.450E-03 0.4468825648 0.0207280465 52.8615
|
||
|
|
11 -154.1839028024 0.422E-03 0.4483218829 0.0207935852 55.9715
|
||
|
|
13 -154.1839171398 0.365E-03 0.4487379306 0.0207860285 57.0611
|
||
|
|
14 -154.1837226107 0.391E-03 0.4476285407 0.0207518491 59.2830
|
||
|
|
15 -154.1835797620 0.392E-03 0.4469926400 0.0207204532 63.7815
|
||
|
|
18 -154.1836901096 0.358E-03 0.4473995779 0.0207438073 67.8249
|
||
|
|
19 -154.1835763070 0.373E-03 0.4468962561 0.0207145863 72.2947
|
||
|
|
22 -154.1837090242 0.369E-03 0.4476844108 0.0207340337 74.7535
|
||
|
|
25 -154.1838351983 0.354E-03 0.4487334100 0.0207435366 77.0703
|
||
|
|
27 -154.1837558996 0.348E-03 0.4483788338 0.0207268995 80.9383
|
||
|
|
28 -154.1838480311 0.348E-03 0.4488165844 0.0207464383 82.5565
|
||
|
|
29 -154.1839700891 0.358E-03 0.4493570406 0.0207760587 85.5765
|
||
|
|
30 -154.1839899640 0.346E-03 0.4492971679 0.0207860013 87.0778
|
||
|
|
32 -154.1840143774 0.322E-03 0.4492519344 0.0207964680 92.0234
|
||
|
|
33 -154.1841016396 0.323E-03 0.4494890949 0.0208234508 95.3568
|
||
|
|
38 -154.1838572592 0.303E-03 0.4477863957 0.0207943447 97.7065
|
||
|
|
40 -154.1840236500 0.271E-03 0.4484568077 0.0208348922 99.0887
|
||
|
|
43 -154.1840766084 0.269E-03 0.4488521261 0.0208408341 101.4297
|
||
|
|
44 -154.1841031463 0.264E-03 0.4489017280 0.0208491574 104.0375
|
||
|
|
45 -154.1841627851 0.265E-03 0.4492731627 0.0208591110 108.8093
|
||
|
|
47 -154.1840606569 0.273E-03 0.4487093487 0.0208400268 113.3206
|
||
|
|
51 -154.1841090090 0.260E-03 0.4488076689 0.0208568155 118.0173
|
||
|
|
58 -154.1840699001 0.231E-03 0.4488785577 0.0208374099 120.7856
|
||
|
|
63 -154.1841960535 0.219E-03 0.4494354641 0.0208666983 122.2135
|
||
|
|
67 -154.1841770364 0.207E-03 0.4493178728 0.0208637570 126.1429
|
||
|
|
69 -154.1842251543 0.206E-03 0.4494787577 0.0208762758 130.1174
|
||
|
|
74 -154.1841944019 0.195E-03 0.4494150573 0.0208670642 131.8009
|
||
|
|
75 -154.1841971243 0.192E-03 0.4494911473 0.0208650104 132.9242
|
||
|
|
78 -154.1841993812 0.186E-03 0.4494830263 0.0208653955 134.6305
|
||
|
|
80 -154.1841632365 0.184E-03 0.4493214659 0.0208572908 136.1867
|
||
|
|
83 -154.1841440134 0.174E-03 0.4492626760 0.0208511412 137.8881
|
||
|
|
85 -154.1841292567 0.171E-03 0.4492211491 0.0208468525 144.3955
|
||
|
|
93 -154.1841115323 0.160E-03 0.4492001117 0.0208397445 150.1485
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.805298 GB ] [ VIRT MEM : 11.243309 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 512.530768 s ] [ CPU TIME: 35685.947779 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 194721
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.805298 GB ] [ VIRT MEM : 11.243309 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 512.531581 s ] [ CPU TIME: 35686.005798 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 194721
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 20
|
||
|
|
* Number of tasks 219664
|
||
|
|
* Number of fragmented tasks 6277
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 2.173257722221315
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1703762963 0.849E-03 0.4380399467 0.0209443138 32.8796
|
||
|
|
5 -154.1709582987 0.792E-03 0.4421181036 0.0210052807 35.6420
|
||
|
|
6 -154.1716658217 0.103E-02 0.4452692685 0.0211594169 42.5841
|
||
|
|
8 -154.1718701968 0.757E-03 0.4476648272 0.0211398913 54.3821
|
||
|
|
12 -154.1719557090 0.514E-03 0.4481644885 0.0211606075 56.3478
|
||
|
|
14 -154.1718915859 0.436E-03 0.4475896701 0.0211628749 61.1165
|
||
|
|
19 -154.1716856261 0.434E-03 0.4465473038 0.0211240928 62.6521
|
||
|
|
20 -154.1715720244 0.427E-03 0.4461978032 0.0210942891 67.8229
|
||
|
|
22 -154.1714284069 0.376E-03 0.4458494292 0.0210507501 69.5620
|
||
|
|
23 -154.1714472008 0.360E-03 0.4458257398 0.0210602554 71.8075
|
||
|
|
25 -154.1714634227 0.333E-03 0.4458812090 0.0210612224 74.7921
|
||
|
|
28 -154.1718304722 0.331E-03 0.4475294151 0.0211441826 89.9993
|
||
|
|
35 -154.1721184878 0.292E-03 0.4484733326 0.0212248917 97.9037
|
||
|
|
47 -154.1722006894 0.220E-03 0.4491143824 0.0212318323 102.0201
|
||
|
|
50 -154.1722330120 0.221E-03 0.4494248642 0.0212315679 109.5380
|
||
|
|
58 -154.1721843844 0.201E-03 0.4493702444 0.0212139702 110.9616
|
||
|
|
62 -154.1722372805 0.190E-03 0.4496442064 0.0212248900 112.5951
|
||
|
|
63 -154.1722811944 0.192E-03 0.4498771063 0.0212336172 115.1230
|
||
|
|
67 -154.1722656004 0.178E-03 0.4497375363 0.0212330744 116.1836
|
||
|
|
69 -154.1722875771 0.174E-03 0.4498812632 0.0212363283 117.2612
|
||
|
|
70 -154.1723001651 0.172E-03 0.4499127151 0.0212400426 120.4280
|
||
|
|
74 -154.1723527482 0.163E-03 0.4501891766 0.0212496308 123.3829
|
||
|
|
76 -154.1723742259 0.162E-03 0.4503593110 0.0212514731 128.5719
|
||
|
|
82 -154.1722484860 0.144E-03 0.4497189634 0.0212267904 129.5948
|
||
|
|
84 -154.1722355998 0.143E-03 0.4495939398 0.0212264125 131.1367
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 277331
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2416167 3.339816
|
||
|
|
# Total weight 0.2515610 3.339816
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.409134 GB ] [ VIRT MEM : 10.818024 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 644.460929 s ] [ CPU TIME: 45099.496774 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 195278
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.409134 GB ] [ VIRT MEM : 10.818024 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 644.461659 s ] [ CPU TIME: 45099.549489 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 195278
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 20
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.4294791 2.265200
|
||
|
|
# Total weight 0.4471553 2.265200
|
||
|
|
* Correlation ratio 0.8403261620165883
|
||
|
|
|
||
|
|
Summary at N_det = 196103
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.08997705 -154.07717521
|
||
|
|
# Excit. (au) 0.00000000 0.01280184
|
||
|
|
# Excit. (eV) 0.00000000 0.34835585
|
||
|
|
# PT2 -0.09421184 0.00014990 -0.09506038 0.00014315
|
||
|
|
# rPT2 -0.09228686 0.00014684 -0.09308453 0.00014018
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18418889 0.00014990 -154.17223560 0.00014315
|
||
|
|
# E+rPT2 -154.18226391 0.00014684 -154.17025975 0.00014018
|
||
|
|
# Excit. (au) 0.00000000 0.00021199 0.01195329 0.00020728
|
||
|
|
# Excit. (eV) 0.00000000 0.00576865 0.32526571 0.00564027
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 196103
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 29404
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 4.378884489706926E-013
|
||
|
|
E = -154.089977051268
|
||
|
|
Variance = 0.449525688448801
|
||
|
|
PT norm = 0.144425063209353
|
||
|
|
PT2 = -9.421183818370354E-002
|
||
|
|
rPT2 = -9.228686351546200E-002
|
||
|
|
E+PT2 = -154.184188889451 +/- 1.499024373907159E-004
|
||
|
|
E+rPT2 = -154.182263914783 +/- 1.468395697060611E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.048943831915836E-013
|
||
|
|
E = -154.077175214948
|
||
|
|
Variance = 0.449593939792998
|
||
|
|
PT norm = 0.145692870476967
|
||
|
|
PT2 = -9.506038488086831E-002
|
||
|
|
rPT2 = -9.308453416067571E-002
|
||
|
|
E+PT2 = -154.172235599828 +/- 1.431522840514531E-004
|
||
|
|
E+rPT2 = -154.170259749108 +/- 1.401768327749329E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 1.280183632013632E-002 0.348355845844332
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.195328962297156E-002 0.325265705099110
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.200416567490947E-002 0.326650113527936
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.474357353633
|
||
|
|
Vee = 149.000039618756
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.934521076565
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.388553674427
|
||
|
|
Vee = 148.989665763892
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.871893088542
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0987 -154.24922410
|
||
|
|
-0.1241 -154.20600168
|
||
|
|
-0.1568 -154.19673539
|
||
|
|
-0.2131 -154.19334398
|
||
|
|
-0.2705 -154.19141900
|
||
|
|
-0.3368 -154.19096443
|
||
|
|
-0.3881 -154.18929276
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1204 -154.16794536 0.08127874 2.21170811
|
||
|
|
-0.1542 -154.17350556 0.03249612 0.88426474
|
||
|
|
-0.2113 -154.17860914 0.01812624 0.49324042
|
||
|
|
-0.2677 -154.18039970 0.01294428 0.35223192
|
||
|
|
-0.3342 -154.18230067 0.00911832 0.24812233
|
||
|
|
-0.3864 -154.18196600 0.00899843 0.24485978
|
||
|
|
-0.4310 -154.18246084 0.00683192 0.18590601
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 67370
|
||
|
|
* Number of unique alpha determinants 67370
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.477718 GB ] [ VIRT MEM : 10.884838 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 648.137449 s ] [ CPU TIME: 45362.497202 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 473215
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.8267253302037716
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0899657050 0.000003 0.248E-02 -154.0771544092 0.000014 0.364E-02
|
||
|
|
2 -154.0999190308 0.000001 0.294E-03 -154.0884905184 0.000001 0.282E-03
|
||
|
|
3 -154.1002654989 0.000000 0.576E-04 -154.0888071718 0.000000 0.497E-04
|
||
|
|
4 -154.1003345854 0.000000 0.464E-05 -154.0888684534 0.000000 0.342E-05
|
||
|
|
5 -154.1003442781 0.000000 0.636E-06 -154.0888761421 0.000000 0.348E-06
|
||
|
|
6 -154.1003455918 0.000000 0.120E-06 -154.0888769681 0.000000 0.555E-07
|
||
|
|
7 -154.1003458355 0.000000 0.136E-07 -154.0888770904 0.000000 0.846E-08
|
||
|
|
8 -154.1003458708 0.000000 0.191E-08 -154.0888771097 0.000000 0.113E-08
|
||
|
|
9 -154.1003458756 0.000000 0.245E-09 -154.0888771127 0.000000 0.160E-09
|
||
|
|
10 -154.1003458762 0.000000 0.350E-10 -154.0888771131 0.000000 0.221E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.033127 GB ] [ VIRT MEM : 11.527218 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 681.075125 s ] [ CPU TIME: 47632.985928 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.588966 GB ] [ VIRT MEM : 10.997421 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 681.160525 s ] [ CPU TIME: 47639.120012 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1003458761696
|
||
|
|
* S^2 of state 1 0.8095093740628169E-12
|
||
|
|
* Energy of state 2 -154.0888771130692
|
||
|
|
* S^2 of state 2 0.1348596123515487E-11
|
||
|
|
* Saved determinants 473215
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.4294791 2.265200
|
||
|
|
# Total weight 0.4383605 2.265200
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.516045 GB ] [ VIRT MEM : 10.921021 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 688.432883 s ] [ CPU TIME: 47763.713217 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 470291
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.516045 GB ] [ VIRT MEM : 10.921021 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 688.434264 s ] [ CPU TIME: 47763.813677 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 470291
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 48
|
||
|
|
* PT2 Energy denominator -154.1003458761696
|
||
|
|
* PT2 Energy denominator -154.0888771130692
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.683620 GB ] [ VIRT MEM : 11.092686 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 688.784251 s ] [ CPU TIME: 47788.949299 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 468556
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.683620 GB ] [ VIRT MEM : 11.092686 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 688.785733 s ] [ CPU TIME: 47789.056488 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 468556
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 47
|
||
|
|
* Number of tasks 525289
|
||
|
|
* Number of fragmented tasks 7878
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 5.219317928403616
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1861981127 0.729E-03 0.4211896412 0.0184536846 59.3941
|
||
|
|
4 -154.1857130102 0.674E-03 0.4192409193 0.0183313607 71.4581
|
||
|
|
6 -154.1847516774 0.672E-03 0.4145954455 0.0181211399 74.6022
|
||
|
|
7 -154.1844623605 0.617E-03 0.4129242958 0.0180645450 82.1589
|
||
|
|
8 -154.1846034711 0.495E-03 0.4139929738 0.0180788059 85.0173
|
||
|
|
9 -154.1847189306 0.410E-03 0.4140115138 0.0181235328 91.0521
|
||
|
|
11 -154.1845280530 0.377E-03 0.4121845433 0.0181163965 95.3910
|
||
|
|
12 -154.1847451693 0.401E-03 0.4132757277 0.0181601789 97.3810
|
||
|
|
14 -154.1848315511 0.371E-03 0.4138326905 0.0181757137 105.3357
|
||
|
|
17 -154.1850521981 0.336E-03 0.4148008290 0.0182249855 109.6579
|
||
|
|
18 -154.1851076770 0.321E-03 0.4151095949 0.0182346223 111.4310
|
||
|
|
19 -154.1851827308 0.327E-03 0.4155892499 0.0182455331 116.6349
|
||
|
|
20 -154.1851210874 0.316E-03 0.4152635217 0.0182331803 125.8900
|
||
|
|
25 -154.1849447871 0.290E-03 0.4143253280 0.0181958039 129.7559
|
||
|
|
27 -154.1848672986 0.305E-03 0.4139973838 0.0181765205 134.9340
|
||
|
|
28 -154.1849279710 0.293E-03 0.4141910047 0.0181924106 147.2311
|
||
|
|
30 -154.1851952226 0.326E-03 0.4153629920 0.0182538028 149.0235
|
||
|
|
31 -154.1851167059 0.325E-03 0.4150515130 0.0182345786 151.2030
|
||
|
|
32 -154.1850926978 0.315E-03 0.4150667963 0.0182252140 152.6619
|
||
|
|
33 -154.1849986053 0.322E-03 0.4143973115 0.0182150154 157.5328
|
||
|
|
37 -154.1850384420 0.310E-03 0.4145466104 0.0182261543 161.6711
|
||
|
|
40 -154.1851992050 0.301E-03 0.4154763066 0.0182551428 171.5459
|
||
|
|
41 -154.1852207042 0.294E-03 0.4156573296 0.0182567329 183.7314
|
||
|
|
47 -154.1850467831 0.286E-03 0.4149155670 0.0182156051 186.9479
|
||
|
|
51 -154.1849947320 0.260E-03 0.4145635186 0.0182082780 187.9829
|
||
|
|
53 -154.1850556752 0.256E-03 0.4149284939 0.0182186441 194.7270
|
||
|
|
56 -154.1849692380 0.248E-03 0.4145721093 0.0181979259 196.3800
|
||
|
|
58 -154.1850648641 0.253E-03 0.4150559811 0.0182165886 201.0459
|
||
|
|
61 -154.1851419270 0.254E-03 0.4154611192 0.0182315563 208.4909
|
||
|
|
62 -154.1851687221 0.248E-03 0.4155168259 0.0182406243 210.0112
|
||
|
|
63 -154.1852449459 0.256E-03 0.4159091292 0.0182554442 215.9869
|
||
|
|
67 -154.1852106344 0.245E-03 0.4157476125 0.0182471941 218.0969
|
||
|
|
69 -154.1852285135 0.236E-03 0.4158423088 0.0182507312 220.9279
|
||
|
|
73 -154.1852970409 0.234E-03 0.4162450107 0.0182631062 222.4250
|
||
|
|
74 -154.1853127767 0.231E-03 0.4162979438 0.0182667027 227.8799
|
||
|
|
76 -154.1852618646 0.233E-03 0.4159646374 0.0182592047 230.8521
|
||
|
|
78 -154.1852634339 0.229E-03 0.4159847893 0.0182593058 232.2662
|
||
|
|
80 -154.1852589383 0.227E-03 0.4158619888 0.0182622228 234.1439
|
||
|
|
85 -154.1853552747 0.221E-03 0.4163170877 0.0182840443 239.6639
|
||
|
|
87 -154.1854110613 0.220E-03 0.4166082978 0.0182947198 245.0839
|
||
|
|
90 -154.1854022713 0.216E-03 0.4165002831 0.0182953409 249.8249
|
||
|
|
100 -154.1853361392 0.195E-03 0.4163239661 0.0182765369 263.3009
|
||
|
|
101 -154.1853431386 0.193E-03 0.4163763067 0.0182774411 264.9649
|
||
|
|
109 -154.1853587138 0.181E-03 0.4163752546 0.0182831553 271.5350
|
||
|
|
114 -154.1853827185 0.174E-03 0.4164711786 0.0182892597 272.8341
|
||
|
|
120 -154.1854221571 0.172E-03 0.4167899654 0.0182923153 284.6390
|
||
|
|
126 -154.1854496158 0.166E-03 0.4168714948 0.0182997695 289.3960
|
||
|
|
127 -154.1854685028 0.166E-03 0.4169823511 0.0183031533 291.0160
|
||
|
|
137 -154.1854013558 0.157E-03 0.4165922070 0.0182909239 304.1281
|
||
|
|
143 -154.1853385948 0.152E-03 0.4163278716 0.0182754480 306.7088
|
||
|
|
154 -154.1853798218 0.139E-03 0.4166453412 0.0182787908 311.8213
|
||
|
|
158 -154.1853827525 0.135E-03 0.4166225787 0.0182808003 320.2002
|
||
|
|
162 -154.1853784970 0.133E-03 0.4166111393 0.0182795701 322.7320
|
||
|
|
167 -154.1854449338 0.134E-03 0.4169835125 0.0182920160 334.9451
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.873089 GB ] [ VIRT MEM : 11.684849 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1025.751040 s ] [ CPU TIME: 71831.929981 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 468443
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.873089 GB ] [ VIRT MEM : 11.684849 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1025.752408 s ] [ CPU TIME: 71832.027477 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 468443
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 47
|
||
|
|
* Number of tasks 518271
|
||
|
|
* Number of fragmented tasks 6948
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 5.219312342293560
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1715784055 0.681E-03 0.4062078550 0.0177403910 62.2257
|
||
|
|
4 -154.1711217806 0.790E-03 0.4043855259 0.0176229569 67.3583
|
||
|
|
6 -154.1715014076 0.683E-03 0.4061420248 0.0176975159 71.3178
|
||
|
|
7 -154.1714644164 0.560E-03 0.4066376300 0.0176569994 79.9407
|
||
|
|
8 -154.1715818131 0.490E-03 0.4070603248 0.0176867503 83.4688
|
||
|
|
9 -154.1718141328 0.508E-03 0.4080393460 0.0177391340 91.3518
|
||
|
|
11 -154.1717037251 0.493E-03 0.4075397374 0.0177114624 93.2721
|
||
|
|
12 -154.1718743205 0.460E-03 0.4082420658 0.0177504191 101.0809
|
||
|
|
15 -154.1718830980 0.428E-03 0.4076785275 0.0177767187 109.2058
|
||
|
|
19 -154.1720225210 0.385E-03 0.4081505728 0.0178136789 114.6238
|
||
|
|
20 -154.1722028926 0.380E-03 0.4091312844 0.0178478696 120.5711
|
||
|
|
22 -154.1721826118 0.357E-03 0.4085547309 0.0178629485 122.1720
|
||
|
|
24 -154.1720232718 0.335E-03 0.4080107964 0.0178211234 130.5668
|
||
|
|
27 -154.1722002569 0.290E-03 0.4088146454 0.0178618778 131.7411
|
||
|
|
28 -154.1723094898 0.301E-03 0.4093943074 0.0178832906 140.1417
|
||
|
|
29 -154.1724301359 0.313E-03 0.4099807622 0.0179076692 142.6848
|
||
|
|
32 -154.1723927585 0.288E-03 0.4095942437 0.0179083774 150.7198
|
||
|
|
34 -154.1724772794 0.280E-03 0.4102230413 0.0179177380 154.9956
|
||
|
|
37 -154.1724227971 0.250E-03 0.4101375440 0.0178993878 157.5359
|
||
|
|
38 -154.1725026374 0.256E-03 0.4105781714 0.0179135296 159.0318
|
||
|
|
39 -154.1725847734 0.255E-03 0.4108262032 0.0179365352 161.8317
|
||
|
|
42 -154.1724392782 0.234E-03 0.4100324357 0.0179088554 166.4985
|
||
|
|
43 -154.1723654075 0.241E-03 0.4096135898 0.0178952575 172.1138
|
||
|
|
47 -154.1722643976 0.226E-03 0.4091467055 0.0178731654 179.0929
|
||
|
|
48 -154.1722949967 0.223E-03 0.4092386188 0.0178823368 181.6198
|
||
|
|
50 -154.1724273614 0.236E-03 0.4098078812 0.0179132406 186.3400
|
||
|
|
53 -154.1724430159 0.217E-03 0.4098684830 0.0179172286 193.3180
|
||
|
|
55 -154.1724100756 0.211E-03 0.4096515337 0.0179125242 196.6198
|
||
|
|
60 -154.1724825518 0.197E-03 0.4101205077 0.0179233351 205.2728
|
||
|
|
68 -154.1724523801 0.183E-03 0.4100251344 0.0179162449 219.9382
|
||
|
|
69 -154.1724498891 0.180E-03 0.4099708223 0.0179167927 233.0689
|
||
|
|
92 -154.1727111286 0.171E-03 0.4111239034 0.0179755552 234.6740
|
||
|
|
93 -154.1727281557 0.170E-03 0.4112174703 0.0179785945 238.5298
|
||
|
|
95 -154.1727130001 0.165E-03 0.4111182424 0.0179764493 240.2238
|
||
|
|
96 -154.1727234781 0.163E-03 0.4111729937 0.0179787602 248.0525
|
||
|
|
104 -154.1726797826 0.154E-03 0.4110356388 0.0179675238 253.3843
|
||
|
|
105 -154.1726767143 0.153E-03 0.4110138733 0.0179671408 256.2105
|
||
|
|
115 -154.1726146767 0.141E-03 0.4107303395 0.0179530415 266.1410
|
||
|
|
118 -154.1726017726 0.140E-03 0.4106881268 0.0179494104 267.5665
|
||
|
|
123 -154.1726645202 0.139E-03 0.4109742283 0.0179625834 272.1388
|
||
|
|
126 -154.1726879156 0.137E-03 0.4111166056 0.0179667795 282.9257
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 669227
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.4294791 2.265200
|
||
|
|
# Total weight 0.4383605 2.265200
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.937984 GB ] [ VIRT MEM : 11.375526 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1311.740271 s ] [ CPU TIME: 92237.412300 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 470291
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.937984 GB ] [ VIRT MEM : 11.375526 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1311.741565 s ] [ CPU TIME: 92237.504448 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 470291
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 48
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6832924 1.463502
|
||
|
|
# Total weight 0.6974226 1.463502
|
||
|
|
* Correlation ratio 0.8557924284503914
|
||
|
|
|
||
|
|
Summary at N_det = 473215
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.10034588 -154.08887711
|
||
|
|
# Excit. (au) 0.00000000 0.01146876
|
||
|
|
# Excit. (eV) 0.00000000 0.31208106
|
||
|
|
# PT2 -0.08511802 0.00013270 -0.08376563 0.00013042
|
||
|
|
# rPT2 -0.08358874 0.00013031 -0.08228803 0.00012812
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18546390 0.00013270 -154.17264275 0.00013042
|
||
|
|
# E+rPT2 -154.18393461 0.00013031 -154.17116514 0.00012812
|
||
|
|
# Excit. (au) 0.00000000 0.00018766 0.01282115 0.00018606
|
||
|
|
# Excit. (eV) 0.00000000 0.00510655 0.34888148 0.00506300
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 473215
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 52403
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 8.095093740628169E-013
|
||
|
|
E = -154.100345876170
|
||
|
|
Variance = 0.417090060972400
|
||
|
|
PT norm = 0.135260379976139
|
||
|
|
PT2 = -8.511802256484508E-002
|
||
|
|
rPT2 = -8.358873568494932E-002
|
||
|
|
E+PT2 = -154.185463898734 +/- 1.326972682737078E-004
|
||
|
|
E+rPT2 = -154.183934611855 +/- 1.303131410906028E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.348596123515487E-012
|
||
|
|
E = -154.088877113069
|
||
|
|
Variance = 0.410911784775134
|
||
|
|
PT norm = 0.134001704653056
|
||
|
|
PT2 = -8.376563272460771E-002
|
||
|
|
rPT2 = -8.228803124233937E-002
|
||
|
|
E+PT2 = -154.172642745794 +/- 1.304238086730904E-004
|
||
|
|
E+rPT2 = -154.171165144312 +/- 1.281231704906986E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 1.146876310033917E-002 0.312081061708527
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.282115294057654E-002 0.348881478064900
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.276946754293817E-002 0.347475046209199
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.492141518886
|
||
|
|
Vee = 148.993145388029
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.948830647643
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.309356596675
|
||
|
|
Vee = 148.899091871425
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.871568005136
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0923 -154.19998996
|
||
|
|
-0.0987 -154.21847504
|
||
|
|
-0.1241 -154.20723108
|
||
|
|
-0.1568 -154.19912722
|
||
|
|
-0.2131 -154.19529958
|
||
|
|
-0.2705 -154.19314774
|
||
|
|
-0.3368 -154.19241736
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0931 -154.17806582 0.02192414 0.59658636
|
||
|
|
-0.1204 -154.17078305 0.04769199 1.29776576
|
||
|
|
-0.1542 -154.17359177 0.03363931 0.91537262
|
||
|
|
-0.2113 -154.17747738 0.02164984 0.58912233
|
||
|
|
-0.2677 -154.17917781 0.01612177 0.43869591
|
||
|
|
-0.3342 -154.18094250 0.01220524 0.33212157
|
||
|
|
-0.3864 -154.18086384 0.01155352 0.31438754
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 138313
|
||
|
|
* Number of unique alpha determinants 138313
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.859291 GB ] [ VIRT MEM : 11.384045 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1324.051344 s ] [ CPU TIME: 93097.722778 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1142215
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 1.923532001674175
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1003300780 0.000009 0.253E-02 -154.0888624462 0.000007 0.241E-02
|
||
|
|
2 -154.1096681482 0.000001 0.337E-03 -154.0975193237 0.000001 0.271E-03
|
||
|
|
3 -154.1099552121 0.000000 0.480E-04 -154.0977676199 0.000000 0.343E-04
|
||
|
|
4 -154.1100352628 0.000000 0.721E-05 -154.0978197325 0.000000 0.261E-05
|
||
|
|
5 -154.1100548706 0.000000 0.147E-05 -154.0978264077 0.000000 0.308E-06
|
||
|
|
6 -154.1100582863 0.000000 0.284E-06 -154.0978271966 0.000000 0.548E-07
|
||
|
|
7 -154.1100588782 0.000000 0.411E-07 -154.0978273289 0.000000 0.105E-07
|
||
|
|
8 -154.1100589826 0.000000 0.740E-08 -154.0978273545 0.000000 0.183E-08
|
||
|
|
9 -154.1100590012 0.000000 0.138E-08 -154.0978273592 0.000000 0.336E-09
|
||
|
|
10 -154.1100590047 0.000000 0.255E-09 -154.0978273601 0.000000 0.678E-10
|
||
|
|
11 -154.1100590053 0.000000 0.419E-10 -154.0978273603 0.000000 0.142E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.414051 GB ] [ VIRT MEM : 12.090961 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1447.819907 s ] [ CPU TIME: 101468.608258 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.290741 GB ] [ VIRT MEM : 10.814095 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1447.965752 s ] [ CPU TIME: 101474.907495 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1100590052822
|
||
|
|
* S^2 of state 1 0.1757541915259963E-11
|
||
|
|
* Energy of state 2 -154.0978273603216
|
||
|
|
* S^2 of state 2 0.1742498127322213E-14
|
||
|
|
* Saved determinants 1142215
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6832924 1.463502
|
||
|
|
# Total weight 0.7047786 1.463502
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.012657 GB ] [ VIRT MEM : 10.533245 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1464.676324 s ] [ CPU TIME: 101704.003359 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1132728
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.012657 GB ] [ VIRT MEM : 10.533245 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1464.679111 s ] [ CPU TIME: 101704.198493 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1132728
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 114
|
||
|
|
* PT2 Energy denominator -154.1100590052822
|
||
|
|
* PT2 Energy denominator -154.0978273603216
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.405666 GB ] [ VIRT MEM : 10.924507 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1465.625517 s ] [ CPU TIME: 101762.508235 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1126890
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.405666 GB ] [ VIRT MEM : 10.924507 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1465.628298 s ] [ CPU TIME: 101762.705647 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1126890
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 113
|
||
|
|
* Number of tasks 1251915
|
||
|
|
* Number of fragmented tasks 8776
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 12.57296972088516
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1851369425 0.143E-02 0.3782757736 0.0156329479 147.4083
|
||
|
|
4 -154.1845259011 0.114E-02 0.3741751044 0.0155445839 152.9802
|
||
|
|
5 -154.1848349871 0.936E-03 0.3752838109 0.0156183983 159.9087
|
||
|
|
6 -154.1849538534 0.763E-03 0.3760125300 0.0156458256 178.2268
|
||
|
|
8 -154.1852320570 0.695E-03 0.3781182632 0.0156782597 184.9234
|
||
|
|
9 -154.1854631504 0.667E-03 0.3796602047 0.0157129736 216.2110
|
||
|
|
13 -154.1852290226 0.439E-03 0.3793279600 0.0156376389 238.8491
|
||
|
|
18 -154.1856641711 0.383E-03 0.3818894336 0.0157106138 254.7102
|
||
|
|
19 -154.1855986940 0.369E-03 0.3815752765 0.0157008001 265.8300
|
||
|
|
20 -154.1854599609 0.377E-03 0.3806444606 0.0156821104 285.8307
|
||
|
|
28 -154.1855757694 0.366E-03 0.3808249225 0.0157249830 296.9805
|
||
|
|
29 -154.1856486284 0.360E-03 0.3812856281 0.0157353124 312.0656
|
||
|
|
30 -154.1856980115 0.332E-03 0.3814078769 0.0157513125 327.8671
|
||
|
|
32 -154.1858072728 0.326E-03 0.3818718613 0.0157780756 331.7155
|
||
|
|
34 -154.1859590092 0.321E-03 0.3825271914 0.0158125164 355.8724
|
||
|
|
39 -154.1861523448 0.303E-03 0.3835904838 0.0158469477 359.4312
|
||
|
|
41 -154.1862309055 0.321E-03 0.3840500267 0.0158602195 362.7972
|
||
|
|
42 -154.1862417683 0.314E-03 0.3842012519 0.0158591221 369.3541
|
||
|
|
43 -154.1862766910 0.308E-03 0.3843353923 0.0158680228 387.9840
|
||
|
|
50 -154.1864182888 0.288E-03 0.3851629882 0.0158909734 405.7501
|
||
|
|
54 -154.1863795916 0.277E-03 0.3849380706 0.0158833589 410.4933
|
||
|
|
55 -154.1864192346 0.275E-03 0.3851390385 0.0158913266 413.5581
|
||
|
|
61 -154.1863235597 0.258E-03 0.3845537379 0.0158759807 429.8713
|
||
|
|
62 -154.1863651952 0.257E-03 0.3846838194 0.0158871683 431.7451
|
||
|
|
63 -154.1863464526 0.252E-03 0.3843739538 0.0158922357 444.6317
|
||
|
|
68 -154.1865205362 0.254E-03 0.3853387069 0.0159240786 457.3591
|
||
|
|
78 -154.1864675817 0.229E-03 0.3849859065 0.0159171261 467.6125
|
||
|
|
82 -154.1863981863 0.223E-03 0.3846451001 0.0159024547 505.6671
|
||
|
|
96 -154.1863633823 0.209E-03 0.3844877286 0.0158932528 514.6138
|
||
|
|
101 -154.1864382790 0.207E-03 0.3850401488 0.0159018812 546.0281
|
||
|
|
115 -154.1864180377 0.191E-03 0.3848583483 0.0159006164 551.4221
|
||
|
|
122 -154.1863954471 0.182E-03 0.3847278458 0.0158966064 558.9156
|
||
|
|
123 -154.1863994651 0.181E-03 0.3847650960 0.0158966032 567.8771
|
||
|
|
124 -154.1864228341 0.181E-03 0.3848915282 0.0159008378 603.0236
|
||
|
|
137 -154.1864240231 0.164E-03 0.3848718496 0.0159032262 607.8835
|
||
|
|
143 -154.1864572303 0.161E-03 0.3850729311 0.0159082812 610.0842
|
||
|
|
151 -154.1863648209 0.156E-03 0.3846660863 0.0158868958 628.2433
|
||
|
|
155 -154.1863576859 0.153E-03 0.3846681967 0.0158842732 636.4393
|
||
|
|
157 -154.1863664955 0.151E-03 0.3846814456 0.0158871217 639.8334
|
||
|
|
158 -154.1863750528 0.150E-03 0.3847527245 0.0158877986 644.1155
|
||
|
|
165 -154.1863785710 0.141E-03 0.3847035271 0.0158911355 664.7703
|
||
|
|
170 -154.1863282910 0.137E-03 0.3844174601 0.0158819457 665.8176
|
||
|
|
172 -154.1863318519 0.137E-03 0.3844329732 0.0158826826 676.9798
|
||
|
|
182 -154.1863326008 0.134E-03 0.3845530055 0.0158779877 684.8325
|
||
|
|
188 -154.1863146572 0.131E-03 0.3844801859 0.0158737582 687.2695
|
||
|
|
192 -154.1863098483 0.128E-03 0.3844478346 0.0158732524 692.4460
|
||
|
|
198 -154.1863017433 0.124E-03 0.3843943038 0.0158723600 700.0462
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.548824 GB ] [ VIRT MEM : 11.839085 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2170.840044 s ] [ CPU TIME: 151878.271650 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1127691
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.548824 GB ] [ VIRT MEM : 11.839085 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2170.842876 s ] [ CPU TIME: 151878.472196 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1127691
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 113
|
||
|
|
* Number of tasks 1236755
|
||
|
|
* Number of fragmented tasks 7529
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 12.57300931800157
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1698008342 0.144E-02 0.3638367507 0.0149614003 147.6963
|
||
|
|
4 -154.1703817169 0.126E-02 0.3661850943 0.0151080524 166.7292
|
||
|
|
6 -154.1717071781 0.120E-02 0.3737332386 0.0153356941 176.8260
|
||
|
|
7 -154.1719975546 0.109E-02 0.3746229856 0.0154123819 178.4652
|
||
|
|
8 -154.1721113817 0.946E-03 0.3750800287 0.0154353325 201.6642
|
||
|
|
9 -154.1723495927 0.873E-03 0.3763638632 0.0154778842 215.7516
|
||
|
|
12 -154.1728681825 0.700E-03 0.3789760152 0.0155847111 240.1892
|
||
|
|
18 -154.1729668989 0.580E-03 0.3794200631 0.0156056583 261.0623
|
||
|
|
19 -154.1729652993 0.539E-03 0.3795969839 0.0155982364 262.9545
|
||
|
|
22 -154.1727887818 0.469E-03 0.3789097892 0.0155509014 267.9766
|
||
|
|
24 -154.1728857549 0.438E-03 0.3794618723 0.0155689639 289.4543
|
||
|
|
27 -154.1729824313 0.416E-03 0.3801407720 0.0155848069 293.3980
|
||
|
|
28 -154.1729377769 0.403E-03 0.3799253573 0.0155776095 313.2257
|
||
|
|
29 -154.1729872422 0.392E-03 0.3801477047 0.0155894670 319.8117
|
||
|
|
30 -154.1729841384 0.371E-03 0.3800859999 0.0155903991 329.8652
|
||
|
|
32 -154.1729013243 0.357E-03 0.3795848055 0.0155782247 337.3854
|
||
|
|
34 -154.1729981444 0.341E-03 0.3799374617 0.0156016483 344.9622
|
||
|
|
36 -154.1730523248 0.322E-03 0.3799828376 0.0156214021 348.9465
|
||
|
|
38 -154.1729003201 0.354E-03 0.3791675945 0.0155932460 359.9909
|
||
|
|
42 -154.1729221687 0.321E-03 0.3792781572 0.0155979788 372.7242
|
||
|
|
43 -154.1729650993 0.317E-03 0.3794406309 0.0156084025 390.6916
|
||
|
|
51 -154.1730731795 0.271E-03 0.3801867561 0.0156224963 402.5267
|
||
|
|
55 -154.1730631442 0.247E-03 0.3802482086 0.0156151183 405.8952
|
||
|
|
60 -154.1730772541 0.233E-03 0.3803401083 0.0156169136 413.6517
|
||
|
|
62 -154.1730284763 0.225E-03 0.3801463990 0.0156055808 426.7122
|
||
|
|
63 -154.1730359433 0.222E-03 0.3801324374 0.0156088355 435.5822
|
||
|
|
69 -154.1731236506 0.217E-03 0.3806291042 0.0156230413 450.5092
|
||
|
|
73 -154.1730979497 0.209E-03 0.3804792906 0.0156183384 456.4012
|
||
|
|
83 -154.1729762948 0.204E-03 0.3796701522 0.0156002586 459.3959
|
||
|
|
84 -154.1729589582 0.202E-03 0.3795739585 0.0155968242 472.2943
|
||
|
|
87 -154.1729442607 0.195E-03 0.3794368091 0.0155959137 499.0792
|
||
|
|
104 -154.1728458838 0.171E-03 0.3790967272 0.0155694765 501.7102
|
||
|
|
107 -154.1728399846 0.168E-03 0.3789820286 0.0155713168 524.8732
|
||
|
|
113 -154.1728458743 0.158E-03 0.3789852049 0.0155736194 528.9852
|
||
|
|
115 -154.1728711686 0.157E-03 0.3790968787 0.0155794330 535.6773
|
||
|
|
118 -154.1728621739 0.156E-03 0.3791192538 0.0155748693 570.6802
|
||
|
|
131 -154.1728820070 0.147E-03 0.3791336157 0.0155808761 573.4529
|
||
|
|
132 -154.1729051023 0.143E-03 0.3792492026 0.0155860364 577.3871
|
||
|
|
146 -154.1729843012 0.138E-03 0.3796102039 0.0156030110 588.3285
|
||
|
|
149 -154.1729744932 0.138E-03 0.3795548670 0.0156008968 596.7926
|
||
|
|
151 -154.1729891849 0.137E-03 0.3796630674 0.0156027176 610.5643
|
||
|
|
156 -154.1730294927 0.131E-03 0.3798913100 0.0156103165 621.0735
|
||
|
|
163 -154.1730603351 0.128E-03 0.3800303864 0.0156175166 632.0144
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 1615335
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.6832924 1.463502
|
||
|
|
# Total weight 0.7047786 1.463502
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.994576 GB ] [ VIRT MEM : 11.928947 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2809.990758 s ] [ CPU TIME: 197281.060697 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1132728
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.994576 GB ] [ VIRT MEM : 11.928947 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2809.993542 s ] [ CPU TIME: 197281.261360 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1132728
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 114
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.042157 0.9595482
|
||
|
|
# Total weight 1.074928 0.9595482
|
||
|
|
* Correlation ratio 0.8707518761192844
|
||
|
|
|
||
|
|
Summary at N_det = 1142215
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.11005901 -154.09782736
|
||
|
|
# Excit. (au) 0.00000000 0.01223164
|
||
|
|
# Excit. (eV) 0.00000000 0.33284014
|
||
|
|
# PT2 -0.07626426 0.00012440 -0.07521680 0.00012467
|
||
|
|
# rPT2 -0.07507228 0.00012246 -0.07406044 0.00012275
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18632327 0.00012440 -154.17304416 0.00012467
|
||
|
|
# E+rPT2 -154.18513129 0.00012246 -154.17188780 0.00012275
|
||
|
|
# Excit. (au) 0.00000000 0.00017593 0.01327911 0.00017612
|
||
|
|
# Excit. (eV) 0.00000000 0.00478735 0.36134315 0.00479242
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 1142215
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 95949
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.757541915259963E-012
|
||
|
|
E = -154.110059005282
|
||
|
|
Variance = 0.384474419521325
|
||
|
|
PT norm = 0.126007031993502
|
||
|
|
PT2 = -7.626426332483072E-002
|
||
|
|
rPT2 = -7.507228272776578E-002
|
||
|
|
E+PT2 = -154.186323268607 +/- 1.244025003058540E-004
|
||
|
|
E+rPT2 = -154.185131288010 +/- 1.224581378990560E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.742498127322213E-015
|
||
|
|
E = -154.097827360322
|
||
|
|
Variance = 0.379965808804253
|
||
|
|
PT norm = 0.124955018185652
|
||
|
|
PT2 = -7.521679758040063E-002
|
||
|
|
rPT2 = -7.406043596184091E-002
|
||
|
|
E+PT2 = -154.173044157902 +/- 1.246659045328621E-004
|
||
|
|
E+rPT2 = -154.171887796283 +/- 1.227493264308665E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 1.223164496059326E-002 0.332840142598359
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.327911070502334E-002 0.361343148438229
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.324349172651296E-002 0.360373906286025
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.496071894895
|
||
|
|
Vee = 148.968846305317
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.967346977251
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.312449547912
|
||
|
|
Vee = 148.881003159978
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.883799420568
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0836 -154.19567995
|
||
|
|
-0.0923 -154.19771736
|
||
|
|
-0.0987 -154.20821508
|
||
|
|
-0.1241 -154.20581536
|
||
|
|
-0.1568 -154.19983046
|
||
|
|
-0.2131 -154.19628162
|
||
|
|
-0.2705 -154.19416153
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0823 -154.17839272 0.01728723 0.47040963
|
||
|
|
-0.0931 -154.17821231 0.01950505 0.53075965
|
||
|
|
-0.1204 -154.17259086 0.03562422 0.96938483
|
||
|
|
-0.1542 -154.17407461 0.03174075 0.86371023
|
||
|
|
-0.2113 -154.17709955 0.02273091 0.61853976
|
||
|
|
-0.2677 -154.17861074 0.01767088 0.48084921
|
||
|
|
-0.3342 -154.18020023 0.01396130 0.37990650
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 295436
|
||
|
|
* Number of unique alpha determinants 295436
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.053013 GB ] [ VIRT MEM : 11.453213 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2857.034868 s ] [ CPU TIME: 200557.843078 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 2756794
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 4.528957802802324
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1100233949 0.000016 0.195E-02 -154.0977855089 0.000027 0.174E-02
|
||
|
|
2 -154.1174595910 0.000001 0.232E-03 -154.1043919379 0.000002 0.183E-03
|
||
|
|
3 -154.1176768024 0.000000 0.367E-04 -154.1045640850 0.000000 0.232E-04
|
||
|
|
4 -154.1177354049 0.000000 0.606E-05 -154.1046000596 0.000000 0.187E-05
|
||
|
|
5 -154.1177521219 0.000000 0.173E-05 -154.1046052509 0.000000 0.318E-06
|
||
|
|
6 -154.1177556140 0.000000 0.326E-06 -154.1046060499 0.000000 0.633E-07
|
||
|
|
7 -154.1177563002 0.000000 0.477E-07 -154.1046062008 0.000000 0.117E-07
|
||
|
|
8 -154.1177564224 0.000000 0.949E-08 -154.1046062304 0.000000 0.244E-08
|
||
|
|
9 -154.1177564463 0.000000 0.208E-08 -154.1046062363 0.000000 0.512E-09
|
||
|
|
10 -154.1177564514 0.000000 0.483E-09 -154.1046062375 0.000000 0.110E-09
|
||
|
|
11 -154.1177564527 0.000000 0.103E-09 -154.1046062378 0.000000 0.237E-10
|
||
|
|
12 -154.1177564529 0.000000 0.186E-10 -154.1046062379 0.000000 0.456E-11
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.929169 GB ] [ VIRT MEM : 14.567238 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3397.701606 s ] [ CPU TIME: 237442.234312 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.094795 GB ] [ VIRT MEM : 11.486172 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3398.031990 s ] [ CPU TIME: 237449.248232 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1177564529127
|
||
|
|
* S^2 of state 1 0.1450025960382917E-11
|
||
|
|
* Energy of state 2 -154.1046062378659
|
||
|
|
* S^2 of state 2 0.7277638168990332E-13
|
||
|
|
* Saved determinants 2756794
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.042157 0.9595482
|
||
|
|
# Total weight 1.082712 0.9595482
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.447239 GB ] [ VIRT MEM : 10.850403 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3439.276088 s ] [ CPU TIME: 237953.577174 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2727830
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.447239 GB ] [ VIRT MEM : 10.850403 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3439.282561 s ] [ CPU TIME: 237954.042833 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2727830
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 273
|
||
|
|
* PT2 Energy denominator -154.1177564529127
|
||
|
|
* PT2 Energy denominator -154.1046062378659
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.381462 GB ] [ VIRT MEM : 11.780910 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3441.546109 s ] [ CPU TIME: 238058.605020 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2712592
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.381462 GB ] [ VIRT MEM : 11.780910 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3441.552480 s ] [ CPU TIME: 238059.062948 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2712592
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 272
|
||
|
|
* Number of tasks 2968406
|
||
|
|
* Number of fragmented tasks 9306
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 28.07173764646053
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1866778424 0.184E-02 0.3562885176 0.0139640963 381.4686
|
||
|
|
6 -154.1873066189 0.844E-03 0.3599983203 0.0140689648 385.0356
|
||
|
|
7 -154.1875062429 0.737E-03 0.3607817988 0.0141191993 401.4962
|
||
|
|
8 -154.1871403060 0.677E-03 0.3580373617 0.0140887096 485.0222
|
||
|
|
9 -154.1875358430 0.731E-03 0.3603552083 0.0141509915 521.6405
|
||
|
|
12 -154.1871860990 0.534E-03 0.3583095465 0.0140861200 527.2334
|
||
|
|
13 -154.1871164567 0.514E-03 0.3578918539 0.0140740764 569.0469
|
||
|
|
14 -154.1871183013 0.470E-03 0.3579007724 0.0140759049 590.3112
|
||
|
|
15 -154.1873018148 0.519E-03 0.3587932394 0.0141120295 599.3283
|
||
|
|
17 -154.1873972441 0.480E-03 0.3591969558 0.0141324532 605.4265
|
||
|
|
18 -154.1874710043 0.463E-03 0.3596926705 0.0141432277 635.4756
|
||
|
|
19 -154.1873640428 0.451E-03 0.3590161797 0.0141288455 665.6255
|
||
|
|
20 -154.1874619816 0.439E-03 0.3595260252 0.0141497288 703.2986
|
||
|
|
26 -154.1873549440 0.395E-03 0.3586621659 0.0141387707 736.7532
|
||
|
|
27 -154.1873978697 0.382E-03 0.3589075804 0.0141460167 754.9896
|
||
|
|
28 -154.1873846032 0.369E-03 0.3588881028 0.0141405043 797.5995
|
||
|
|
30 -154.1874249386 0.359E-03 0.3592644076 0.0141438706 831.4665
|
||
|
|
32 -154.1873884418 0.348E-03 0.3590651101 0.0141359722 844.7106
|
||
|
|
34 -154.1877953997 0.436E-03 0.3611127531 0.0142178380 886.8686
|
||
|
|
36 -154.1876814329 0.422E-03 0.3604479075 0.0141971044 897.4145
|
||
|
|
41 -154.1877461846 0.396E-03 0.3606822079 0.0142152817 926.0118
|
||
|
|
42 -154.1878348295 0.396E-03 0.3611428168 0.0142326537 978.5635
|
||
|
|
48 -154.1877554512 0.360E-03 0.3607714618 0.0142160272 1006.6255
|
||
|
|
53 -154.1877427030 0.337E-03 0.3608095397 0.0142104330 1012.0975
|
||
|
|
55 -154.1877516767 0.323E-03 0.3609546620 0.0142079954 1068.6046
|
||
|
|
63 -154.1876777880 0.286E-03 0.3606259568 0.0141917066 1073.8965
|
||
|
|
68 -154.1877130881 0.274E-03 0.3608132542 0.0141984988 1088.3235
|
||
|
|
69 -154.1877610701 0.274E-03 0.3610961603 0.0142069130 1105.4712
|
||
|
|
71 -154.1876815205 0.272E-03 0.3607498793 0.0141891083 1128.4990
|
||
|
|
74 -154.1876676179 0.265E-03 0.3606292785 0.0141888313 1162.9775
|
||
|
|
82 -154.1876214144 0.243E-03 0.3606290021 0.0141718154 1175.7396
|
||
|
|
91 -154.1876408729 0.225E-03 0.3606539622 0.0141792749 1181.0822
|
||
|
|
92 -154.1876050546 0.226E-03 0.3604411751 0.0141728911 1184.1975
|
||
|
|
93 -154.1876585629 0.222E-03 0.3607274354 0.0141823947 1217.0799
|
||
|
|
101 -154.1875753951 0.212E-03 0.3602388687 0.0141688077 1258.5975
|
||
|
|
109 -154.1875878017 0.200E-03 0.3602916976 0.0141716758 1273.9795
|
||
|
|
113 -154.1876072490 0.195E-03 0.3604341041 0.0141743126 1281.4334
|
||
|
|
118 -154.1876246516 0.186E-03 0.3604066866 0.0141814569 1290.0972
|
||
|
|
120 -154.1875986377 0.185E-03 0.3602422809 0.0141770616 1293.5098
|
||
|
|
124 -154.1875872168 0.181E-03 0.3601271535 0.0141773772 1315.9917
|
||
|
|
125 -154.1875820742 0.180E-03 0.3601217637 0.0141754452 1338.9465
|
||
|
|
128 -154.1875665178 0.177E-03 0.3600489817 0.0141717394 1344.5815
|
||
|
|
133 -154.1875932612 0.174E-03 0.3602259961 0.0141747825 1345.7795
|
||
|
|
134 -154.1875936252 0.173E-03 0.3602274337 0.0141750128 1365.4012
|
||
|
|
136 -154.1876114737 0.175E-03 0.3603298183 0.0141780540 1401.5265
|
||
|
|
145 -154.1875835105 0.176E-03 0.3601820465 0.0141730948 1407.5627
|
||
|
|
147 -154.1875827396 0.174E-03 0.3602034065 0.0141720572 1424.0595
|
||
|
|
148 -154.1875956430 0.173E-03 0.3602492241 0.0141753255 1431.7245
|
||
|
|
153 -154.1876350629 0.171E-03 0.3604755637 0.0141827307 1442.1925
|
||
|
|
154 -154.1876261615 0.170E-03 0.3604345997 0.0141808442 1448.4476
|
||
|
|
155 -154.1876278068 0.169E-03 0.3604291348 0.0141814596 1457.3023
|
||
|
|
156 -154.1876309930 0.168E-03 0.3604546080 0.0141817223 1496.7298
|
||
|
|
169 -154.1875882288 0.158E-03 0.3602649555 0.0141723297 1500.5615
|
||
|
|
170 -154.1875997610 0.157E-03 0.3602959401 0.0141756954 1514.2494
|
||
|
|
171 -154.1876031164 0.156E-03 0.3603030385 0.0141767542 1531.0885
|
||
|
|
174 -154.1876177473 0.156E-03 0.3603869573 0.0141793657 1536.2325
|
||
|
|
176 -154.1876044010 0.151E-03 0.3603210639 0.0141762588 1543.2036
|
||
|
|
181 -154.1875871970 0.148E-03 0.3602345245 0.0141724941 1554.2446
|
||
|
|
182 -154.1875889840 0.147E-03 0.3602546440 0.0141725270 1562.8783
|
||
|
|
187 -154.1875658472 0.144E-03 0.3601773288 0.0141665628 1579.8595
|
||
|
|
188 -154.1875803684 0.144E-03 0.3602532512 0.0141694644 1589.9909
|
||
|
|
193 -154.1875994270 0.146E-03 0.3603387479 0.0141741653 1603.7735
|
||
|
|
197 -154.1876096845 0.145E-03 0.3604120000 0.0141755422 1622.9391
|
||
|
|
202 -154.1876228062 0.144E-03 0.3604713241 0.0141782719 1642.9166
|
||
|
|
213 -154.1876046559 0.139E-03 0.3604333101 0.0141734196 1651.8690
|
||
|
|
214 -154.1876115860 0.138E-03 0.3604663581 0.0141749071 1662.8584
|
||
|
|
220 -154.1876351150 0.137E-03 0.3605691137 0.0141800836 1691.5470
|
||
|
|
229 -154.1876198996 0.133E-03 0.3605108970 0.0141765741 1704.1624
|
||
|
|
232 -154.1875981731 0.132E-03 0.3604023856 0.0141721883 1712.7489
|
||
|
|
234 -154.1876058106 0.131E-03 0.3604433495 0.0141736492 1715.2484
|
||
|
|
244 -154.1876272146 0.127E-03 0.3605842119 0.0141769793 1743.0943
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.896149 GB ] [ VIRT MEM : 13.788010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5196.857191 s ] [ CPU TIME: 362642.008511 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2713623
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.896149 GB ] [ VIRT MEM : 13.788010 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5196.863423 s ] [ CPU TIME: 362642.456503 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2713623
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 272
|
||
|
|
* Number of tasks 2934393
|
||
|
|
* Number of fragmented tasks 7806
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 28.07178861353546
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1748882934 0.871E-03 0.3609862028 0.0142873474 355.7835
|
||
|
|
4 -154.1745436391 0.637E-03 0.3593770376 0.0142195017 364.4516
|
||
|
|
5 -154.1736942530 0.106E-02 0.3546666723 0.0140643910 396.4286
|
||
|
|
6 -154.1729636659 0.116E-02 0.3502878108 0.0139406937 428.6131
|
||
|
|
7 -154.1726225478 0.100E-02 0.3484780373 0.0138728938 447.3176
|
||
|
|
8 -154.1727531217 0.872E-03 0.3496834419 0.0138807275 476.9496
|
||
|
|
9 -154.1727689088 0.760E-03 0.3502078564 0.0138693896 513.0927
|
||
|
|
12 -154.1729548951 0.599E-03 0.3514411668 0.0138996801 585.3286
|
||
|
|
17 -154.1734672214 0.560E-03 0.3547724497 0.0139807136 598.2247
|
||
|
|
18 -154.1731986496 0.569E-03 0.3534154473 0.0139274485 637.9634
|
||
|
|
20 -154.1733544966 0.529E-03 0.3541273886 0.0139618801 682.0336
|
||
|
|
24 -154.1734541271 0.436E-03 0.3547177054 0.0139783576 714.6226
|
||
|
|
27 -154.1734120752 0.399E-03 0.3545373348 0.0139679107 750.7015
|
||
|
|
29 -154.1734269526 0.385E-03 0.3546232447 0.0139711680 779.6556
|
||
|
|
30 -154.1733651831 0.377E-03 0.3542596348 0.0139612002 798.9246
|
||
|
|
32 -154.1733912893 0.355E-03 0.3545344470 0.0139639349 810.2316
|
||
|
|
33 -154.1733678087 0.345E-03 0.3543266084 0.0139627324 821.2955
|
||
|
|
34 -154.1734179449 0.336E-03 0.3546166424 0.0139726225 823.5869
|
||
|
|
35 -154.1734810794 0.333E-03 0.3550409817 0.0139818325 837.1567
|
||
|
|
36 -154.1734607188 0.309E-03 0.3549442054 0.0139770460 850.8318
|
||
|
|
37 -154.1734594625 0.300E-03 0.3549150687 0.0139780037 854.0276
|
||
|
|
41 -154.1733998692 0.270E-03 0.3546317945 0.0139663206 901.6384
|
||
|
|
42 -154.1733950524 0.268E-03 0.3546348098 0.0139641677 912.8556
|
||
|
|
43 -154.1733956066 0.261E-03 0.3546278774 0.0139641822 915.9465
|
||
|
|
45 -154.1733692460 0.250E-03 0.3544541888 0.0139599428 962.6626
|
||
|
|
47 -154.1733339654 0.242E-03 0.3542804002 0.0139530371 977.0628
|
||
|
|
51 -154.1732882309 0.236E-03 0.3538904234 0.0139499533 980.8831
|
||
|
|
55 -154.1734334177 0.256E-03 0.3547122963 0.0139745409 998.4731
|
||
|
|
59 -154.1734149609 0.245E-03 0.3545710834 0.0139714326 1049.0866
|
||
|
|
60 -154.1734111553 0.241E-03 0.3545317293 0.0139715501 1056.6873
|
||
|
|
75 -154.1735660215 0.254E-03 0.3552302787 0.0140054888 1067.1016
|
||
|
|
77 -154.1736071544 0.250E-03 0.3554589076 0.0140126836 1076.7140
|
||
|
|
78 -154.1735764330 0.249E-03 0.3553151217 0.0140062453 1081.2018
|
||
|
|
81 -154.1735958166 0.243E-03 0.3554902878 0.0140075267 1099.3130
|
||
|
|
86 -154.1736484233 0.238E-03 0.3556866257 0.0140212276 1139.9684
|
||
|
|
92 -154.1735215360 0.229E-03 0.3550231476 0.0139966448 1154.7495
|
||
|
|
93 -154.1735171981 0.226E-03 0.3550350606 0.0139945931 1163.1518
|
||
|
|
97 -154.1735129931 0.225E-03 0.3549925072 0.0139949584 1183.0907
|
||
|
|
103 -154.1735113547 0.211E-03 0.3549967438 0.0139943911 1196.1776
|
||
|
|
105 -154.1735990588 0.219E-03 0.3553985011 0.0140132651 1210.3181
|
||
|
|
112 -154.1736579196 0.210E-03 0.3558335587 0.0140202008 1224.0168
|
||
|
|
114 -154.1736738504 0.206E-03 0.3559134557 0.0140236174 1243.0037
|
||
|
|
118 -154.1736647384 0.204E-03 0.3558307142 0.0140230156 1246.7214
|
||
|
|
120 -154.1736599172 0.201E-03 0.3557980061 0.0140223878 1260.5721
|
||
|
|
125 -154.1736568227 0.193E-03 0.3558325673 0.0140203575 1275.7786
|
||
|
|
126 -154.1736484753 0.192E-03 0.3557707727 0.0140191750 1277.8916
|
||
|
|
127 -154.1736429805 0.191E-03 0.3557417539 0.0140179967 1312.4756
|
||
|
|
136 -154.1736223725 0.191E-03 0.3555610271 0.0140158118 1320.9486
|
||
|
|
139 -154.1735967490 0.185E-03 0.3554240890 0.0140108218 1333.3217
|
||
|
|
141 -154.1736309933 0.184E-03 0.3556093080 0.0140172676 1357.9823
|
||
|
|
147 -154.1736195263 0.176E-03 0.3556377165 0.0140119918 1391.1716
|
||
|
|
156 -154.1736411065 0.168E-03 0.3557743088 0.0140155165 1400.2616
|
||
|
|
158 -154.1736729931 0.168E-03 0.3560115777 0.0140190403 1412.2606
|
||
|
|
162 -154.1736812336 0.165E-03 0.3560838725 0.0140197746 1427.3228
|
||
|
|
165 -154.1737258598 0.167E-03 0.3563403131 0.0140274763 1433.2916
|
||
|
|
168 -154.1736899986 0.166E-03 0.3561449673 0.0140205773 1441.3960
|
||
|
|
169 -154.1736664851 0.167E-03 0.3560132702 0.0140161952 1454.3979
|
||
|
|
170 -154.1736606450 0.166E-03 0.3559968284 0.0140146358 1465.6060
|
||
|
|
171 -154.1736817511 0.166E-03 0.3560820144 0.0140198321 1476.3150
|
||
|
|
172 -154.1736920014 0.165E-03 0.3561390580 0.0140216888 1479.2975
|
||
|
|
176 -154.1737052925 0.160E-03 0.3561972174 0.0140248344 1483.7476
|
||
|
|
182 -154.1737300875 0.159E-03 0.3563178814 0.0140302471 1491.5851
|
||
|
|
186 -154.1737435342 0.157E-03 0.3564465411 0.0140307429 1527.0658
|
||
|
|
195 -154.1737393293 0.150E-03 0.3564165222 0.0140303502 1531.5745
|
||
|
|
198 -154.1737165028 0.149E-03 0.3563060538 0.0140255054 1559.2716
|
||
|
|
201 -154.1737004388 0.146E-03 0.3562547518 0.0140215542 1603.5767
|
||
|
|
220 -154.1736771623 0.138E-03 0.3561337900 0.0140168047 1608.8871
|
||
|
|
226 -154.1736642092 0.136E-03 0.3560359550 0.0140151863 1622.3763
|
||
|
|
227 -154.1736652306 0.135E-03 0.3560343151 0.0140156884 1632.1837
|
||
|
|
234 -154.1736849130 0.132E-03 0.3560798370 0.0140216769 1645.8321
|
||
|
|
241 -154.1737042797 0.129E-03 0.3562115446 0.0140245558 1647.0276
|
||
|
|
244 -154.1736935720 0.128E-03 0.3561402412 0.0140229343 1660.0956
|
||
|
|
248 -154.1736792520 0.127E-03 0.3560603881 0.0140203012 1669.5896
|
||
|
|
253 -154.1736519882 0.126E-03 0.3559479183 0.0140142240 1674.3750
|
||
|
|
254 -154.1736302440 0.125E-03 0.3558100604 0.0140107133 1675.9150
|
||
|
|
255 -154.1736248746 0.124E-03 0.3557732526 0.0140099105 1690.0184
|
||
|
|
258 -154.1736169181 0.124E-03 0.3557373363 0.0140082042 1696.8105
|
||
|
|
259 -154.1736303974 0.124E-03 0.3558000018 0.0140110820 1699.3662
|
||
|
|
260 -154.1736348987 0.123E-03 0.3558182197 0.0140121561 1717.2448
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 3898695
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.042157 0.9595482
|
||
|
|
# Total weight 1.082712 0.9595482
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.347973 GB ] [ VIRT MEM : 13.885712 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6927.021997 s ] [ CPU TIME: 485385.610054 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2727830
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.347973 GB ] [ VIRT MEM : 13.885712 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6927.028210 s ] [ CPU TIME: 485386.056898 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2727830
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 273
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.085604 0.9211459
|
||
|
|
# Total weight 1.127850 0.9211459
|
||
|
|
* Correlation ratio 0.8817058198718550
|
||
|
|
|
||
|
|
Summary at N_det = 2756794
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.11775645 -154.10460624
|
||
|
|
# Excit. (au) 0.00000000 0.01315022
|
||
|
|
# Excit. (eV) 0.00000000 0.35783572
|
||
|
|
# PT2 -0.06986548 0.00012686 -0.06903373 0.00012455
|
||
|
|
# rPT2 -0.06888892 0.00012509 -0.06807971 0.00012283
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18762194 0.00012686 -154.17363997 0.00012455
|
||
|
|
# E+rPT2 -154.18664537 0.00012509 -154.17268595 0.00012283
|
||
|
|
# Excit. (au) 0.00000000 0.00017941 0.01398197 0.00017779
|
||
|
|
# Excit. (eV) 0.00000000 0.00488205 0.38046896 0.00483778
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 2756794
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 175884
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.450025960382917E-012
|
||
|
|
E = -154.117756452913
|
||
|
|
Variance = 0.360558006376036
|
||
|
|
PT norm = 0.119062825489808
|
||
|
|
PT2 = -6.986548427194342E-002
|
||
|
|
rPT2 = -6.888891797337171E-002
|
||
|
|
E+PT2 = -154.187621937185 +/- 1.268633735602970E-004
|
||
|
|
E+rPT2 = -154.186645370886 +/- 1.250901017303922E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 7.277638168990332E-014
|
||
|
|
E = -154.104606237866
|
||
|
|
Variance = 0.355843879879035
|
||
|
|
PT norm = 0.118377324613534
|
||
|
|
PT2 = -6.903372834211752E-002
|
||
|
|
rPT2 = -6.807971430353725E-002
|
||
|
|
E+PT2 = -154.173639966208 +/- 1.245522218715438E-004
|
||
|
|
E+rPT2 = -154.172685952169 +/- 1.228309680575683E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 1.315021504680658E-002 0.357835717557150
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.398197097663248E-002 0.380468958072403
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.395941871663808E-002 0.379855279580538
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.503247504438
|
||
|
|
Vee = 148.953146353120
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.982525091360
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.311134404108
|
||
|
|
Vee = 148.863394281694
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.893314277504
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0751 -154.20351378
|
||
|
|
-0.0836 -154.19902201
|
||
|
|
-0.0923 -154.19898107
|
||
|
|
-0.0987 -154.20571514
|
||
|
|
-0.1241 -154.20508019
|
||
|
|
-0.1568 -154.20036844
|
||
|
|
-0.2131 -154.19707188
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0741 -154.18177152 0.02174227 0.59163741
|
||
|
|
-0.0823 -154.17983332 0.01918869 0.52215110
|
||
|
|
-0.0931 -154.17903386 0.01994721 0.54279133
|
||
|
|
-0.1204 -154.17406283 0.03165231 0.86130352
|
||
|
|
-0.1542 -154.17472151 0.03035868 0.82610217
|
||
|
|
-0.2113 -154.17709664 0.02327181 0.63325841
|
||
|
|
-0.2677 -154.17840860 0.01866328 0.50785384
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 599572
|
||
|
|
* Number of unique alpha determinants 599572
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.570515 GB ] [ VIRT MEM : 15.196514 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 7127.280119 s ] [ CPU TIME: 499188.656734 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 6652212
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 10.59353913739324
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1176827650 0.000028 0.156E-02 -154.1045054557 0.000036 0.149E-02
|
||
|
|
2 -154.1239908502 0.000002 0.162E-03 -154.1105502780 0.000002 0.160E-03
|
||
|
|
3 -154.1241465163 0.000000 0.195E-04 -154.1106919906 0.000000 0.156E-04
|
||
|
|
4 -154.1241761357 0.000000 0.165E-05 -154.1107173220 0.000000 0.956E-06
|
||
|
|
5 -154.1241801956 0.000000 0.517E-06 -154.1107198837 0.000000 0.178E-06
|
||
|
|
6 -154.1241812237 0.000000 0.987E-07 -154.1107202960 0.000000 0.329E-07
|
||
|
|
7 -154.1241814724 0.000000 0.163E-07 -154.1107203759 0.000000 0.611E-08
|
||
|
|
8 -154.1241815154 0.000000 0.356E-08 -154.1107203914 0.000000 0.130E-08
|
||
|
|
9 -154.1241815240 0.000000 0.725E-09 -154.1107203947 0.000000 0.278E-09
|
||
|
|
10 -154.1241815259 0.000000 0.162E-09 -154.1107203954 0.000000 0.741E-10
|
||
|
|
11 -154.1241815263 0.000000 0.378E-10 -154.1107203956 0.000000 0.184E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.079746 GB ] [ VIRT MEM : 21.579853 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9324.980343 s ] [ CPU TIME: 647848.147959 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.339363 GB ] [ VIRT MEM : 13.945560 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9325.729292 s ] [ CPU TIME: 647855.510069 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1241815263234
|
||
|
|
* S^2 of state 1 0.2627075389872207E-11
|
||
|
|
* Energy of state 2 -154.1107203955511
|
||
|
|
* S^2 of state 2 0.9835932581568952E-12
|
||
|
|
* Saved determinants 6652212
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.085604 0.9211459
|
||
|
|
# Total weight 1.130136 0.9211459
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.391823 GB ] [ VIRT MEM : 14.035496 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9426.460960 s ] [ CPU TIME: 648995.007720 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6572915
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.391823 GB ] [ VIRT MEM : 14.035496 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9426.476004 s ] [ CPU TIME: 648996.073634 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6572915
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1241815263234
|
||
|
|
* PT2 Energy denominator -154.1107203955511
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.711227 GB ] [ VIRT MEM : 16.361526 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9432.909238 s ] [ CPU TIME: 649265.591794 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6534117
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.711227 GB ] [ VIRT MEM : 16.361526 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 9432.923679 s ] [ CPU TIME: 649265.606126 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6534117
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 6873786
|
||
|
|
* Number of fragmented tasks 9563
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 29.08585284870118
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1897931506 0.131E-02 0.3465852987 0.0129833448 591.8281
|
||
|
|
4 -154.1890427831 0.112E-02 0.3412303023 0.0128984943 702.7794
|
||
|
|
5 -154.1888007997 0.926E-03 0.3399484193 0.0128474291 725.6361
|
||
|
|
6 -154.1883553873 0.892E-03 0.3377742899 0.0127547620 828.8914
|
||
|
|
7 -154.1881270886 0.784E-03 0.3358629647 0.0127358132 879.5340
|
||
|
|
8 -154.1878077257 0.782E-03 0.3341788388 0.0126770246 979.3031
|
||
|
|
9 -154.1879038454 0.703E-03 0.3349160865 0.0126912316 1046.0791
|
||
|
|
10 -154.1881287919 0.658E-03 0.3366362036 0.0127200591 1057.7736
|
||
|
|
12 -154.1878452271 0.590E-03 0.3349096914 0.0126719088 1153.2471
|
||
|
|
13 -154.1881181152 0.609E-03 0.3363017091 0.0127275663 1197.3504
|
||
|
|
15 -154.1877983564 0.562E-03 0.3346668788 0.0126629836 1204.9611
|
||
|
|
17 -154.1877420555 0.575E-03 0.3342584522 0.0126585765 1255.4042
|
||
|
|
18 -154.1881921813 0.708E-03 0.3365191426 0.0127494528 1268.0872
|
||
|
|
19 -154.1879830305 0.678E-03 0.3353755722 0.0127109755 1339.0222
|
||
|
|
20 -154.1878052373 0.667E-03 0.3344203973 0.0126774881 1381.1016
|
||
|
|
21 -154.1879163699 0.644E-03 0.3349241125 0.0127019159 1385.8009
|
||
|
|
22 -154.1877356555 0.643E-03 0.3340554951 0.0126616379 1411.7894
|
||
|
|
23 -154.1876229166 0.625E-03 0.3335236814 0.0126380008 1450.2560
|
||
|
|
24 -154.1877368171 0.609E-03 0.3341387288 0.0126600158 1476.7335
|
||
|
|
25 -154.1878432016 0.586E-03 0.3345907256 0.0126824047 1482.5355
|
||
|
|
27 -154.1878504533 0.555E-03 0.3349399957 0.0126731346 1596.3291
|
||
|
|
29 -154.1877449919 0.521E-03 0.3343613012 0.0126533134 1674.3574
|
||
|
|
30 -154.1878063015 0.507E-03 0.3345738170 0.0126693683 1715.7513
|
||
|
|
31 -154.1877749821 0.488E-03 0.3345083221 0.0126601444 1746.7051
|
||
|
|
33 -154.1876801453 0.464E-03 0.3339047564 0.0126444001 1792.8321
|
||
|
|
34 -154.1876790226 0.454E-03 0.3338694874 0.0126450651 1833.3031
|
||
|
|
35 -154.1876247153 0.444E-03 0.3335407214 0.0126357010 1878.8043
|
||
|
|
38 -154.1875630659 0.428E-03 0.3333375956 0.0126198447 1894.7151
|
||
|
|
41 -154.1875496740 0.390E-03 0.3332103660 0.0126187760 2017.3591
|
||
|
|
42 -154.1875658230 0.381E-03 0.3332495799 0.0126231592 2058.1293
|
||
|
|
45 -154.1876770477 0.382E-03 0.3338479559 0.0126440240 2080.4841
|
||
|
|
47 -154.1875854094 0.376E-03 0.3334056293 0.0126249749 2110.3831
|
||
|
|
50 -154.1878107926 0.390E-03 0.3346381739 0.0126670358 2113.6261
|
||
|
|
51 -154.1878426539 0.384E-03 0.3348617407 0.0126715504 2147.7223
|
||
|
|
54 -154.1877689879 0.372E-03 0.3344450298 0.0126586571 2201.4641
|
||
|
|
56 -154.1879063815 0.372E-03 0.3351635543 0.0126853828 2207.9142
|
||
|
|
58 -154.1880031057 0.365E-03 0.3356159047 0.0127057189 2219.9139
|
||
|
|
59 -154.1879741708 0.360E-03 0.3354176569 0.0127014357 2254.6820
|
||
|
|
61 -154.1880635984 0.347E-03 0.3359445765 0.0127162974 2315.0126
|
||
|
|
63 -154.1880922165 0.340E-03 0.3360724270 0.0127223073 2316.0770
|
||
|
|
69 -154.1879501447 0.318E-03 0.3353083309 0.0126961714 2378.7520
|
||
|
|
73 -154.1879235099 0.317E-03 0.3349538484 0.0126973724 2397.2630
|
||
|
|
74 -154.1879431025 0.314E-03 0.3350132965 0.0127028263 2408.6212
|
||
|
|
78 -154.1878998580 0.300E-03 0.3347736594 0.0126945015 2439.3740
|
||
|
|
83 -154.1878731444 0.284E-03 0.3346391112 0.0126891862 2451.7894
|
||
|
|
84 -154.1879062895 0.282E-03 0.3348506663 0.0126938197 2482.8796
|
||
|
|
85 -154.1879031843 0.279E-03 0.3348463727 0.0126926934 2492.3713
|
||
|
|
86 -154.1879315908 0.277E-03 0.3350667913 0.0126960385 2530.0501
|
||
|
|
91 -154.1878894736 0.268E-03 0.3348585891 0.0126878377 2561.7788
|
||
|
|
95 -154.1878167034 0.259E-03 0.3344692356 0.0126736706 2587.1021
|
||
|
|
96 -154.1877583602 0.263E-03 0.3341685605 0.0126621819 2628.3682
|
||
|
|
103 -154.1877886998 0.248E-03 0.3343408234 0.0126691681 2644.5062
|
||
|
|
104 -154.1878028777 0.246E-03 0.3344074375 0.0126723619 2672.5211
|
||
|
|
105 -154.1878012812 0.244E-03 0.3344313876 0.0126708854 2717.5718
|
||
|
|
112 -154.1878237391 0.232E-03 0.3344652141 0.0126781679 2727.7584
|
||
|
|
113 -154.1878288802 0.230E-03 0.3344698744 0.0126797206 2765.5121
|
||
|
|
114 -154.1878052044 0.227E-03 0.3343475231 0.0126746073 2766.6772
|
||
|
|
118 -154.1877974602 0.226E-03 0.3342691793 0.0126742655 2767.9229
|
||
|
|
119 -154.1878207371 0.225E-03 0.3344053064 0.0126783911 2787.7636
|
||
|
|
120 -154.1878374879 0.224E-03 0.3344868371 0.0126818917 2815.9581
|
||
|
|
123 -154.1877856727 0.220E-03 0.3342241549 0.0126711485 2821.6033
|
||
|
|
124 -154.1877956560 0.218E-03 0.3342737608 0.0126733187 2860.4132
|
||
|
|
128 -154.1878187625 0.212E-03 0.3343413901 0.0126792441 2873.2291
|
||
|
|
129 -154.1878493867 0.213E-03 0.3345213395 0.0126846684 2903.2621
|
||
|
|
131 -154.1878570077 0.211E-03 0.3345305903 0.0126869203 2916.3081
|
||
|
|
134 -154.1878699253 0.206E-03 0.3345894095 0.0126898001 2918.2520
|
||
|
|
135 -154.1878733141 0.205E-03 0.3346133911 0.0126902593 2948.3332
|
||
|
|
137 -154.1878489253 0.203E-03 0.3344819138 0.0126856306 2952.3778
|
||
|
|
138 -154.1878756459 0.202E-03 0.3345642059 0.0126929278 2976.0073
|
||
|
|
141 -154.1878865854 0.198E-03 0.3346212568 0.0126950711 2977.5025
|
||
|
|
143 -154.1878869325 0.195E-03 0.3346715307 0.0126936455 3000.7893
|
||
|
|
146 -154.1879437324 0.192E-03 0.3348730239 0.0127084393 3029.9652
|
||
|
|
148 -154.1879517775 0.189E-03 0.3349017677 0.0127103977 3041.8364
|
||
|
|
151 -154.1879510707 0.189E-03 0.3349006733 0.0127103753 3053.7793
|
||
|
|
153 -154.1879782817 0.187E-03 0.3350239234 0.0127162060 3078.3012
|
||
|
|
154 -154.1879939674 0.187E-03 0.3351055884 0.0127193363 3123.3431
|
||
|
|
155 -154.1879835918 0.186E-03 0.3350556747 0.0127172183 3130.0371
|
||
|
|
157 -154.1879534938 0.185E-03 0.3348905198 0.0127113917 3156.2801
|
||
|
|
160 -154.1878998253 0.184E-03 0.3346107467 0.0127005169 3164.5731
|
||
|
|
165 -154.1878917212 0.186E-03 0.3345515018 0.0126994921 3195.9133
|
||
|
|
169 -154.1878349433 0.184E-03 0.3342685237 0.0126879674 3233.1741
|
||
|
|
171 -154.1878057176 0.181E-03 0.3341265602 0.0126821014 3250.8844
|
||
|
|
173 -154.1877819562 0.181E-03 0.3340142716 0.0126769356 3263.6261
|
||
|
|
175 -154.1877844912 0.178E-03 0.3340313354 0.0126771600 3295.4591
|
||
|
|
182 -154.1878430013 0.177E-03 0.3342882375 0.0126901920 3326.3681
|
||
|
|
189 -154.1879403216 0.176E-03 0.3348052907 0.0127090419 3331.7251
|
||
|
|
190 -154.1879244892 0.176E-03 0.3347128854 0.0127062085 3369.0273
|
||
|
|
192 -154.1879110437 0.175E-03 0.3346304318 0.0127039587 3403.1751
|
||
|
|
193 -154.1879091806 0.174E-03 0.3346222101 0.0127035132 3416.4431
|
||
|
|
201 -154.1879054686 0.170E-03 0.3345698950 0.0127036504 3425.1286
|
||
|
|
202 -154.1879208730 0.169E-03 0.3346661833 0.0127061329 3454.7576
|
||
|
|
207 -154.1878955582 0.164E-03 0.3345733708 0.0127000563 3480.4434
|
||
|
|
214 -154.1879000804 0.159E-03 0.3346084577 0.0127005711 3502.8858
|
||
|
|
215 -154.1878781873 0.160E-03 0.3344764028 0.0126968315 3506.0302
|
||
|
|
221 -154.1878690283 0.157E-03 0.3344491664 0.0126942984 3575.9691
|
||
|
|
226 -154.1878610514 0.156E-03 0.3344356125 0.0126919619 3591.0604
|
||
|
|
231 -154.1878405527 0.153E-03 0.3343197418 0.0126880475 3603.8161
|
||
|
|
232 -154.1878489433 0.152E-03 0.3343666958 0.0126895208 3626.7921
|
||
|
|
234 -154.1878605695 0.151E-03 0.3344070008 0.0126925183 3635.2864
|
||
|
|
244 -154.1878923706 0.149E-03 0.3345355860 0.0126998590 3649.8017
|
||
|
|
245 -154.1878969347 0.148E-03 0.3345568881 0.0127008115 3654.2584
|
||
|
|
248 -154.1878923358 0.146E-03 0.3345537324 0.0126991946 3663.0951
|
||
|
|
250 -154.1878865977 0.145E-03 0.3345300903 0.0126978755 3734.2441
|
||
|
|
258 -154.1879208833 0.144E-03 0.3347117752 0.0127045774 3737.5662
|
||
|
|
264 -154.1879017273 0.139E-03 0.3346104385 0.0127009965 3763.7081
|
||
|
|
266 -154.1879012130 0.139E-03 0.3346098141 0.0127008973 3801.6232
|
||
|
|
275 -154.1879223937 0.136E-03 0.3347304732 0.0127043387 3839.1371
|
||
|
|
284 -154.1879049632 0.131E-03 0.3346181347 0.0127015092 3873.4235
|
||
|
|
289 -154.1879063719 0.130E-03 0.3346263049 0.0127017397 3883.7111
|
||
|
|
294 -154.1878770564 0.126E-03 0.3344858986 0.0126957525 3914.2572
|
||
|
|
295 -154.1878861550 0.126E-03 0.3345398959 0.0126973064 3935.5154
|
||
|
|
302 -154.1878716122 0.125E-03 0.3344545989 0.0126948089 3941.8861
|
||
|
|
306 -154.1878920354 0.125E-03 0.3345635909 0.0126987281 3950.0034
|
||
|
|
308 -154.1878866618 0.125E-03 0.3345471912 0.0126972464 3975.2489
|
||
|
|
314 -154.1878882125 0.121E-03 0.3345403451 0.0126981303 3982.0385
|
||
|
|
316 -154.1878726535 0.121E-03 0.3344471111 0.0126954488 3984.3145
|
||
|
|
319 -154.1878555423 0.121E-03 0.3343330293 0.0126929181 3985.4810
|
||
|
|
320 -154.1878558261 0.121E-03 0.3343236901 0.0126933030 4008.8688
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.397594 GB ] [ VIRT MEM : 18.419872 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13468.368827 s ] [ CPU TIME: 934868.766717 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6534694
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.397594 GB ] [ VIRT MEM : 18.419872 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 13468.383373 s ] [ CPU TIME: 934868.781184 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6534694
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 6827331
|
||
|
|
* Number of fragmented tasks 7964
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 29.08588137246668
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1725273550 0.241E-03 0.3227657473 0.0123713358 605.2520
|
||
|
|
4 -154.1732036527 0.703E-03 0.3259868054 0.0125180873 726.1300
|
||
|
|
5 -154.1727653860 0.695E-03 0.3239095231 0.0124218028 790.5841
|
||
|
|
6 -154.1728370743 0.566E-03 0.3242323401 0.0124377341 905.2301
|
||
|
|
7 -154.1727121201 0.537E-03 0.3230001811 0.0124353043 954.4030
|
||
|
|
8 -154.1726966317 0.463E-03 0.3229766153 0.0124324335 989.0004
|
||
|
|
9 -154.1724141886 0.497E-03 0.3214669478 0.0123757424 1086.4480
|
||
|
|
11 -154.1729871635 0.803E-03 0.3241890177 0.0125029395 1127.3550
|
||
|
|
12 -154.1730774160 0.705E-03 0.3246166925 0.0125248061 1197.1831
|
||
|
|
14 -154.1731699056 0.596E-03 0.3256151283 0.0125257719 1223.3381
|
||
|
|
18 -154.1734079844 0.538E-03 0.3268257939 0.0125730075 1296.5033
|
||
|
|
19 -154.1734163803 0.509E-03 0.3269742058 0.0125716956 1402.3056
|
||
|
|
22 -154.1736009062 0.464E-03 0.3283098205 0.0125956238 1406.7460
|
||
|
|
23 -154.1737088895 0.470E-03 0.3290830419 0.0126086541 1451.5990
|
||
|
|
27 -154.1736726882 0.439E-03 0.3291775482 0.0125920413 1566.0450
|
||
|
|
28 -154.1736385099 0.424E-03 0.3290282609 0.0125844772 1575.0161
|
||
|
|
29 -154.1737420303 0.422E-03 0.3296063797 0.0126039414 1621.8931
|
||
|
|
30 -154.1737230473 0.408E-03 0.3295716831 0.0125976593 1689.8281
|
||
|
|
32 -154.1735845458 0.394E-03 0.3289159254 0.0125686387 1751.8071
|
||
|
|
34 -154.1737519873 0.382E-03 0.3299499340 0.0125959797 1821.1029
|
||
|
|
40 -154.1737442204 0.333E-03 0.3297330941 0.0126008939 1868.1403
|
||
|
|
41 -154.1737493485 0.325E-03 0.3297206304 0.0126028112 1924.4870
|
||
|
|
42 -154.1737932856 0.320E-03 0.3298536474 0.0126141269 1928.4116
|
||
|
|
43 -154.1737976431 0.314E-03 0.3299702564 0.0126121970 1995.1501
|
||
|
|
47 -154.1738600349 0.289E-03 0.3303782119 0.0126194894 2043.2892
|
||
|
|
50 -154.1738504809 0.281E-03 0.3304751573 0.0126115887 2103.2120
|
||
|
|
54 -154.1739617088 0.291E-03 0.3310302042 0.0126345909 2168.7961
|
||
|
|
60 -154.1740262640 0.265E-03 0.3313863252 0.0126469496 2213.9781
|
||
|
|
73 -154.1739828014 0.240E-03 0.3313193706 0.0126325694 2244.9321
|
||
|
|
75 -154.1739342142 0.240E-03 0.3311226305 0.0126211094 2270.8455
|
||
|
|
76 -154.1739694586 0.239E-03 0.3312997619 0.0126283606 2281.6431
|
||
|
|
77 -154.1739608152 0.236E-03 0.3312622952 0.0126266467 2307.0084
|
||
|
|
78 -154.1739827936 0.231E-03 0.3314181123 0.0126294934 2313.2311
|
||
|
|
80 -154.1739234365 0.230E-03 0.3310923528 0.0126183243 2323.7996
|
||
|
|
82 -154.1738927973 0.223E-03 0.3308702635 0.0126145692 2335.3579
|
||
|
|
85 -154.1739548081 0.219E-03 0.3311692671 0.0126277140 2357.3482
|
||
|
|
86 -154.1739446198 0.216E-03 0.3311130605 0.0126260980 2365.7130
|
||
|
|
87 -154.1739721566 0.216E-03 0.3312248931 0.0126325703 2394.7206
|
||
|
|
89 -154.1740018347 0.216E-03 0.3314568376 0.0126363170 2403.2298
|
||
|
|
91 -154.1739886856 0.212E-03 0.3314093236 0.0126332645 2445.2484
|
||
|
|
95 -154.1739289312 0.210E-03 0.3310544121 0.0126227093 2469.8121
|
||
|
|
96 -154.1739048679 0.210E-03 0.3309281352 0.0126180090 2473.4071
|
||
|
|
98 -154.1739353701 0.208E-03 0.3310756775 0.0126244257 2486.1136
|
||
|
|
101 -154.1739142556 0.205E-03 0.3310036499 0.0126189081 2500.2531
|
||
|
|
104 -154.1739136377 0.203E-03 0.3310032901 0.0126184833 2518.3131
|
||
|
|
105 -154.1739666738 0.208E-03 0.3312914652 0.0126286608 2552.4931
|
||
|
|
109 -154.1739751644 0.199E-03 0.3313663131 0.0126294343 2580.7676
|
||
|
|
111 -154.1740061675 0.198E-03 0.3315453427 0.0126349899 2588.4781
|
||
|
|
113 -154.1740026210 0.196E-03 0.3315184695 0.0126342552 2603.2222
|
||
|
|
114 -154.1740288646 0.196E-03 0.3316590139 0.0126392182 2607.4760
|
||
|
|
115 -154.1740074442 0.195E-03 0.3315430897 0.0126350959 2618.9600
|
||
|
|
120 -154.1740027582 0.190E-03 0.3315723796 0.0126327781 2649.3792
|
||
|
|
124 -154.1739816938 0.186E-03 0.3314613194 0.0126288856 2716.6021
|
||
|
|
125 -154.1739740406 0.185E-03 0.3314018207 0.0126277958 2719.4600
|
||
|
|
127 -154.1739641262 0.183E-03 0.3313242688 0.0126267742 2728.1200
|
||
|
|
128 -154.1739766574 0.182E-03 0.3314051587 0.0126287005 2745.6561
|
||
|
|
131 -154.1740133098 0.177E-03 0.3316229407 0.0126347604 2774.9227
|
||
|
|
136 -154.1740460390 0.177E-03 0.3318133954 0.0126405333 2793.4033
|
||
|
|
138 -154.1740344152 0.175E-03 0.3317663827 0.0126380122 2799.2498
|
||
|
|
142 -154.1740600861 0.172E-03 0.3319071787 0.0126425255 2822.9371
|
||
|
|
143 -154.1740686377 0.171E-03 0.3319477571 0.0126444191 2844.4631
|
||
|
|
146 -154.1740670018 0.168E-03 0.3319380596 0.0126439398 2878.8482
|
||
|
|
148 -154.1740970484 0.167E-03 0.3320882461 0.0126500120 2890.3007
|
||
|
|
151 -154.1740850962 0.163E-03 0.3319776431 0.0126496871 2893.1751
|
||
|
|
152 -154.1740740925 0.162E-03 0.3319128389 0.0126477406 2911.0360
|
||
|
|
154 -154.1740867857 0.162E-03 0.3319590304 0.0126507443 2929.9782
|
||
|
|
155 -154.1740792933 0.161E-03 0.3319054009 0.0126497435 2978.1271
|
||
|
|
162 -154.1740727686 0.155E-03 0.3318965042 0.0126474984 2985.2682
|
||
|
|
163 -154.1741019176 0.157E-03 0.3320390083 0.0126535635 3013.5081
|
||
|
|
168 -154.1740879061 0.153E-03 0.3320079060 0.0126492261 3014.8068
|
||
|
|
169 -154.1740944522 0.152E-03 0.3320339701 0.0126507247 3034.6564
|
||
|
|
170 -154.1740624672 0.152E-03 0.3318750041 0.0126441437 3043.9485
|
||
|
|
172 -154.1740457281 0.150E-03 0.3317789823 0.0126411623 3075.5711
|
||
|
|
175 -154.1740213573 0.149E-03 0.3316297783 0.0126371474 3107.9771
|
||
|
|
176 -154.1740181891 0.149E-03 0.3316048495 0.0126367564 3115.4443
|
||
|
|
181 -154.1740131652 0.145E-03 0.3316115190 0.0126345765 3142.2982
|
||
|
|
182 -154.1739991047 0.145E-03 0.3315328165 0.0126319572 3149.6032
|
||
|
|
186 -154.1740600870 0.148E-03 0.3318411952 0.0126440116 3156.5535
|
||
|
|
189 -154.1740647692 0.146E-03 0.3318730851 0.0126447058 3169.0480
|
||
|
|
191 -154.1740500207 0.144E-03 0.3318024762 0.0126416491 3174.5420
|
||
|
|
192 -154.1740508456 0.143E-03 0.3318154857 0.0126415877 3180.6440
|
||
|
|
193 -154.1740476911 0.143E-03 0.3317993773 0.0126408185 3221.2741
|
||
|
|
198 -154.1740537263 0.140E-03 0.3318425793 0.0126418818 3236.5035
|
||
|
|
201 -154.1740541646 0.138E-03 0.3318395234 0.0126421722 3244.1440
|
||
|
|
203 -154.1740497884 0.136E-03 0.3318054587 0.0126415458 3247.9090
|
||
|
|
210 -154.1740284039 0.133E-03 0.3317299157 0.0126363100 3274.4751
|
||
|
|
213 -154.1740501080 0.131E-03 0.3318779334 0.0126393461 3299.1903
|
||
|
|
216 -154.1740790968 0.130E-03 0.3320488075 0.0126444474 3346.0847
|
||
|
|
224 -154.1740882454 0.128E-03 0.3321015210 0.0126457383 3370.7625
|
||
|
|
226 -154.1741106309 0.128E-03 0.3322382432 0.0126496155 3377.2990
|
||
|
|
229 -154.1741135960 0.127E-03 0.3322521404 0.0126501718 3386.5280
|
||
|
|
230 -154.1741019656 0.127E-03 0.3321813816 0.0126481779 3405.8766
|
||
|
|
234 -154.1740745594 0.124E-03 0.3320453292 0.0126428212 3410.8574
|
||
|
|
245 -154.1740416368 0.121E-03 0.3318250483 0.0126380162 3413.2302
|
||
|
|
248 -154.1740361568 0.122E-03 0.3317845599 0.0126372316 3456.5341
|
||
|
|
250 -154.1740655692 0.123E-03 0.3319298285 0.0126433224 3459.1984
|
||
|
|
251 -154.1740665967 0.123E-03 0.3319420556 0.0126433060 3467.9092
|
||
|
|
254 -154.1740608925 0.122E-03 0.3319059689 0.0126424290 3469.2418
|
||
|
|
256 -154.1740641608 0.121E-03 0.3319324727 0.0126427754 3498.1869
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 9407648
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.085604 0.9211459
|
||
|
|
# Total weight 1.130136 0.9211459
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.991337 GB ] [ VIRT MEM : 17.414028 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 17005.358232 s ] [ CPU TIME: 1184976.435727 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 6572915
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.991337 GB ] [ VIRT MEM : 17.414028 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 17005.372038 s ] [ CPU TIME: 1184976.449446 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 6572915
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.063887 0.9399495
|
||
|
|
# Total weight 1.107528 0.9399495
|
||
|
|
* Correlation ratio 0.8921072833085824
|
||
|
|
|
||
|
|
Summary at N_det = 6652212
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.12418153 -154.11072040
|
||
|
|
# Excit. (au) 0.00000000 0.01346113
|
||
|
|
# Excit. (eV) 0.00000000 0.36629617
|
||
|
|
# PT2 -0.06367416 0.00012061 -0.06331650 0.00012073
|
||
|
|
# rPT2 -0.06287608 0.00011910 -0.06252627 0.00011922
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18785569 0.00012061 -154.17403689 0.00012073
|
||
|
|
# E+rPT2 -154.18705760 0.00011910 -154.17324667 0.00011922
|
||
|
|
# Excit. (au) 0.00000000 0.00017057 0.01381880 0.00017065
|
||
|
|
# Excit. (eV) 0.00000000 0.00464149 0.37602873 0.00464373
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 6652212
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 327736
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.627075389872207E-012
|
||
|
|
E = -154.124181526323
|
||
|
|
Variance = 0.334332370359052
|
||
|
|
PT norm = 0.112663203961232
|
||
|
|
PT2 = -6.367416180987415E-002
|
||
|
|
rPT2 = -6.287607593355402E-002
|
||
|
|
E+PT2 = -154.187855688133 +/- 1.206122734950826E-004
|
||
|
|
E+rPT2 = -154.187057602257 +/- 1.191005307527956E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 9.835932581568952E-013
|
||
|
|
E = -154.110720395551
|
||
|
|
Variance = 0.331763691988966
|
||
|
|
PT norm = 0.112420298281104
|
||
|
|
PT2 = -6.331649703846728E-002
|
||
|
|
rPT2 = -6.252626981544158E-002
|
||
|
|
E+PT2 = -154.174036892590 +/- 1.207288933969962E-004
|
||
|
|
E+rPT2 = -154.173246665366 +/- 1.192221256092882E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 1.346113077229916E-002 0.366296168685549
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.381879554370602E-002 0.376028726644924
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.381093689042245E-002 0.375814881713358
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.510986943437
|
||
|
|
Vee = 148.940671671746
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.996314138324
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.312029321388
|
||
|
|
Vee = 148.847501053653
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.903988265140
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0689 -154.19136829
|
||
|
|
-0.0751 -154.19719595
|
||
|
|
-0.0836 -154.19727350
|
||
|
|
-0.0923 -154.19785497
|
||
|
|
-0.0987 -154.20298487
|
||
|
|
-0.1241 -154.20365168
|
||
|
|
-0.1568 -154.20020214
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0681 -154.17955974 0.01180855 0.32132719
|
||
|
|
-0.0741 -154.18065789 0.01653807 0.45002396
|
||
|
|
-0.0823 -154.17994383 0.01732967 0.47156453
|
||
|
|
-0.0931 -154.17932420 0.01853077 0.50424801
|
||
|
|
-0.1204 -154.17510310 0.02788176 0.75870173
|
||
|
|
-0.1542 -154.17527051 0.02838117 0.77229133
|
||
|
|
-0.2113 -154.17717344 0.02302870 0.62664309
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 1152184
|
||
|
|
* Number of unique alpha determinants 1152184
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.955914 GB ] [ VIRT MEM : 20.520611 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 18068.990974 s ] [ CPU TIME: 1258819.210098 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 16041524
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 24.67817774787545
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1240726765 0.000052 0.181E-02 -154.1106064322 0.000054 0.186E-02
|
||
|
|
2 -154.1316859186 0.000004 0.241E-03 -154.1184003074 0.000003 0.262E-03
|
||
|
|
3 -154.1319005617 0.000001 0.246E-04 -154.1186149464 0.000001 0.207E-04
|
||
|
|
4 -154.1319382318 0.000000 0.210E-05 -154.1186519218 0.000000 0.142E-05
|
||
|
|
5 -154.1319431244 0.000000 0.547E-06 -154.1186556539 0.000000 0.309E-06
|
||
|
|
6 -154.1319442269 0.000000 0.106E-06 -154.1186563648 0.000000 0.524E-07
|
||
|
|
7 -154.1319444868 0.000000 0.284E-07 -154.1186565094 0.000000 0.125E-07
|
||
|
|
8 -154.1319445560 0.000000 0.586E-08 -154.1186565412 0.000000 0.280E-08
|
||
|
|
9 -154.1319445720 0.000000 0.119E-08 -154.1186565490 0.000000 0.648E-09
|
||
|
|
10 -154.1319445754 0.000000 0.303E-09 -154.1186565508 0.000000 0.178E-09
|
||
|
|
11 -154.1319445761 0.000000 0.726E-10 -154.1186565513 0.000000 0.490E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 32.191559 GB ] [ VIRT MEM : 38.913731 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29692.293898 s ] [ CPU TIME: 2061574.116054 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.937008 GB ] [ VIRT MEM : 20.506489 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29694.028281 s ] [ CPU TIME: 2061581.614776 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1319445761181
|
||
|
|
* S^2 of state 1 0.6022684207776692E-11
|
||
|
|
* Energy of state 2 -154.1186565512625
|
||
|
|
* S^2 of state 2 0.4704017733211578E-11
|
||
|
|
* Saved determinants 16041524
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.063887 0.9399495
|
||
|
|
# Total weight 1.106986 0.9399495
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.726715 GB ] [ VIRT MEM : 18.236149 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29938.767577 s ] [ CPU TIME: 2064247.203774 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 15848062
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 14.726715 GB ] [ VIRT MEM : 18.236149 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29938.801871 s ] [ CPU TIME: 2064249.666821 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 15848062
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1319445761181
|
||
|
|
* PT2 Energy denominator -154.1186565512625
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 20.218796 GB ] [ VIRT MEM : 23.736488 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29953.070791 s ] [ CPU TIME: 2064780.494439 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 15753235
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 20.218796 GB ] [ VIRT MEM : 23.736488 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29953.103657 s ] [ CPU TIME: 2064780.527169 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 15753235
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 16096437
|
||
|
|
* Number of fragmented tasks 9739
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 31.52024577725679
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1881085741 0.144E-02 0.3001328818 0.0109991902 973.5461
|
||
|
|
4 -154.1877594762 0.101E-02 0.2972152510 0.0109726867 1172.5747
|
||
|
|
5 -154.1874838521 0.894E-03 0.2965145863 0.0108886069 1395.6558
|
||
|
|
6 -154.1876086032 0.791E-03 0.2968791288 0.0109291571 1573.8718
|
||
|
|
7 -154.1883958060 0.106E-02 0.3017380268 0.0110615848 1700.9431
|
||
|
|
8 -154.1890639608 0.109E-02 0.3054060723 0.0111839969 1860.4207
|
||
|
|
9 -154.1889010931 0.961E-03 0.3046507440 0.0111468578 1950.2588
|
||
|
|
10 -154.1891451059 0.842E-03 0.3061361998 0.0111865045 2017.2540
|
||
|
|
11 -154.1891456408 0.764E-03 0.3062530928 0.0111839336 2082.7154
|
||
|
|
12 -154.1891507866 0.696E-03 0.3064814674 0.0111758101 2128.2248
|
||
|
|
13 -154.1891579979 0.635E-03 0.3061083291 0.0111916425 2202.9198
|
||
|
|
14 -154.1888381281 0.633E-03 0.3046063574 0.0111216165 2278.0916
|
||
|
|
15 -154.1890152869 0.586E-03 0.3056505673 0.0111527137 2414.5378
|
||
|
|
18 -154.1891679564 0.483E-03 0.3067579520 0.0111731443 2446.9177
|
||
|
|
19 -154.1888627684 0.552E-03 0.3050509046 0.0111162318 2623.5725
|
||
|
|
20 -154.1888747621 0.510E-03 0.3050307477 0.0111246131 2787.5659
|
||
|
|
23 -154.1889562528 0.477E-03 0.3056105904 0.0111352929 2852.6848
|
||
|
|
24 -154.1890783337 0.472E-03 0.3062790370 0.0111571580 2913.9739
|
||
|
|
27 -154.1893102024 0.459E-03 0.3074659313 0.0112055799 3039.6504
|
||
|
|
28 -154.1892341439 0.455E-03 0.3071006640 0.0111891677 3155.8506
|
||
|
|
29 -154.1893561283 0.456E-03 0.3077990292 0.0112100879 3210.4889
|
||
|
|
30 -154.1894769218 0.457E-03 0.3084661669 0.0112318756 3252.3958
|
||
|
|
32 -154.1894642091 0.437E-03 0.3085886839 0.0112243781 3384.4107
|
||
|
|
33 -154.1893369820 0.442E-03 0.3077731526 0.0112040963 3439.0978
|
||
|
|
34 -154.1892882497 0.431E-03 0.3074437197 0.0111963476 3569.1339
|
||
|
|
35 -154.1893629431 0.426E-03 0.3079903606 0.0112047322 3594.0996
|
||
|
|
36 -154.1893410846 0.414E-03 0.3078063652 0.0112030629 3599.3237
|
||
|
|
37 -154.1894716516 0.424E-03 0.3084741018 0.0112281579 3653.8221
|
||
|
|
38 -154.1892943981 0.449E-03 0.3075340759 0.0111937518 3694.3257
|
||
|
|
40 -154.1893430168 0.439E-03 0.3078316149 0.0112002947 3714.4551
|
||
|
|
41 -154.1893628239 0.429E-03 0.3078791075 0.0112061991 3765.6148
|
||
|
|
42 -154.1893364612 0.419E-03 0.3078035655 0.0111988213 3866.1446
|
||
|
|
43 -154.1893738456 0.407E-03 0.3079948323 0.0112069835 3939.7360
|
||
|
|
45 -154.1894335308 0.391E-03 0.3083168228 0.0112177929 4094.9136
|
||
|
|
48 -154.1894807785 0.367E-03 0.3087278974 0.0112232273 4136.2617
|
||
|
|
50 -154.1895021136 0.357E-03 0.3088750583 0.0112272728 4215.5241
|
||
|
|
52 -154.1894181653 0.353E-03 0.3085634613 0.0112067313 4261.9163
|
||
|
|
54 -154.1894120318 0.343E-03 0.3084230086 0.0112098299 4372.7383
|
||
|
|
58 -154.1895213669 0.321E-03 0.3089323019 0.0112324672 4443.3367
|
||
|
|
61 -154.1894101847 0.311E-03 0.3083367059 0.0112122543 4466.3537
|
||
|
|
62 -154.1893632749 0.310E-03 0.3080282308 0.0112053875 4470.8781
|
||
|
|
63 -154.1894170305 0.309E-03 0.3083507807 0.0112144493 4483.1187
|
||
|
|
64 -154.1894366312 0.305E-03 0.3084441914 0.0112184705 4497.5512
|
||
|
|
67 -154.1894602695 0.292E-03 0.3086357737 0.0112203999 4609.7132
|
||
|
|
71 -154.1893780498 0.282E-03 0.3081254497 0.0112061689 4627.2515
|
||
|
|
73 -154.1893218968 0.276E-03 0.3078448229 0.0111941329 4672.2532
|
||
|
|
74 -154.1892902941 0.274E-03 0.3076400641 0.0111889432 4737.2746
|
||
|
|
77 -154.1892285800 0.265E-03 0.3072401154 0.0111794075 4751.1661
|
||
|
|
79 -154.1891592892 0.269E-03 0.3067897827 0.0111681378 4790.2673
|
||
|
|
82 -154.1890495978 0.263E-03 0.3061933083 0.0111476868 4827.0239
|
||
|
|
83 -154.1889745578 0.271E-03 0.3058049842 0.0111328841 4862.8067
|
||
|
|
85 -154.1890268763 0.268E-03 0.3060693757 0.0111435070 4886.1432
|
||
|
|
86 -154.1890198785 0.265E-03 0.3060105307 0.0111430612 4933.1611
|
||
|
|
88 -154.1889627369 0.262E-03 0.3057139311 0.0111321207 4950.3898
|
||
|
|
91 -154.1889394849 0.257E-03 0.3055813035 0.0111276290 5005.6075
|
||
|
|
92 -154.1888959494 0.258E-03 0.3053383402 0.0111194069 5006.9272
|
||
|
|
93 -154.1888811807 0.257E-03 0.3052508473 0.0111171068 5055.9631
|
||
|
|
95 -154.1888421982 0.253E-03 0.3050461257 0.0111093738 5079.3526
|
||
|
|
96 -154.1888214832 0.251E-03 0.3049067868 0.0111061866 5113.7554
|
||
|
|
97 -154.1888206640 0.249E-03 0.3049042969 0.0111062432 5165.1018
|
||
|
|
103 -154.1888075317 0.234E-03 0.3048958152 0.0111011921 5215.2545
|
||
|
|
105 -154.1888146007 0.229E-03 0.3049426843 0.0111024445 5256.5087
|
||
|
|
106 -154.1888094239 0.227E-03 0.3049179648 0.0111013177 5258.6619
|
||
|
|
107 -154.1888317221 0.224E-03 0.3050100588 0.0111062415 5268.1792
|
||
|
|
110 -154.1887433520 0.223E-03 0.3044846334 0.0110905591 5355.4343
|
||
|
|
114 -154.1887776704 0.217E-03 0.3047060677 0.0110960938 5364.6549
|
||
|
|
117 -154.1887526524 0.212E-03 0.3045431906 0.0110920637 5444.3668
|
||
|
|
120 -154.1887651025 0.207E-03 0.3046564222 0.0110927255 5453.2505
|
||
|
|
123 -154.1887192725 0.205E-03 0.3044792273 0.0110816839 5509.2077
|
||
|
|
124 -154.1887362590 0.204E-03 0.3045867088 0.0110845327 5557.7685
|
||
|
|
126 -154.1887074405 0.202E-03 0.3044005050 0.0110801697 5645.5243
|
||
|
|
127 -154.1886837285 0.202E-03 0.3042872144 0.0110751600 5663.2631
|
||
|
|
131 -154.1887038662 0.200E-03 0.3043651529 0.0110796183 5682.6932
|
||
|
|
134 -154.1887085425 0.196E-03 0.3043889440 0.0110805023 5743.2071
|
||
|
|
136 -154.1887091570 0.194E-03 0.3044012930 0.0110802729 5751.5386
|
||
|
|
137 -154.1887045591 0.191E-03 0.3043757517 0.0110792568 5754.4383
|
||
|
|
138 -154.1887372166 0.192E-03 0.3045604577 0.0110851307 5814.6311
|
||
|
|
142 -154.1888049901 0.194E-03 0.3048954140 0.0110989326 5844.9018
|
||
|
|
144 -154.1888006111 0.193E-03 0.3048345348 0.0110996905 5884.1956
|
||
|
|
146 -154.1888159619 0.191E-03 0.3049349062 0.0111021600 5906.6677
|
||
|
|
147 -154.1888163531 0.190E-03 0.3049279655 0.0111023914 5915.3165
|
||
|
|
148 -154.1888334322 0.189E-03 0.3049672939 0.0111075677 5956.2703
|
||
|
|
149 -154.1888475980 0.188E-03 0.3050171071 0.0111110340 5992.5709
|
||
|
|
151 -154.1888453956 0.186E-03 0.3049974928 0.0111109922 6039.6181
|
||
|
|
154 -154.1888473266 0.187E-03 0.3049822001 0.0111125837 6053.9632
|
||
|
|
155 -154.1888685704 0.187E-03 0.3050825529 0.0111169948 6112.0729
|
||
|
|
157 -154.1888361825 0.186E-03 0.3049057290 0.0111107388 6131.0638
|
||
|
|
159 -154.1888472059 0.185E-03 0.3049927131 0.0111118327 6132.6117
|
||
|
|
162 -154.1888768762 0.182E-03 0.3050681418 0.0111206385 6168.6590
|
||
|
|
165 -154.1889019572 0.180E-03 0.3052050504 0.0111252987 6208.4426
|
||
|
|
167 -154.1888864695 0.178E-03 0.3051029339 0.0111229731 6224.1303
|
||
|
|
169 -154.1888721681 0.176E-03 0.3050559447 0.0111192174 6324.5466
|
||
|
|
173 -154.1889060131 0.174E-03 0.3052137871 0.0111261045 6327.7344
|
||
|
|
174 -154.1888980283 0.173E-03 0.3051635128 0.0111248417 6378.6281
|
||
|
|
175 -154.1889164010 0.171E-03 0.3052850169 0.0111274975 6382.5561
|
||
|
|
176 -154.1889133160 0.170E-03 0.3052532393 0.0111273216 6417.8909
|
||
|
|
177 -154.1889255305 0.170E-03 0.3053130992 0.0111297314 6472.5415
|
||
|
|
186 -154.1890178666 0.165E-03 0.3058987950 0.0111444604 6500.8306
|
||
|
|
188 -154.1889864185 0.165E-03 0.3057037712 0.0111392978 6526.0914
|
||
|
|
189 -154.1889795634 0.164E-03 0.3056634396 0.0111382132 6550.9245
|
||
|
|
190 -154.1889785055 0.163E-03 0.3056308295 0.0111388717 6589.7976
|
||
|
|
191 -154.1889632814 0.163E-03 0.3055541700 0.0111360126 6592.5936
|
||
|
|
192 -154.1889497337 0.163E-03 0.3054818516 0.0111333800 6618.0743
|
||
|
|
195 -154.1889561707 0.160E-03 0.3055301518 0.0111343534 6630.1424
|
||
|
|
196 -154.1889770235 0.161E-03 0.3056763138 0.0111372747 6675.4153
|
||
|
|
201 -154.1889830258 0.162E-03 0.3057239305 0.0111380288 6687.4968
|
||
|
|
202 -154.1889869225 0.161E-03 0.3057577712 0.0111384773 6704.0336
|
||
|
|
203 -154.1889925144 0.161E-03 0.3057877646 0.0111395815 6760.3994
|
||
|
|
207 -154.1889730796 0.161E-03 0.3056628165 0.0111364781 6807.1490
|
||
|
|
215 -154.1890206695 0.156E-03 0.3059759382 0.0111438193 6820.3437
|
||
|
|
216 -154.1890336421 0.155E-03 0.3060371293 0.0111465405 6857.2237
|
||
|
|
217 -154.1890264495 0.155E-03 0.3059882745 0.0111454727 6888.8405
|
||
|
|
218 -154.1890171698 0.154E-03 0.3059414143 0.0111435508 6913.4859
|
||
|
|
224 -154.1890240922 0.149E-03 0.3059868396 0.0111445027 6981.1837
|
||
|
|
229 -154.1890284623 0.146E-03 0.3059969064 0.0111458659 7045.9386
|
||
|
|
235 -154.1890276688 0.142E-03 0.3060216843 0.0111448854 7052.2717
|
||
|
|
237 -154.1890275404 0.142E-03 0.3060147771 0.0111451055 7061.1838
|
||
|
|
239 -154.1889933720 0.139E-03 0.3058033360 0.0111394845 7097.5770
|
||
|
|
242 -154.1889815415 0.138E-03 0.3057374923 0.0111373040 7129.4432
|
||
|
|
245 -154.1889631246 0.137E-03 0.3056594339 0.0111332888 7158.1327
|
||
|
|
250 -154.1889438031 0.136E-03 0.3055292286 0.0111303185 7162.1903
|
||
|
|
251 -154.1889430221 0.135E-03 0.3055291010 0.0111300291 7173.8362
|
||
|
|
252 -154.1889374703 0.135E-03 0.3055029916 0.0111288870 7184.1358
|
||
|
|
253 -154.1889350649 0.134E-03 0.3054951783 0.0111282745 7192.2902
|
||
|
|
254 -154.1889456880 0.134E-03 0.3055791812 0.0111295407 7201.3088
|
||
|
|
257 -154.1889331057 0.133E-03 0.3055123024 0.0111271301 7249.7758
|
||
|
|
258 -154.1889257417 0.132E-03 0.3054695571 0.0111258222 7293.8668
|
||
|
|
264 -154.1889067972 0.134E-03 0.3053479458 0.0111227749 7329.7020
|
||
|
|
266 -154.1889060312 0.133E-03 0.3053557455 0.0111222067 7358.1336
|
||
|
|
268 -154.1889077335 0.132E-03 0.3053479142 0.0111230265 7363.4497
|
||
|
|
269 -154.1889189044 0.132E-03 0.3054044933 0.0111252506 7370.9444
|
||
|
|
270 -154.1889145233 0.132E-03 0.3053801999 0.0111244834 7408.2812
|
||
|
|
272 -154.1889075183 0.131E-03 0.3053424183 0.0111231784 7411.4023
|
||
|
|
275 -154.1889121681 0.129E-03 0.3053929189 0.0111233712 7458.0328
|
||
|
|
278 -154.1889277341 0.129E-03 0.3054644261 0.0111266300 7468.8726
|
||
|
|
280 -154.1889100689 0.129E-03 0.3053718857 0.0111231377 7488.3745
|
||
|
|
286 -154.1889179443 0.128E-03 0.3054471939 0.0111237587 7491.9950
|
||
|
|
287 -154.1889157730 0.127E-03 0.3054306701 0.0111234903 7494.9475
|
||
|
|
288 -154.1889102500 0.127E-03 0.3054121108 0.0111221446 7533.3467
|
||
|
|
289 -154.1889172168 0.127E-03 0.3054487972 0.0111234151 7561.1866
|
||
|
|
292 -154.1889054583 0.126E-03 0.3053930327 0.0111208801 7609.9859
|
||
|
|
299 -154.1888703615 0.123E-03 0.3051735489 0.0111152085 7649.5047
|
||
|
|
302 -154.1888709001 0.121E-03 0.3051811792 0.0111151589 7676.9039
|
||
|
|
305 -154.1888816495 0.121E-03 0.3052569009 0.0111166129 7716.4242
|
||
|
|
307 -154.1888828712 0.121E-03 0.3052431238 0.0111174426 7745.8967
|
||
|
|
310 -154.1888659967 0.121E-03 0.3051382696 0.0111145823 7775.0381
|
||
|
|
316 -154.1888481895 0.119E-03 0.3050260310 0.0111114961 7796.5087
|
||
|
|
320 -154.1888361766 0.118E-03 0.3049619802 0.0111090489 7799.6666
|
||
|
|
322 -154.1888346736 0.117E-03 0.3049536880 0.0111087322 7850.9100
|
||
|
|
329 -154.1888314462 0.119E-03 0.3049345593 0.0111081027 7895.1206
|
||
|
|
333 -154.1888674869 0.118E-03 0.3050820515 0.0111165379 7896.6769
|
||
|
|
335 -154.1888826523 0.118E-03 0.3051489587 0.0111197935 7918.9007
|
||
|
|
342 -154.1889040460 0.119E-03 0.3052701352 0.0111235631 7952.3199
|
||
|
|
344 -154.1889138670 0.118E-03 0.3053235567 0.0111253948 7965.2817
|
||
|
|
346 -154.1889321959 0.118E-03 0.3054411935 0.0111283288 8019.0568
|
||
|
|
348 -154.1889380315 0.118E-03 0.3054641284 0.0111296697 8062.6427
|
||
|
|
357 -154.1889493836 0.116E-03 0.3055285254 0.0111318001 8090.3727
|
||
|
|
361 -154.1889397011 0.115E-03 0.3054767966 0.0111299718 8181.3616
|
||
|
|
367 -154.1889181934 0.114E-03 0.3053612587 0.0111257758 8201.4443
|
||
|
|
375 -154.1889150772 0.112E-03 0.3053056561 0.0111259539 8207.1356
|
||
|
|
376 -154.1889091425 0.112E-03 0.3052704691 0.0111249183 8249.5866
|
||
|
|
385 -154.1889169308 0.110E-03 0.3052823165 0.0111272469 8250.7620
|
||
|
|
387 -154.1889319512 0.111E-03 0.3053641305 0.0111300980 8276.8112
|
||
|
|
390 -154.1889249293 0.110E-03 0.3053047151 0.0111293317 8300.5215
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 21.766766 GB ] [ VIRT MEM : 25.649185 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38318.269207 s ] [ CPU TIME: 2655898.173734 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 15754501
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 21.766766 GB ] [ VIRT MEM : 25.649185 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38318.302177 s ] [ CPU TIME: 2655898.206562 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 15754501
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 16050964
|
||
|
|
* Number of fragmented tasks 8136
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 31.52030836146325
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1738924520 0.182E-02 0.2947993749 0.0108259903 1021.7220
|
||
|
|
4 -154.1735624212 0.130E-02 0.2931259602 0.0107609192 1238.3471
|
||
|
|
5 -154.1739856396 0.114E-02 0.2953184384 0.0108427070 1456.6890
|
||
|
|
6 -154.1735717604 0.103E-02 0.2931391894 0.0107650249 1606.3952
|
||
|
|
7 -154.1743345213 0.113E-02 0.2974071181 0.0109034576 1731.2424
|
||
|
|
8 -154.1748814713 0.117E-02 0.3005270595 0.0110027801 1864.2663
|
||
|
|
9 -154.1747286097 0.104E-02 0.2994210122 0.0109806619 1941.3004
|
||
|
|
10 -154.1747294049 0.927E-03 0.2993320742 0.0109835177 1985.5507
|
||
|
|
11 -154.1752022655 0.925E-03 0.3024640143 0.0110509984 2089.0384
|
||
|
|
12 -154.1755343272 0.876E-03 0.3042425746 0.0111147819 2123.2911
|
||
|
|
13 -154.1752057008 0.820E-03 0.3023748978 0.0110568832 2130.2786
|
||
|
|
14 -154.1748269973 0.854E-03 0.3003290898 0.0109828377 2263.2342
|
||
|
|
15 -154.1750002467 0.794E-03 0.3010057987 0.0110251289 2410.5840
|
||
|
|
18 -154.1748552583 0.695E-03 0.3001354401 0.0109985294 2450.5568
|
||
|
|
19 -154.1749128274 0.660E-03 0.3004338419 0.0110108263 2576.8736
|
||
|
|
20 -154.1749765668 0.626E-03 0.3009409093 0.0110165769 2704.1383
|
||
|
|
21 -154.1749050610 0.599E-03 0.3004164422 0.0110060968 2720.0332
|
||
|
|
23 -154.1748921142 0.550E-03 0.3005771432 0.0109980613 2749.9272
|
||
|
|
24 -154.1747838390 0.537E-03 0.2999911288 0.0109775458 2902.7820
|
||
|
|
27 -154.1746333804 0.489E-03 0.2989532666 0.0109583373 3023.5982
|
||
|
|
28 -154.1745858366 0.474E-03 0.2985430209 0.0109538141 3063.1247
|
||
|
|
29 -154.1745102782 0.463E-03 0.2982019175 0.0109371533 3288.4022
|
||
|
|
30 -154.1745340670 0.448E-03 0.2983995763 0.0109405616 3314.4854
|
||
|
|
31 -154.1746509850 0.451E-03 0.2989645747 0.0109651705 3326.2245
|
||
|
|
32 -154.1746591259 0.436E-03 0.2990171043 0.0109657933 3430.4656
|
||
|
|
33 -154.1746451116 0.423E-03 0.2987708238 0.0109691248 3445.8474
|
||
|
|
34 -154.1746074568 0.425E-03 0.2985590287 0.0109636646 3546.1151
|
||
|
|
35 -154.1745218482 0.421E-03 0.2981337163 0.0109457168 3555.0141
|
||
|
|
37 -154.1745818754 0.403E-03 0.2984651943 0.0109565276 3596.5651
|
||
|
|
40 -154.1746536907 0.391E-03 0.2990069134 0.0109637720 3681.7662
|
||
|
|
41 -154.1746593963 0.382E-03 0.2990557166 0.0109642725 3727.3862
|
||
|
|
42 -154.1747751199 0.390E-03 0.2997258937 0.0109853545 3796.7962
|
||
|
|
43 -154.1748893378 0.384E-03 0.3003599946 0.0110060453 3886.9171
|
||
|
|
44 -154.1749416191 0.379E-03 0.3007069444 0.0110141460 3890.6222
|
||
|
|
47 -154.1748481487 0.365E-03 0.3002211392 0.0109968675 4018.7081
|
||
|
|
48 -154.1748369508 0.360E-03 0.3000849916 0.0109977258 4039.6827
|
||
|
|
50 -154.1748871989 0.348E-03 0.3003752539 0.0110066715 4111.5322
|
||
|
|
52 -154.1748958797 0.332E-03 0.3005846388 0.0110025039 4126.7092
|
||
|
|
54 -154.1748358576 0.332E-03 0.3001887363 0.0109930055 4234.6553
|
||
|
|
58 -154.1747848800 0.312E-03 0.2998804415 0.0109852312 4317.3681
|
||
|
|
67 -154.1748864215 0.288E-03 0.3004568630 0.0110014548 4320.7675
|
||
|
|
68 -154.1748730454 0.284E-03 0.3003625196 0.0109995644 4352.6181
|
||
|
|
69 -154.1748560869 0.281E-03 0.3002069471 0.0109984089 4382.7101
|
||
|
|
73 -154.1749473523 0.266E-03 0.3007384312 0.0110138431 4459.5077
|
||
|
|
76 -154.1750322498 0.263E-03 0.3012951702 0.0110272373 4514.4816
|
||
|
|
80 -154.1750577788 0.249E-03 0.3013770112 0.0110341849 4545.0650
|
||
|
|
81 -154.1750291466 0.247E-03 0.3011803231 0.0110299128 4617.6684
|
||
|
|
84 -154.1750586796 0.243E-03 0.3013078554 0.0110365230 4695.0666
|
||
|
|
86 -154.1750918937 0.241E-03 0.3014999947 0.0110420443 4742.4301
|
||
|
|
91 -154.1751988870 0.250E-03 0.3020598147 0.0110624542 4776.7591
|
||
|
|
92 -154.1752232726 0.249E-03 0.3021930228 0.0110668677 4787.1821
|
||
|
|
93 -154.1752112680 0.246E-03 0.3021435034 0.0110642157 4805.6693
|
||
|
|
96 -154.1751738353 0.237E-03 0.3019842226 0.0110557631 4842.4992
|
||
|
|
98 -154.1751300525 0.234E-03 0.3017006011 0.0110489528 4929.9832
|
||
|
|
103 -154.1753360965 0.243E-03 0.3029155450 0.0110847797 4943.8412
|
||
|
|
104 -154.1753252126 0.241E-03 0.3028514806 0.0110829369 4997.9842
|
||
|
|
105 -154.1753483701 0.240E-03 0.3029956975 0.0110866995 5011.1332
|
||
|
|
107 -154.1753133773 0.237E-03 0.3028301058 0.0110791776 5040.4172
|
||
|
|
109 -154.1752921151 0.234E-03 0.3027458991 0.0110737155 5047.3453
|
||
|
|
111 -154.1752993322 0.234E-03 0.3027832587 0.0110751066 5065.5306
|
||
|
|
113 -154.1752811164 0.232E-03 0.3026608689 0.0110726798 5091.3667
|
||
|
|
114 -154.1752628294 0.231E-03 0.3026034419 0.0110678141 5124.3957
|
||
|
|
115 -154.1752967174 0.231E-03 0.3028176891 0.0110728516 5128.9327
|
||
|
|
118 -154.1752676727 0.226E-03 0.3026420144 0.0110680315 5187.2684
|
||
|
|
120 -154.1752372558 0.225E-03 0.3025222706 0.0110611006 5196.3115
|
||
|
|
122 -154.1752053375 0.222E-03 0.3023700174 0.0110547909 5199.1961
|
||
|
|
123 -154.1751970393 0.221E-03 0.3023186414 0.0110535810 5227.7131
|
||
|
|
124 -154.1751665390 0.222E-03 0.3022046713 0.0110461074 5295.7002
|
||
|
|
125 -154.1751489117 0.220E-03 0.3021059987 0.0110428982 5364.2512
|
||
|
|
131 -154.1750588976 0.214E-03 0.3015717681 0.0110274592 5378.1221
|
||
|
|
132 -154.1750758590 0.213E-03 0.3016732676 0.0110305175 5401.2373
|
||
|
|
134 -154.1750936805 0.213E-03 0.3017968386 0.0110331751 5415.0722
|
||
|
|
136 -154.1750508353 0.212E-03 0.3015522334 0.0110255028 5437.1314
|
||
|
|
137 -154.1750416897 0.211E-03 0.3015191498 0.0110231742 5517.7412
|
||
|
|
138 -154.1750438701 0.210E-03 0.3015431442 0.0110232059 5528.7223
|
||
|
|
143 -154.1751275264 0.209E-03 0.3019686352 0.0110403544 5574.1263
|
||
|
|
145 -154.1751315240 0.207E-03 0.3020144738 0.0110400148 5610.4732
|
||
|
|
147 -154.1751100752 0.205E-03 0.3019152200 0.0110355172 5616.7051
|
||
|
|
148 -154.1751037528 0.204E-03 0.3018550805 0.0110351598 5681.8124
|
||
|
|
149 -154.1751029800 0.202E-03 0.3018619932 0.0110346688 5708.2159
|
||
|
|
152 -154.1751106772 0.200E-03 0.3019421089 0.0110351199 5712.6481
|
||
|
|
154 -154.1751104508 0.199E-03 0.3019134326 0.0110361041 5732.9936
|
||
|
|
155 -154.1750963678 0.198E-03 0.3018534408 0.0110329989 5801.2502
|
||
|
|
156 -154.1751080785 0.197E-03 0.3019336388 0.0110347096 5855.1537
|
||
|
|
161 -154.1750794867 0.195E-03 0.3017694318 0.0110294108 5883.8572
|
||
|
|
165 -154.1750577316 0.191E-03 0.3016466256 0.0110252988 5909.0501
|
||
|
|
168 -154.1750211875 0.188E-03 0.3014334274 0.0110188865 5923.3632
|
||
|
|
169 -154.1750335284 0.187E-03 0.3015111204 0.0110209008 5948.3821
|
||
|
|
170 -154.1750304938 0.186E-03 0.3014956360 0.0110203356 5979.7466
|
||
|
|
171 -154.1750310071 0.185E-03 0.3014967042 0.0110205323 6020.7091
|
||
|
|
172 -154.1750355644 0.185E-03 0.3015176214 0.0110215409 6038.5684
|
||
|
|
174 -154.1750524530 0.183E-03 0.3016187910 0.0110244520 6049.5152
|
||
|
|
175 -154.1750672330 0.183E-03 0.3017117849 0.0110267764 6129.1923
|
||
|
|
181 -154.1750763619 0.181E-03 0.3017738297 0.0110280257 6172.1961
|
||
|
|
185 -154.1750927260 0.175E-03 0.3018974769 0.0110299379 6175.5571
|
||
|
|
186 -154.1750745987 0.175E-03 0.3017872538 0.0110268815 6176.9362
|
||
|
|
188 -154.1750671352 0.174E-03 0.3017420082 0.0110255301 6207.2043
|
||
|
|
190 -154.1750731697 0.172E-03 0.3017744728 0.0110266114 6226.7995
|
||
|
|
192 -154.1750595914 0.171E-03 0.3017171801 0.0110235748 6265.9226
|
||
|
|
194 -154.1750597781 0.169E-03 0.3017302406 0.0110231837 6272.7504
|
||
|
|
196 -154.1750580719 0.167E-03 0.3017530407 0.0110220346 6278.1431
|
||
|
|
197 -154.1750591033 0.166E-03 0.3017608004 0.0110221090 6295.2093
|
||
|
|
198 -154.1750947515 0.168E-03 0.3019727207 0.0110282014 6316.8501
|
||
|
|
199 -154.1750988032 0.168E-03 0.3020038995 0.0110286420 6353.4539
|
||
|
|
201 -154.1751075108 0.166E-03 0.3020588364 0.0110300087 6375.2159
|
||
|
|
207 -154.1751153857 0.162E-03 0.3021312517 0.0110305401 6397.5849
|
||
|
|
210 -154.1751279066 0.164E-03 0.3021931809 0.0110333219 6422.9761
|
||
|
|
213 -154.1751445486 0.162E-03 0.3023035007 0.0110359145 6436.5127
|
||
|
|
215 -154.1751499226 0.161E-03 0.3023499974 0.0110364483 6491.3282
|
||
|
|
218 -154.1751317379 0.159E-03 0.3022484560 0.0110330091 6541.2119
|
||
|
|
222 -154.1751887606 0.159E-03 0.3025489833 0.0110441291 6544.4353
|
||
|
|
224 -154.1751940055 0.158E-03 0.3026122870 0.0110440703 6591.7402
|
||
|
|
226 -154.1752045332 0.157E-03 0.3026706638 0.0110461753 6596.9458
|
||
|
|
227 -154.1752018448 0.157E-03 0.3026518573 0.0110458509 6635.6831
|
||
|
|
229 -154.1752192370 0.157E-03 0.3027421631 0.0110494447 6644.6074
|
||
|
|
230 -154.1752222965 0.156E-03 0.3027573157 0.0110501675 6659.0022
|
||
|
|
234 -154.1752145324 0.152E-03 0.3027366747 0.0110480647 6667.5811
|
||
|
|
235 -154.1751972474 0.153E-03 0.3026494744 0.0110446455 6682.1505
|
||
|
|
237 -154.1752100380 0.152E-03 0.3027162714 0.0110471048 6700.0018
|
||
|
|
241 -154.1752028818 0.151E-03 0.3026809652 0.0110456050 6748.3862
|
||
|
|
245 -154.1752121396 0.151E-03 0.3027138783 0.0110477487 6781.5722
|
||
|
|
247 -154.1751971573 0.151E-03 0.3026250428 0.0110451201 6804.1007
|
||
|
|
250 -154.1752143589 0.148E-03 0.3027072883 0.0110487585 6824.1905
|
||
|
|
251 -154.1752150121 0.148E-03 0.3027118199 0.0110488940 6836.0641
|
||
|
|
255 -154.1752363843 0.148E-03 0.3028320533 0.0110528428 6860.5491
|
||
|
|
257 -154.1752328820 0.147E-03 0.3028247934 0.0110519527 6879.0331
|
||
|
|
259 -154.1752310664 0.146E-03 0.3028250990 0.0110512824 6895.3885
|
||
|
|
260 -154.1752360785 0.145E-03 0.3028469194 0.0110524318 6927.1182
|
||
|
|
264 -154.1752545903 0.147E-03 0.3029631968 0.0110554357 6944.6756
|
||
|
|
267 -154.1752597409 0.146E-03 0.3030060166 0.0110560022 6953.7662
|
||
|
|
268 -154.1752625299 0.145E-03 0.3030096434 0.0110569177 7008.1083
|
||
|
|
270 -154.1752446451 0.145E-03 0.3028966637 0.0110539727 7041.5012
|
||
|
|
276 -154.1752293152 0.142E-03 0.3028340849 0.0110505106 7049.8023
|
||
|
|
280 -154.1752023430 0.141E-03 0.3026749836 0.0110458263 7066.3692
|
||
|
|
281 -154.1752100416 0.141E-03 0.3027104267 0.0110474875 7090.7995
|
||
|
|
282 -154.1752179582 0.140E-03 0.3027431499 0.0110493316 7099.3641
|
||
|
|
284 -154.1752161810 0.140E-03 0.3027419205 0.0110486272 7121.0362
|
||
|
|
289 -154.1752311812 0.138E-03 0.3028261351 0.0110514160 7165.0912
|
||
|
|
294 -154.1752350264 0.136E-03 0.3028489147 0.0110521709 7179.1107
|
||
|
|
296 -154.1752155642 0.135E-03 0.3027097529 0.0110495709 7204.8351
|
||
|
|
297 -154.1752184018 0.134E-03 0.3027351530 0.0110498119 7227.3997
|
||
|
|
305 -154.1752040772 0.132E-03 0.3026185039 0.0110482952 7251.5273
|
||
|
|
306 -154.1752183357 0.132E-03 0.3026920482 0.0110510647 7253.1729
|
||
|
|
307 -154.1752224616 0.132E-03 0.3027123235 0.0110519815 7272.0961
|
||
|
|
310 -154.1752086213 0.131E-03 0.3026370511 0.0110492762 7306.6021
|
||
|
|
311 -154.1752166789 0.131E-03 0.3026841791 0.0110506487 7326.4341
|
||
|
|
313 -154.1752155392 0.130E-03 0.3026989613 0.0110497673 7337.3443
|
||
|
|
316 -154.1751900657 0.130E-03 0.3025765732 0.0110445045 7341.1842
|
||
|
|
317 -154.1751838256 0.129E-03 0.3025539135 0.0110430312 7347.6555
|
||
|
|
320 -154.1751843552 0.130E-03 0.3025428790 0.0110434996 7378.7571
|
||
|
|
322 -154.1751749722 0.129E-03 0.3024965737 0.0110415401 7423.3033
|
||
|
|
331 -154.1751899775 0.126E-03 0.3026142943 0.0110431758 7452.1543
|
||
|
|
335 -154.1751915345 0.126E-03 0.3026278064 0.0110433212 7481.2945
|
||
|
|
339 -154.1751847476 0.125E-03 0.3025852208 0.0110421769 7483.7652
|
||
|
|
342 -154.1751880892 0.124E-03 0.3025988613 0.0110429261 7508.2861
|
||
|
|
343 -154.1751983167 0.124E-03 0.3026602693 0.0110446681 7567.2181
|
||
|
|
350 -154.1751861142 0.122E-03 0.3026197051 0.0110417383 7583.6221
|
||
|
|
357 -154.1751716292 0.120E-03 0.3025407493 0.0110392108 7616.3273
|
||
|
|
362 -154.1751712617 0.120E-03 0.3025339989 0.0110393111 7652.5281
|
||
|
|
369 -154.1751577593 0.118E-03 0.3024839356 0.0110360283 7692.4376
|
||
|
|
371 -154.1751597643 0.118E-03 0.3024906783 0.0110364981 7699.5211
|
||
|
|
374 -154.1751691869 0.117E-03 0.3025448413 0.0110382153 7718.5306
|
||
|
|
375 -154.1751660374 0.117E-03 0.3025355079 0.0110374394 7728.7911
|
||
|
|
381 -154.1751811715 0.116E-03 0.3026217322 0.0110402276 7775.5412
|
||
|
|
385 -154.1751845773 0.115E-03 0.3026481109 0.0110406261 7810.2201
|
||
|
|
389 -154.1751934821 0.114E-03 0.3027021072 0.0110421369 7811.8672
|
||
|
|
390 -154.1751855673 0.113E-03 0.3026685320 0.0110403962 7829.7959
|
||
|
|
394 -154.1751794404 0.112E-03 0.3026483198 0.0110387834 7845.6592
|
||
|
|
395 -154.1751786057 0.112E-03 0.3026497617 0.0110384321 7889.0067
|
||
|
|
403 -154.1751787790 0.111E-03 0.3026350769 0.0110388508 7890.1961
|
||
|
|
406 -154.1751734224 0.111E-03 0.3026085031 0.0110377496 7907.8385
|
||
|
|
411 -154.1751612234 0.110E-03 0.3025483277 0.0110352562 7909.1643
|
||
|
|
417 -154.1751738227 0.109E-03 0.3026019341 0.0110381645 7920.7458
|
||
|
|
418 -154.1751716210 0.109E-03 0.3025884531 0.0110377610 7939.0873
|
||
|
|
420 -154.1751664193 0.108E-03 0.3025691460 0.0110365340 7963.5420
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 22686140
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.063887 0.9399495
|
||
|
|
# Total weight 1.106986 0.9399495
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 20.792118 GB ] [ VIRT MEM : 23.228584 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 46356.724691 s ] [ CPU TIME: 3224210.879380 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 15848062
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 20.792118 GB ] [ VIRT MEM : 23.228584 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 46356.759859 s ] [ CPU TIME: 3224210.914409 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 15848062
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.052221 0.9503710
|
||
|
|
# Total weight 1.094847 0.9503710
|
||
|
|
* Correlation ratio 0.9035180971751022
|
||
|
|
|
||
|
|
Summary at N_det = 16041524
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.13194458 -154.11865655
|
||
|
|
# Excit. (au) 0.00000000 0.01328802
|
||
|
|
# Excit. (eV) 0.00000000 0.36158571
|
||
|
|
# PT2 -0.05697211 0.00010927 -0.05650987 0.00010823
|
||
|
|
# rPT2 -0.05634513 0.00010806 -0.05589300 0.00010705
|
||
|
|
#
|
||
|
|
# E+PT2 -154.18891669 0.00010927 -154.17516642 0.00010823
|
||
|
|
# E+rPT2 -154.18828971 0.00010806 -154.17454955 0.00010705
|
||
|
|
# Excit. (au) 0.00000000 0.00015452 0.01375027 0.00015380
|
||
|
|
# Excit. (eV) 0.00000000 0.00420482 0.37416400 0.00418501
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 16041524
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 690939
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 6.022684207776692E-012
|
||
|
|
E = -154.131944576118
|
||
|
|
Variance = 0.305266210335949
|
||
|
|
PT norm = 0.105486930074710
|
||
|
|
PT2 = -5.697211130458410E-002
|
||
|
|
rPT2 = -5.634513128351519E-002
|
||
|
|
E+PT2 = -154.188916687423 +/- 1.092651137341740E-004
|
||
|
|
E+rPT2 = -154.188289707402 +/- 1.080626474442221E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 4.704017733211578E-012
|
||
|
|
E = -154.118656551263
|
||
|
|
Variance = 0.302569145951335
|
||
|
|
PT norm = 0.105054909548126
|
||
|
|
PT2 = -5.650986805505681E-002
|
||
|
|
rPT2 = -5.589300302567476E-002
|
||
|
|
E+PT2 = -154.175166419318 +/- 1.082329754830369E-004
|
||
|
|
E+rPT2 = -154.174549554288 +/- 1.070514979836309E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 1.328802485562619E-002 0.361585714926004
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.375026810515348E-002 0.374163999333658
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.374015311344579E-002 0.373888756282276
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.526293004171
|
||
|
|
Vee = 148.930204053674
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.014324767334
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.317551410986
|
||
|
|
Vee = 148.829433678440
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.919641574238
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0629 -154.19891958
|
||
|
|
-0.0689 -154.19560226
|
||
|
|
-0.0751 -154.19725226
|
||
|
|
-0.0836 -154.19728167
|
||
|
|
-0.0923 -154.19768793
|
||
|
|
-0.0987 -154.20150434
|
||
|
|
-0.1241 -154.20259431
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0625 -154.18552791 0.01339167 0.36440606
|
||
|
|
-0.0681 -154.18308730 0.01251496 0.34054953
|
||
|
|
-0.0741 -154.18240700 0.01484527 0.40396045
|
||
|
|
-0.0823 -154.18132488 0.01595679 0.43420644
|
||
|
|
-0.0931 -154.18040421 0.01728372 0.47031416
|
||
|
|
-0.1204 -154.17647943 0.02502491 0.68096274
|
||
|
|
-0.1542 -154.17611428 0.02648003 0.72055861
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 2179387
|
||
|
|
* Number of unique alpha determinants 2179387
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.152061 GB ] [ VIRT MEM : 32.516499 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 52416.153229 s ] [ CPU TIME: 3643948.898124 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 38627074
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 57.66572682559490
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1315722829 0.000172 0.248E-02 -154.1181838997 0.000214 0.250E-02
|
||
|
|
2 -154.1420886394 0.000011 0.416E-03 -154.1287798426 0.000012 0.460E-03
|
||
|
|
3 -154.1424698957 0.000002 0.394E-04 -154.1291666141 0.000002 0.344E-04
|
||
|
|
4 -154.1425360676 0.000000 0.409E-05 -154.1292330623 0.000000 0.303E-05
|
||
|
|
5 -154.1425454449 0.000000 0.104E-05 -154.1292411566 0.000000 0.598E-06
|
||
|
|
6 -154.1425476648 0.000000 0.220E-06 -154.1292427687 0.000000 0.119E-06
|
||
|
|
7 -154.1425482573 0.000000 0.653E-07 -154.1292431136 0.000000 0.312E-07
|
||
|
|
8 -154.1425484361 0.000000 0.177E-07 -154.1292432009 0.000000 0.760E-08
|
||
|
|
9 -154.1425484889 0.000000 0.459E-08 -154.1292432234 0.000000 0.200E-08
|
||
|
|
10 -154.1425485038 0.000000 0.138E-08 -154.1292432292 0.000000 0.600E-09
|
||
|
|
11 -154.1425485079 0.000000 0.370E-09 -154.1292432308 0.000000 0.163E-09
|
||
|
|
12 -154.1425485089 0.000000 0.966E-10 -154.1292432312 0.000000 0.412E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 67.012486 GB ] [ VIRT MEM : 76.838291 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 125857.645186 s ] [ CPU TIME: 8711379.542684 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.858093 GB ] [ VIRT MEM : 32.228409 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 125861.973812 s ] [ CPU TIME: 8711388.419179 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1425485089141
|
||
|
|
* S^2 of state 1 0.3758971021941961E-10
|
||
|
|
* Energy of state 2 -154.1292432312373
|
||
|
|
* S^2 of state 2 0.1816487612022848E-10
|
||
|
|
* Saved determinants 38627074
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.052221 0.9503710
|
||
|
|
# Total weight 1.095013 0.9503710
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.439545 GB ] [ VIRT MEM : 27.760727 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 126460.211858 s ] [ CPU TIME: 8717531.212393 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 38176864
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 25.439545 GB ] [ VIRT MEM : 27.760727 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 126460.297935 s ] [ CPU TIME: 8717537.396716 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 38176864
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1425485089141
|
||
|
|
* PT2 Energy denominator -154.1292432312373
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 38.540646 GB ] [ VIRT MEM : 40.884109 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 126497.692332 s ] [ CPU TIME: 8718867.714589 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 37948167
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 38.540646 GB ] [ VIRT MEM : 40.884109 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 126497.774266 s ] [ CPU TIME: 8718867.796273 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 37948167
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 38296669
|
||
|
|
* Number of fragmented tasks 10074
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 37.37699216637760
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1898839400 0.438E-03 0.2603378624 0.0090201690 1861.4570
|
||
|
|
4 -154.1880666226 0.205E-02 0.2505242178 0.0086717998 2420.5750
|
||
|
|
5 -154.1875260261 0.170E-02 0.2481963508 0.0085480275 2732.9939
|
||
|
|
6 -154.1883571634 0.162E-02 0.2526689662 0.0087052669 2950.6454
|
||
|
|
7 -154.1886605412 0.140E-02 0.2547400958 0.0087453498 3261.2032
|
||
|
|
8 -154.1888749059 0.128E-02 0.2565521066 0.0087620065 3552.2775
|
||
|
|
9 -154.1892439681 0.116E-02 0.2581778801 0.0088392548 3951.0578
|
||
|
|
11 -154.1891360792 0.976E-03 0.2571251560 0.0088296460 4002.8580
|
||
|
|
12 -154.1891544728 0.864E-03 0.2572402291 0.0088337255 4239.6457
|
||
|
|
14 -154.1892950109 0.764E-03 0.2579362563 0.0088660745 4502.9866
|
||
|
|
15 -154.1893028747 0.716E-03 0.2582262433 0.0088615884 4633.3483
|
||
|
|
17 -154.1894488739 0.662E-03 0.2590004824 0.0088892547 4697.3510
|
||
|
|
18 -154.1893620489 0.648E-03 0.2586110502 0.0088711530 4929.6695
|
||
|
|
19 -154.1895623660 0.645E-03 0.2597639236 0.0089044502 5054.2856
|
||
|
|
20 -154.1895949285 0.602E-03 0.2600226697 0.0089066878 5326.2597
|
||
|
|
21 -154.1895918825 0.572E-03 0.2602631305 0.0088982332 5340.4376
|
||
|
|
22 -154.1895734577 0.545E-03 0.2600610233 0.0088964816 5475.9605
|
||
|
|
23 -154.1895258608 0.514E-03 0.2597729347 0.0088897002 5586.6652
|
||
|
|
24 -154.1896687825 0.512E-03 0.2607569079 0.0089092058 5840.0631
|
||
|
|
26 -154.1901484145 0.578E-03 0.2632491623 0.0090045595 5852.1840
|
||
|
|
27 -154.1902315475 0.563E-03 0.2637306032 0.0090189365 6004.4669
|
||
|
|
28 -154.1901814700 0.544E-03 0.2633956024 0.0090114373 6352.3825
|
||
|
|
29 -154.1902076555 0.532E-03 0.2635981291 0.0090149357 6428.9638
|
||
|
|
30 -154.1901236820 0.521E-03 0.2630402184 0.0090018595 6641.8769
|
||
|
|
32 -154.1901073521 0.489E-03 0.2627168670 0.0090063584 6873.8301
|
||
|
|
34 -154.1901185803 0.462E-03 0.2628776789 0.0090045622 7089.7957
|
||
|
|
35 -154.1901360029 0.450E-03 0.2629530079 0.0090081848 7123.0615
|
||
|
|
36 -154.1901446856 0.437E-03 0.2629545260 0.0090110386 7189.0603
|
||
|
|
37 -154.1901948493 0.428E-03 0.2632635997 0.0090189269 7301.4249
|
||
|
|
38 -154.1901791880 0.418E-03 0.2631926726 0.0090152116 7383.2628
|
||
|
|
39 -154.1902726794 0.418E-03 0.2637677692 0.0090305149 7485.5369
|
||
|
|
41 -154.1901944908 0.401E-03 0.2633958798 0.0090136859 7755.7984
|
||
|
|
42 -154.1902030001 0.399E-03 0.2634142140 0.0090163591 7849.0781
|
||
|
|
43 -154.1902430058 0.392E-03 0.2637396688 0.0090202227 7975.0361
|
||
|
|
45 -154.1901665081 0.379E-03 0.2634043090 0.0090037850 8007.6118
|
||
|
|
46 -154.1901432784 0.371E-03 0.2632783133 0.0089998093 8146.5339
|
||
|
|
47 -154.1900601850 0.373E-03 0.2628527126 0.0089832462 8320.2101
|
||
|
|
49 -154.1901419113 0.392E-03 0.2632557345 0.0089995251 8386.1634
|
||
|
|
50 -154.1901747515 0.385E-03 0.2634443345 0.0090046298 8588.6381
|
||
|
|
53 -154.1902419308 0.368E-03 0.2638267534 0.0090173559 8676.9654
|
||
|
|
55 -154.1901813238 0.358E-03 0.2636047376 0.0090031334 8678.8974
|
||
|
|
56 -154.1902034301 0.352E-03 0.2637482693 0.0090063415 8720.1083
|
||
|
|
58 -154.1901932371 0.340E-03 0.2636920633 0.0090039446 8794.2156
|
||
|
|
59 -154.1901453920 0.337E-03 0.2634307030 0.0089948549 8823.1264
|
||
|
|
60 -154.1901585479 0.332E-03 0.2634225991 0.0089999773 8968.5670
|
||
|
|
61 -154.1901035591 0.331E-03 0.2630654739 0.0089916885 9000.5651
|
||
|
|
62 -154.1901026065 0.326E-03 0.2630242678 0.0089923737 9188.2711
|
||
|
|
65 -154.1902394100 0.337E-03 0.2637798683 0.0090182766 9192.9181
|
||
|
|
67 -154.1901466361 0.334E-03 0.2632975610 0.0090000100 9243.0159
|
||
|
|
70 -154.1901322643 0.320E-03 0.2632659557 0.0089961054 9443.8910
|
||
|
|
74 -154.1901077673 0.312E-03 0.2630522869 0.0089939705 9491.5523
|
||
|
|
76 -154.1901293366 0.305E-03 0.2631414375 0.0089990887 9532.8485
|
||
|
|
77 -154.1900897319 0.299E-03 0.2629606616 0.0089906200 9634.8442
|
||
|
|
78 -154.1901267188 0.297E-03 0.2631301823 0.0089985754 9653.3863
|
||
|
|
80 -154.1901472851 0.296E-03 0.2632745424 0.0090012868 9736.9943
|
||
|
|
81 -154.1901483919 0.292E-03 0.2633212664 0.0090003097 9762.3015
|
||
|
|
82 -154.1901978552 0.293E-03 0.2636552909 0.0090076530 9817.9701
|
||
|
|
84 -154.1901569153 0.291E-03 0.2634179243 0.0090008919 9888.4699
|
||
|
|
85 -154.1901260710 0.290E-03 0.2632264338 0.0089960684 9964.3204
|
||
|
|
86 -154.1901021267 0.287E-03 0.2630529990 0.0089928637 9996.0793
|
||
|
|
87 -154.1901041421 0.284E-03 0.2630412038 0.0089940173 10018.7950
|
||
|
|
89 -154.1900299384 0.283E-03 0.2625998784 0.0089812646 10142.3762
|
||
|
|
91 -154.1900587884 0.273E-03 0.2628057884 0.0089848936 10172.7269
|
||
|
|
92 -154.1900713968 0.270E-03 0.2628980594 0.0089863602 10184.9584
|
||
|
|
93 -154.1900487603 0.268E-03 0.2628131768 0.0089810277 10287.8994
|
||
|
|
97 -154.1900023285 0.262E-03 0.2626070582 0.0089705625 10344.5513
|
||
|
|
98 -154.1899811070 0.260E-03 0.2624554817 0.0089676853 10365.5945
|
||
|
|
100 -154.1899327275 0.258E-03 0.2621775119 0.0089593173 10423.0762
|
||
|
|
101 -154.1899544129 0.256E-03 0.2623208422 0.0089621575 10428.6314
|
||
|
|
103 -154.1899342513 0.252E-03 0.2622144901 0.0089581491 10604.1163
|
||
|
|
105 -154.1899546066 0.248E-03 0.2623291797 0.0089620942 10621.9452
|
||
|
|
107 -154.1899006074 0.246E-03 0.2620383978 0.0089516558 10657.4729
|
||
|
|
109 -154.1899056144 0.244E-03 0.2620664033 0.0089526493 10702.1450
|
||
|
|
110 -154.1899374605 0.244E-03 0.2622447946 0.0089583543 10724.5475
|
||
|
|
111 -154.1899109598 0.243E-03 0.2620840411 0.0089536757 10818.2785
|
||
|
|
113 -154.1899321555 0.240E-03 0.2621453164 0.0089593307 10896.7244
|
||
|
|
115 -154.1899129349 0.235E-03 0.2620304591 0.0089560911 10926.9160
|
||
|
|
118 -154.1899013893 0.230E-03 0.2619648143 0.0089540785 10970.4959
|
||
|
|
119 -154.1898853699 0.228E-03 0.2618856462 0.0089506905 11001.8938
|
||
|
|
120 -154.1898902863 0.226E-03 0.2619285677 0.0089512133 11061.6588
|
||
|
|
121 -154.1899007951 0.224E-03 0.2619520437 0.0089546027 11073.0154
|
||
|
|
122 -154.1898956384 0.223E-03 0.2619155270 0.0089539895 11138.0371
|
||
|
|
123 -154.1898966377 0.221E-03 0.2619288552 0.0089539397 11226.9430
|
||
|
|
124 -154.1899148784 0.220E-03 0.2620121023 0.0089578908 11228.7524
|
||
|
|
125 -154.1899449249 0.220E-03 0.2621529616 0.0089641254 11297.6757
|
||
|
|
126 -154.1899117211 0.221E-03 0.2619592106 0.0089583087 11352.5876
|
||
|
|
127 -154.1899239849 0.219E-03 0.2620546435 0.0089597168 11359.1558
|
||
|
|
128 -154.1899340266 0.218E-03 0.2620989924 0.0089618529 11417.2460
|
||
|
|
129 -154.1899161175 0.217E-03 0.2619672780 0.0089594998 11432.9102
|
||
|
|
131 -154.1898980227 0.215E-03 0.2618702557 0.0089561558 11497.0522
|
||
|
|
134 -154.1898889727 0.210E-03 0.2618045221 0.0089547923 11548.0995
|
||
|
|
135 -154.1899131496 0.210E-03 0.2619003084 0.0089608061 11567.7062
|
||
|
|
136 -154.1899188136 0.208E-03 0.2619352695 0.0089619291 11626.6513
|
||
|
|
137 -154.1899056836 0.206E-03 0.2618069638 0.0089610557 11673.4636
|
||
|
|
138 -154.1899196551 0.205E-03 0.2618942573 0.0089633748 11689.6105
|
||
|
|
139 -154.1899291949 0.204E-03 0.2619535119 0.0089648331 11730.8701
|
||
|
|
141 -154.1899646589 0.205E-03 0.2621469087 0.0089714196 11751.1049
|
||
|
|
142 -154.1899876861 0.205E-03 0.2622328382 0.0089768979 11931.4053
|
||
|
|
145 -154.1899850434 0.198E-03 0.2622451767 0.0089753539 11957.8363
|
||
|
|
148 -154.1899637266 0.195E-03 0.2621462038 0.0089709164 12043.4429
|
||
|
|
150 -154.1900203739 0.201E-03 0.2624719525 0.0089810931 12120.7713
|
||
|
|
152 -154.1900658223 0.202E-03 0.2626829118 0.0089908300 12142.2533
|
||
|
|
153 -154.1900812537 0.201E-03 0.2627135174 0.0089958019 12199.2779
|
||
|
|
154 -154.1900876983 0.200E-03 0.2627858059 0.0089959931 12235.7584
|
||
|
|
155 -154.1900800833 0.199E-03 0.2627462883 0.0089945622 12257.9213
|
||
|
|
156 -154.1900905957 0.198E-03 0.2628047672 0.0089965606 12289.7192
|
||
|
|
157 -154.1901211912 0.199E-03 0.2629796235 0.0090017442 12335.4378
|
||
|
|
158 -154.1900987295 0.199E-03 0.2628570427 0.0089974138 12345.2014
|
||
|
|
159 -154.1900977327 0.195E-03 0.2628428157 0.0089974908 12473.9672
|
||
|
|
163 -154.1901802269 0.196E-03 0.2632999161 0.0090127212 12513.4139
|
||
|
|
165 -154.1901838870 0.193E-03 0.2633048874 0.0090140049 12541.8769
|
||
|
|
167 -154.1901905475 0.191E-03 0.2633593855 0.0090148121 12608.6182
|
||
|
|
168 -154.1901843441 0.189E-03 0.2633421129 0.0090131623 12615.3416
|
||
|
|
169 -154.1901999994 0.189E-03 0.2634455950 0.0090155431 12639.7519
|
||
|
|
170 -154.1902012331 0.188E-03 0.2634500694 0.0090157459 12744.4800
|
||
|
|
172 -154.1901954340 0.186E-03 0.2634283223 0.0090142576 12809.5968
|
||
|
|
173 -154.1901733696 0.186E-03 0.2633084829 0.0090101040 12814.6714
|
||
|
|
174 -154.1901785668 0.185E-03 0.2633189368 0.0090117267 12861.9562
|
||
|
|
175 -154.1901710596 0.184E-03 0.2632670452 0.0090106791 12911.1899
|
||
|
|
176 -154.1901488367 0.184E-03 0.2631221078 0.0090071664 12996.3369
|
||
|
|
181 -154.1901883359 0.181E-03 0.2633446011 0.0090140582 13019.7678
|
||
|
|
182 -154.1901754998 0.181E-03 0.2632661341 0.0090119378 13081.1955
|
||
|
|
185 -154.1901504934 0.179E-03 0.2631412783 0.0090069294 13093.7133
|
||
|
|
186 -154.1901842983 0.179E-03 0.2633423099 0.0090127374 13120.9382
|
||
|
|
188 -154.1901935895 0.177E-03 0.2633945784 0.0090145761 13188.9456
|
||
|
|
189 -154.1901923025 0.176E-03 0.2633897995 0.0090143241 13212.4871
|
||
|
|
190 -154.1901837100 0.176E-03 0.2633238968 0.0090133144 13278.9842
|
||
|
|
191 -154.1902021211 0.176E-03 0.2634436712 0.0090162211 13288.3025
|
||
|
|
193 -154.1901851523 0.174E-03 0.2633151463 0.0090142210 13308.0640
|
||
|
|
194 -154.1902153058 0.176E-03 0.2634863007 0.0090198252 13365.3712
|
||
|
|
197 -154.1902178251 0.174E-03 0.2634892875 0.0090205176 13423.3449
|
||
|
|
198 -154.1902258132 0.174E-03 0.2635382562 0.0090219046 13464.4729
|
||
|
|
201 -154.1902896611 0.175E-03 0.2638655483 0.0090346080 13474.9353
|
||
|
|
202 -154.1902955581 0.174E-03 0.2638826947 0.0090361014 13478.5616
|
||
|
|
203 -154.1902830228 0.174E-03 0.2638118104 0.0090338340 13522.0734
|
||
|
|
204 -154.1902901898 0.173E-03 0.2638497948 0.0090350989 13546.6326
|
||
|
|
205 -154.1902831295 0.172E-03 0.2638117812 0.0090338269 13553.4845
|
||
|
|
206 -154.1902586152 0.173E-03 0.2636650066 0.0090296159 13563.3557
|
||
|
|
207 -154.1902603403 0.172E-03 0.2636744067 0.0090299529 13602.6137
|
||
|
|
208 -154.1902671056 0.172E-03 0.2637142187 0.0090310214 13614.6041
|
||
|
|
212 -154.1902546802 0.171E-03 0.2636356289 0.0090289575 13647.1325
|
||
|
|
213 -154.1902463150 0.170E-03 0.2635927553 0.0090272775 13697.0055
|
||
|
|
215 -154.1902593179 0.169E-03 0.2636790859 0.0090294647 13718.1044
|
||
|
|
216 -154.1902547663 0.168E-03 0.2636586664 0.0090284714 13811.2635
|
||
|
|
220 -154.1902166445 0.169E-03 0.2634026621 0.0090228053 13847.6103
|
||
|
|
221 -154.1902076355 0.168E-03 0.2633538304 0.0090211849 13900.3151
|
||
|
|
222 -154.1902109973 0.167E-03 0.2633807565 0.0090216828 13909.4068
|
||
|
|
224 -154.1902393175 0.167E-03 0.2635470911 0.0090266170 14049.1783
|
||
|
|
229 -154.1902445128 0.164E-03 0.2635914233 0.0090271952 14071.8124
|
||
|
|
230 -154.1902355796 0.164E-03 0.2635419093 0.0090254722 14103.9145
|
||
|
|
231 -154.1902189887 0.164E-03 0.2634462028 0.0090225236 14125.1594
|
||
|
|
234 -154.1902270900 0.163E-03 0.2634894191 0.0090241204 14139.5192
|
||
|
|
235 -154.1902364906 0.162E-03 0.2635479350 0.0090257304 14207.4703
|
||
|
|
239 -154.1902641876 0.161E-03 0.2637105977 0.0090304682 14247.3180
|
||
|
|
241 -154.1902697667 0.161E-03 0.2637373110 0.0090316989 14257.4111
|
||
|
|
242 -154.1902553449 0.161E-03 0.2636697437 0.0090287334 14288.8092
|
||
|
|
244 -154.1902474193 0.160E-03 0.2636244179 0.0090273074 14475.1416
|
||
|
|
254 -154.1902499835 0.156E-03 0.2636374649 0.0090277936 14585.1446
|
||
|
|
257 -154.1902402220 0.154E-03 0.2636013194 0.0090253277 14601.5087
|
||
|
|
258 -154.1902389399 0.153E-03 0.2636041319 0.0090248400 14622.2930
|
||
|
|
259 -154.1902517384 0.153E-03 0.2636753829 0.0090272139 14664.7601
|
||
|
|
262 -154.1902344484 0.152E-03 0.2635784245 0.0090239945 14710.8604
|
||
|
|
263 -154.1902396821 0.152E-03 0.2636029834 0.0090251031 14733.1355
|
||
|
|
264 -154.1902446734 0.151E-03 0.2636181289 0.0090263711 14736.3385
|
||
|
|
265 -154.1902303990 0.151E-03 0.2635408293 0.0090236766 14842.6728
|
||
|
|
269 -154.1902299856 0.149E-03 0.2635181201 0.0090242849 14911.5076
|
||
|
|
275 -154.1902156910 0.147E-03 0.2634391134 0.0090216633 14957.2943
|
||
|
|
276 -154.1902246754 0.147E-03 0.2634820412 0.0090235385 14986.4934
|
||
|
|
277 -154.1902298673 0.146E-03 0.2635165457 0.0090243087 15049.5465
|
||
|
|
280 -154.1902440710 0.146E-03 0.2635855903 0.0090271553 15073.9601
|
||
|
|
281 -154.1902546071 0.145E-03 0.2636534000 0.0090288323 15108.2521
|
||
|
|
284 -154.1902886879 0.144E-03 0.2638232433 0.0090358078 15156.6559
|
||
|
|
289 -154.1903047891 0.143E-03 0.2639279759 0.0090383375 15203.5881
|
||
|
|
290 -154.1903022056 0.142E-03 0.2639225388 0.0090376203 15262.8303
|
||
|
|
294 -154.1902830629 0.142E-03 0.2638209560 0.0090339494 15291.6240
|
||
|
|
296 -154.1902825275 0.141E-03 0.2638146976 0.0090340170 15325.7059
|
||
|
|
297 -154.1902797623 0.140E-03 0.2637965444 0.0090335967 15337.7091
|
||
|
|
298 -154.1902756701 0.140E-03 0.2637795577 0.0090327231 15342.2278
|
||
|
|
299 -154.1902654987 0.140E-03 0.2637272445 0.0090307795 15399.5994
|
||
|
|
300 -154.1902680036 0.140E-03 0.2637374702 0.0090313654 15434.8873
|
||
|
|
302 -154.1902772832 0.139E-03 0.2638070808 0.0090326055 15480.0389
|
||
|
|
305 -154.1902781498 0.138E-03 0.2637949716 0.0090333512 15503.3703
|
||
|
|
306 -154.1902713766 0.138E-03 0.2637565458 0.0090320969 15507.9071
|
||
|
|
308 -154.1902570329 0.137E-03 0.2636825451 0.0090292759 15556.7139
|
||
|
|
311 -154.1902673028 0.137E-03 0.2637500077 0.0090307500 15630.0828
|
||
|
|
316 -154.1902748613 0.136E-03 0.2637776315 0.0090325400 15676.0826
|
||
|
|
317 -154.1902721357 0.135E-03 0.2637621270 0.0090320644 15719.2568
|
||
|
|
318 -154.1902725259 0.135E-03 0.2637595162 0.0090319176 15730.0882
|
||
|
|
320 -154.1902726322 0.134E-03 0.2637648508 0.0090318248 15744.4996
|
||
|
|
322 -154.1902725876 0.133E-03 0.2637624612 0.0090319025 15768.0236
|
||
|
|
323 -154.1902812468 0.133E-03 0.2638128793 0.0090334541 15781.0852
|
||
|
|
324 -154.1902868666 0.133E-03 0.2638454878 0.0090344848 15809.8315
|
||
|
|
325 -154.1902820059 0.132E-03 0.2638236728 0.0090334618 15812.0123
|
||
|
|
327 -154.1902714743 0.132E-03 0.2637681036 0.0090314172 15845.2908
|
||
|
|
329 -154.1902803824 0.131E-03 0.2638183775 0.0090330319 15927.8816
|
||
|
|
330 -154.1902785577 0.131E-03 0.2638059283 0.0090327339 15950.1034
|
||
|
|
335 -154.1902906011 0.130E-03 0.2638832457 0.0090345324 15982.1994
|
||
|
|
340 -154.1902602996 0.128E-03 0.2636933429 0.0090296733 15992.6035
|
||
|
|
342 -154.1902436847 0.128E-03 0.2636082204 0.0090264860 16017.8739
|
||
|
|
343 -154.1902396533 0.128E-03 0.2635873226 0.0090256835 16040.9563
|
||
|
|
346 -154.1902446006 0.127E-03 0.2636039149 0.0090269659 16121.4880
|
||
|
|
348 -154.1902414903 0.126E-03 0.2635848504 0.0090263620 16132.4292
|
||
|
|
351 -154.1902443420 0.125E-03 0.2635799341 0.0090274030 16147.1774
|
||
|
|
352 -154.1902480216 0.125E-03 0.2636011749 0.0090280318 16192.2178
|
||
|
|
356 -154.1902381787 0.123E-03 0.2635601912 0.0090257578 16218.2012
|
||
|
|
357 -154.1902298447 0.123E-03 0.2635175346 0.0090241512 16263.3854
|
||
|
|
359 -154.1902304650 0.123E-03 0.2635269873 0.0090240715 16276.2043
|
||
|
|
360 -154.1902308049 0.122E-03 0.2635354565 0.0090239350 16306.3757
|
||
|
|
363 -154.1902289080 0.121E-03 0.2635238366 0.0090235981 16319.8082
|
||
|
|
364 -154.1902258681 0.121E-03 0.2635139199 0.0090228789 16337.9162
|
||
|
|
367 -154.1902134352 0.121E-03 0.2634549516 0.0090202532 16371.1362
|
||
|
|
369 -154.1902247572 0.121E-03 0.2635168522 0.0090223951 16404.4704
|
||
|
|
371 -154.1902521279 0.119E-03 0.2637029674 0.0090264519 16476.8573
|
||
|
|
373 -154.1902429055 0.119E-03 0.2636570724 0.0090246191 16480.0322
|
||
|
|
374 -154.1902332159 0.119E-03 0.2636052315 0.0090227919 16498.1974
|
||
|
|
378 -154.1902276221 0.118E-03 0.2635554060 0.0090224119 16534.0737
|
||
|
|
379 -154.1902215306 0.118E-03 0.2635173104 0.0090213812 16544.7872
|
||
|
|
380 -154.1902110640 0.118E-03 0.2634637892 0.0090193506 16560.3462
|
||
|
|
381 -154.1902031723 0.118E-03 0.2634206809 0.0090178544 16596.4767
|
||
|
|
382 -154.1902001394 0.118E-03 0.2633993627 0.0090174851 16658.3646
|
||
|
|
383 -154.1901954290 0.118E-03 0.2633780451 0.0090164769 16679.5473
|
||
|
|
384 -154.1901982076 0.117E-03 0.2634020327 0.0090167355 16686.8096
|
||
|
|
386 -154.1901907001 0.117E-03 0.2633680080 0.0090151148 16783.1552
|
||
|
|
395 -154.1902229863 0.115E-03 0.2635176846 0.0090219483 16836.9980
|
||
|
|
399 -154.1902213516 0.114E-03 0.2635156420 0.0090214455 16877.1570
|
||
|
|
402 -154.1902137586 0.114E-03 0.2634764515 0.0090199565 16898.1168
|
||
|
|
405 -154.1901978343 0.113E-03 0.2633825630 0.0090172254 16918.7065
|
||
|
|
406 -154.1902075266 0.113E-03 0.2634377842 0.0090189748 16932.6286
|
||
|
|
407 -154.1902071738 0.113E-03 0.2634289974 0.0090190984 16951.1972
|
||
|
|
409 -154.1902013627 0.113E-03 0.2633897019 0.0090181759 16961.4654
|
||
|
|
410 -154.1901942896 0.112E-03 0.2633430294 0.0090170982 17007.6616
|
||
|
|
413 -154.1901822719 0.112E-03 0.2632791945 0.0090148202 17014.5673
|
||
|
|
414 -154.1901928490 0.112E-03 0.2633464211 0.0090165320 17039.4854
|
||
|
|
415 -154.1901870649 0.112E-03 0.2633192657 0.0090153358 17040.6098
|
||
|
|
416 -154.1901880165 0.112E-03 0.2633310341 0.0090153433 17068.9837
|
||
|
|
418 -154.1902166822 0.111E-03 0.2635063143 0.0090201649 17097.6117
|
||
|
|
421 -154.1902033046 0.110E-03 0.2634265167 0.0090177925 17114.0329
|
||
|
|
423 -154.1902084881 0.110E-03 0.2634525623 0.0090188575 17158.5746
|
||
|
|
424 -154.1902157869 0.110E-03 0.2634934569 0.0090201761 17172.7742
|
||
|
|
425 -154.1902205504 0.110E-03 0.2635178672 0.0090211370 17176.6577
|
||
|
|
426 -154.1902219232 0.110E-03 0.2635309241 0.0090212292 17219.6232
|
||
|
|
430 -154.1902033131 0.109E-03 0.2634175675 0.0090181390 17235.5134
|
||
|
|
432 -154.1902122636 0.109E-03 0.2634827131 0.0090193976 17249.6282
|
||
|
|
437 -154.1902078193 0.108E-03 0.2634696890 0.0090183011 17279.5425
|
||
|
|
438 -154.1902115789 0.107E-03 0.2634905674 0.0090190028 17326.9043
|
||
|
|
442 -154.1902056004 0.107E-03 0.2634526803 0.0090180788 17385.6443
|
||
|
|
446 -154.1902145074 0.106E-03 0.2635069605 0.0090195025 17432.3136
|
||
|
|
450 -154.1902244005 0.106E-03 0.2635630467 0.0090213263 17496.4811
|
||
|
|
454 -154.1902369041 0.107E-03 0.2636233732 0.0090238467 17606.3543
|
||
|
|
472 -154.1902335284 0.105E-03 0.2636042230 0.0090232224 17609.0645
|
||
|
|
473 -154.1902335907 0.105E-03 0.2636077477 0.0090231729 17663.5453
|
||
|
|
474 -154.1902371657 0.104E-03 0.2636441999 0.0090233526 17690.3753
|
||
|
|
479 -154.1902363020 0.104E-03 0.2636398235 0.0090232262 17718.0203
|
||
|
|
483 -154.1902486195 0.103E-03 0.2636981242 0.0090256994 17735.8637
|
||
|
|
485 -154.1902512362 0.103E-03 0.2637303061 0.0090256605 17771.8653
|
||
|
|
487 -154.1902530538 0.103E-03 0.2637439699 0.0090259500 17794.1053
|
||
|
|
489 -154.1902522657 0.102E-03 0.2637470804 0.0090256641 17801.5161
|
||
|
|
490 -154.1902586937 0.102E-03 0.2637903534 0.0090266439 17882.2023
|
||
|
|
493 -154.1902813738 0.103E-03 0.2639171548 0.0090307429 17883.4914
|
||
|
|
495 -154.1902762332 0.103E-03 0.2638812863 0.0090299750 17901.5363
|
||
|
|
504 -154.1902679266 0.102E-03 0.2638449242 0.0090280870 17928.8093
|
||
|
|
505 -154.1902697558 0.102E-03 0.2638552599 0.0090284055 17971.6414
|
||
|
|
510 -154.1902788612 0.101E-03 0.2638937032 0.0090303151 18013.6571
|
||
|
|
516 -154.1902876339 0.999E-04 0.2639461978 0.0090318468 18062.7069
|
||
|
|
519 -154.1902930495 0.994E-04 0.2639802068 0.0090327702 18074.7940
|
||
|
|
520 -154.1902895066 0.993E-04 0.2639545609 0.0090322959 18089.5684
|
||
|
|
528 -154.1902975296 0.986E-04 0.2640077284 0.0090335741 18104.0733
|
||
|
|
530 -154.1902959363 0.982E-04 0.2639960367 0.0090334089 18126.0299
|
||
|
|
531 -154.1902923661 0.981E-04 0.2639779155 0.0090327182 18164.6764
|
||
|
|
532 -154.1902986684 0.981E-04 0.2640149147 0.0090338417 18181.4815
|
||
|
|
534 -154.1903028156 0.979E-04 0.2640327034 0.0090347060 18211.3529
|
||
|
|
540 -154.1902933178 0.975E-04 0.2639785145 0.0090330108 18218.0012
|
||
|
|
542 -154.1902876800 0.972E-04 0.2639446022 0.0090320429 18226.5502
|
||
|
|
544 -154.1902831969 0.974E-04 0.2639048876 0.0090315804 18270.6686
|
||
|
|
545 -154.1902742091 0.976E-04 0.2638542040 0.0090299644 18296.1361
|
||
|
|
548 -154.1902692045 0.971E-04 0.2638246886 0.0090290199 18327.7544
|
||
|
|
551 -154.1902541216 0.972E-04 0.2637437908 0.0090261677 18377.0752
|
||
|
|
552 -154.1902524770 0.971E-04 0.2637357221 0.0090258356 18385.8136
|
||
|
|
556 -154.1902517704 0.965E-04 0.2637432287 0.0090254125 18414.8969
|
||
|
|
558 -154.1902518902 0.961E-04 0.2637509728 0.0090252664 18433.1254
|
||
|
|
559 -154.1902533585 0.960E-04 0.2637600749 0.0090255041 18452.7344
|
||
|
|
561 -154.1902415395 0.960E-04 0.2636941081 0.0090233575 18464.0412
|
||
|
|
563 -154.1902458225 0.958E-04 0.2637189161 0.0090241532 18485.2952
|
||
|
|
564 -154.1902474501 0.957E-04 0.2637306883 0.0090243652 18490.4891
|
||
|
|
565 -154.1902513638 0.956E-04 0.2637475979 0.0090252357 18582.3559
|
||
|
|
571 -154.1902544874 0.952E-04 0.2637750449 0.0090255316 18592.2596
|
||
|
|
572 -154.1902498315 0.951E-04 0.2637528672 0.0090245802 18695.1315
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 41.151833 GB ] [ VIRT MEM : 46.723114 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 145351.773402 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 37943605
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 41.151833 GB ] [ VIRT MEM : 46.723114 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 145351.857010 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 37943605
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 38246995
|
||
|
|
* Number of fragmented tasks 8460
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 37.37676664572209
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1763421079 0.208E-02 0.2571683647 0.0090129979 2035.5723
|
||
|
|
4 -154.1772266998 0.169E-02 0.2628875336 0.0091605920 2302.0588
|
||
|
|
5 -154.1767973481 0.127E-02 0.2613524508 0.0090538341 2870.2187
|
||
|
|
6 -154.1768289837 0.103E-02 0.2624969509 0.0090243234 3134.6108
|
||
|
|
7 -154.1771478655 0.876E-03 0.2647066795 0.0090669240 3445.5345
|
||
|
|
8 -154.1768520424 0.856E-03 0.2627622311 0.0090207783 3659.8373
|
||
|
|
9 -154.1768644988 0.754E-03 0.2626815625 0.0090279648 3880.6159
|
||
|
|
10 -154.1770040415 0.682E-03 0.2632324562 0.0090581275 3897.5927
|
||
|
|
11 -154.1777158882 0.961E-03 0.2667052110 0.0092089591 4118.3102
|
||
|
|
12 -154.1776553372 0.917E-03 0.2666671749 0.0091890011 4242.1908
|
||
|
|
14 -154.1776164357 0.781E-03 0.2668465966 0.0091705665 4582.4278
|
||
|
|
15 -154.1775310795 0.731E-03 0.2663809407 0.0091541889 4613.3462
|
||
|
|
16 -154.1775125252 0.719E-03 0.2663934244 0.0091484329 4645.9510
|
||
|
|
17 -154.1771878961 0.751E-03 0.2646231030 0.0090863315 4712.0324
|
||
|
|
18 -154.1770943715 0.726E-03 0.2641436705 0.0090664162 5010.8493
|
||
|
|
19 -154.1769473162 0.702E-03 0.2635802584 0.0090322780 5102.7048
|
||
|
|
20 -154.1767700775 0.665E-03 0.2627222690 0.0089976109 5296.3670
|
||
|
|
21 -154.1768551734 0.638E-03 0.2632532850 0.0090110514 5407.0881
|
||
|
|
22 -154.1769630091 0.618E-03 0.2637411220 0.0090335588 5460.0317
|
||
|
|
23 -154.1769113822 0.604E-03 0.2636821519 0.0090179101 5568.4429
|
||
|
|
24 -154.1768125960 0.586E-03 0.2631753071 0.0089973027 5712.0728
|
||
|
|
26 -154.1765872800 0.566E-03 0.2617926763 0.0089599071 5860.8772
|
||
|
|
27 -154.1764131628 0.550E-03 0.2607146122 0.0089302148 5974.8889
|
||
|
|
28 -154.1765734955 0.554E-03 0.2615238198 0.0089622993 6267.3127
|
||
|
|
29 -154.1764808240 0.542E-03 0.2610766918 0.0089432786 6331.0522
|
||
|
|
30 -154.1765878251 0.535E-03 0.2616391233 0.0089638938 6554.5717
|
||
|
|
32 -154.1765652163 0.513E-03 0.2613930745 0.0089646709 6770.0757
|
||
|
|
34 -154.1764729069 0.476E-03 0.2608312556 0.0089484075 6960.7247
|
||
|
|
36 -154.1764462963 0.445E-03 0.2606246056 0.0089454100 7001.5031
|
||
|
|
37 -154.1764017556 0.435E-03 0.2603573964 0.0089370238 7140.2517
|
||
|
|
38 -154.1764710546 0.429E-03 0.2607093192 0.0089503299 7188.1481
|
||
|
|
39 -154.1762780197 0.443E-03 0.2595438876 0.0089172619 7230.4961
|
||
|
|
40 -154.1762992561 0.432E-03 0.2596415067 0.0089214832 7269.3538
|
||
|
|
41 -154.1762089688 0.431E-03 0.2591199654 0.0089050948 7382.5512
|
||
|
|
42 -154.1761496619 0.425E-03 0.2587809529 0.0088942742 7500.8109
|
||
|
|
43 -154.1762384364 0.420E-03 0.2592468397 0.0089113367 7695.2118
|
||
|
|
44 -154.1761758579 0.415E-03 0.2589067849 0.0088991686 7836.0218
|
||
|
|
46 -154.1763165566 0.464E-03 0.2594831603 0.0089316738 7873.9574
|
||
|
|
47 -154.1762973827 0.451E-03 0.2594010464 0.0089280607 7929.1887
|
||
|
|
49 -154.1763441053 0.436E-03 0.2597729174 0.0089326325 8012.5517
|
||
|
|
50 -154.1764635321 0.440E-03 0.2603097531 0.0089585499 8081.7578
|
||
|
|
51 -154.1765377897 0.438E-03 0.2607790482 0.0089702171 8282.2629
|
||
|
|
53 -154.1764897324 0.428E-03 0.2606262352 0.0089576712 8387.3321
|
||
|
|
55 -154.1764489747 0.417E-03 0.2604648280 0.0089483012 8535.1438
|
||
|
|
60 -154.1763594607 0.394E-03 0.2600917537 0.0089269777 8541.0423
|
||
|
|
61 -154.1762940058 0.393E-03 0.2597240916 0.0089152774 8554.1248
|
||
|
|
62 -154.1763422730 0.389E-03 0.2599769846 0.0089243638 8592.2663
|
||
|
|
63 -154.1763540960 0.383E-03 0.2601550568 0.0089228673 8648.8049
|
||
|
|
64 -154.1762692182 0.387E-03 0.2596531834 0.0089081294 8667.7473
|
||
|
|
65 -154.1762303681 0.383E-03 0.2594285991 0.0089016393 8748.3394
|
||
|
|
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|
|
406 -154.1762521208 0.124E-03 0.2597939735 0.0088945720 15955.1701
|
||
|
|
409 -154.1762745305 0.124E-03 0.2599148392 0.0088988622 16009.8039
|
||
|
|
411 -154.1762845914 0.124E-03 0.2599730811 0.0089006192 16045.5241
|
||
|
|
414 -154.1762806252 0.124E-03 0.2599515333 0.0088998451 16056.5521
|
||
|
|
418 -154.1762991107 0.124E-03 0.2600482518 0.0089033146 16105.3881
|
||
|
|
421 -154.1763053174 0.123E-03 0.2600699719 0.0089047725 16198.7627
|
||
|
|
432 -154.1762687588 0.121E-03 0.2598519409 0.0088986345 16240.6627
|
||
|
|
437 -154.1762771853 0.121E-03 0.2599017567 0.0089002160 16276.2014
|
||
|
|
441 -154.1762797075 0.120E-03 0.2599071279 0.0089008940 16305.0304
|
||
|
|
442 -154.1762809094 0.120E-03 0.2599105188 0.0089012363 16314.4380
|
||
|
|
445 -154.1762739505 0.120E-03 0.2598787501 0.0088997416 16337.2088
|
||
|
|
446 -154.1762750067 0.119E-03 0.2598876433 0.0088998071 16357.4658
|
||
|
|
448 -154.1762673491 0.119E-03 0.2598463244 0.0088982891 16390.5384
|
||
|
|
450 -154.1762661297 0.118E-03 0.2598444271 0.0088979809 16403.4073
|
||
|
|
452 -154.1762609823 0.118E-03 0.2598204987 0.0088968960 16459.5466
|
||
|
|
455 -154.1762560377 0.118E-03 0.2597890526 0.0088961609 16480.2821
|
||
|
|
460 -154.1762865434 0.118E-03 0.2599627175 0.0089016884 16519.7189
|
||
|
|
463 -154.1762721128 0.118E-03 0.2598810714 0.0088990853 16538.3857
|
||
|
|
467 -154.1762934523 0.118E-03 0.2599955436 0.0089031486 16545.5467
|
||
|
|
469 -154.1762964518 0.117E-03 0.2600134078 0.0089036323 16556.6353
|
||
|
|
474 -154.1762853667 0.117E-03 0.2599530992 0.0089015764 16580.8917
|
||
|
|
475 -154.1762783240 0.117E-03 0.2599059122 0.0089005185 16628.8500
|
||
|
|
477 -154.1762751769 0.116E-03 0.2598848122 0.0089000740 16656.0827
|
||
|
|
479 -154.1762832020 0.116E-03 0.2599405125 0.0089013285 16692.2797
|
||
|
|
483 -154.1762797355 0.115E-03 0.2599109815 0.0089009610 16705.5344
|
||
|
|
487 -154.1762573530 0.115E-03 0.2597776401 0.0088971038 16714.5100
|
||
|
|
488 -154.1762489922 0.114E-03 0.2597132580 0.0088961263 16719.9579
|
||
|
|
489 -154.1762604189 0.115E-03 0.2597777170 0.0088981777 16810.5458
|
||
|
|
493 -154.1762750180 0.114E-03 0.2598603299 0.0089008811 16824.1708
|
||
|
|
494 -154.1762762794 0.114E-03 0.2598651822 0.0089011258 16826.1653
|
||
|
|
496 -154.1762819534 0.114E-03 0.2598977206 0.0089021015 16929.7313
|
||
|
|
508 -154.1762740400 0.111E-03 0.2598694102 0.0089001841 16933.1817
|
||
|
|
517 -154.1762785299 0.111E-03 0.2598825275 0.0089012215 16959.3387
|
||
|
|
519 -154.1762703003 0.111E-03 0.2598313723 0.0088998550 16977.0717
|
||
|
|
521 -154.1762801304 0.110E-03 0.2598848555 0.0089016983 17022.6759
|
||
|
|
531 -154.1762907482 0.109E-03 0.2599613931 0.0089031982 17132.0729
|
||
|
|
539 -154.1762812020 0.108E-03 0.2598992216 0.0089018038 17165.9894
|
||
|
|
542 -154.1762699379 0.108E-03 0.2598380693 0.0088996378 17173.5840
|
||
|
|
547 -154.1762640515 0.107E-03 0.2598118699 0.0088983727 17346.0804
|
||
|
|
565 -154.1762514702 0.105E-03 0.2597610719 0.0088954918 17353.2640
|
||
|
|
568 -154.1762583907 0.106E-03 0.2598006490 0.0088967516 17496.5071
|
||
|
|
570 -154.1762558269 0.105E-03 0.2597846599 0.0088963531 17521.7853
|
||
|
|
576 -154.1762430790 0.105E-03 0.2597138566 0.0088940906 17524.4298
|
||
|
|
579 -154.1762513650 0.104E-03 0.2597704470 0.0088952957 17531.7372
|
||
|
|
583 -154.1762544062 0.104E-03 0.2597936359 0.0088956720 17565.5488
|
||
|
|
584 -154.1762624649 0.104E-03 0.2598455099 0.0088969717 17632.9478
|
||
|
|
587 -154.1762717252 0.105E-03 0.2598907931 0.0088988341 17643.6340
|
||
|
|
592 -154.1762753938 0.104E-03 0.2599074353 0.0088995748 17685.3658
|
||
|
|
595 -154.1762680991 0.104E-03 0.2598640681 0.0088982670 17699.9113
|
||
|
|
602 -154.1762572776 0.103E-03 0.2598057634 0.0088962122 17718.8317
|
||
|
|
606 -154.1762552294 0.103E-03 0.2597831420 0.0088960545 17732.7768
|
||
|
|
607 -154.1762562435 0.103E-03 0.2597904261 0.0088961878 17767.2500
|
||
|
|
608 -154.1762619817 0.103E-03 0.2598230537 0.0088972365 17778.7558
|
||
|
|
612 -154.1762540721 0.102E-03 0.2597753670 0.0088958743 17810.7994
|
||
|
|
616 -154.1762510803 0.102E-03 0.2597568806 0.0088953507 17837.3865
|
||
|
|
619 -154.1762499176 0.101E-03 0.2597489725 0.0088951646 17857.4451
|
||
|
|
622 -154.1762417735 0.101E-03 0.2597066947 0.0088935861 17879.2669
|
||
|
|
623 -154.1762374217 0.101E-03 0.2596807177 0.0088928138 17887.0157
|
||
|
|
624 -154.1762323581 0.101E-03 0.2596526521 0.0088918717 17900.4653
|
||
|
|
625 -154.1762343589 0.101E-03 0.2596545967 0.0088925133 17965.8530
|
||
|
|
634 -154.1762249964 0.999E-04 0.2596097289 0.0088906078 17968.1898
|
||
|
|
638 -154.1762400994 0.100E-03 0.2596880666 0.0088934908 18013.1873
|
||
|
|
640 -154.1762507614 0.100E-03 0.2597450094 0.0088955163 18018.6208
|
||
|
|
642 -154.1762546850 0.100E-03 0.2597693956 0.0088961760 18023.4171
|
||
|
|
645 -154.1762461504 0.999E-04 0.2597236041 0.0088945848 18041.1339
|
||
|
|
646 -154.1762479855 0.998E-04 0.2597335475 0.0088950146 18096.1308
|
||
|
|
651 -154.1762447888 0.994E-04 0.2597122554 0.0088945410 18101.0461
|
||
|
|
661 -154.1762585878 0.987E-04 0.2597711247 0.0088976993 18126.4768
|
||
|
|
663 -154.1762585189 0.984E-04 0.2597714747 0.0088976274 18130.0408
|
||
|
|
666 -154.1762467586 0.982E-04 0.2597088195 0.0088953933 18136.9857
|
||
|
|
669 -154.1762451105 0.982E-04 0.2596946424 0.0088952740 18187.2638
|
||
|
|
672 -154.1762392693 0.979E-04 0.2596620672 0.0088941886 18198.0150
|
||
|
|
678 -154.1762405946 0.972E-04 0.2596701640 0.0088943972 18222.2679
|
||
|
|
679 -154.1762427814 0.970E-04 0.2596818338 0.0088948016 18228.1558
|
||
|
|
680 -154.1762517732 0.973E-04 0.2597271596 0.0088966069 18230.5487
|
||
|
|
683 -154.1762502505 0.972E-04 0.2597235937 0.0088962049 18262.5559
|
||
|
|
684 -154.1762451821 0.972E-04 0.2596925808 0.0088953321 18292.4849
|
||
|
|
685 -154.1762519187 0.973E-04 0.2597268721 0.0088966933 18316.5450
|
||
|
|
694 -154.1762549321 0.967E-04 0.2597391410 0.0088974149 18385.2907
|
||
|
|
706 -154.1762377006 0.953E-04 0.2596451479 0.0088941075 18387.4090
|
||
|
|
709 -154.1762290261 0.950E-04 0.2595945177 0.0088925419 18428.3898
|
||
|
|
713 -154.1762375729 0.946E-04 0.2596323082 0.0088944272 18461.8849
|
||
|
|
720 -154.1762377737 0.942E-04 0.2596264540 0.0088947591 18470.7342
|
||
|
|
722 -154.1762369062 0.940E-04 0.2596195414 0.0088946590 18485.3598
|
||
|
|
723 -154.1762377293 0.938E-04 0.2596283851 0.0088946683 18586.7919
|
||
|
|
731 -154.1762169403 0.934E-04 0.2595078664 0.0088910186 18587.8267
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 54626931
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.052221 0.9503710
|
||
|
|
# Total weight 1.095013 0.9503710
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 35.542831 GB ] [ VIRT MEM : 37.836018 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 164115.354075 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 38176864
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 35.542831 GB ] [ VIRT MEM : 37.836018 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 164115.436442 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 38176864
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.059549 0.9437975
|
||
|
|
# Total weight 1.102640 0.9437975
|
||
|
|
* Correlation ratio 0.9192783009681942
|
||
|
|
|
||
|
|
Summary at N_det = 38627074
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.14254851 -154.12924323
|
||
|
|
# Excit. (au) 0.00000000 0.01330528
|
||
|
|
# Excit. (eV) 0.00000000 0.36205519
|
||
|
|
# PT2 -0.04769062 0.00009383 -0.04696088 0.00009212
|
||
|
|
# rPT2 -0.04726416 0.00009299 -0.04654714 0.00009131
|
||
|
|
#
|
||
|
|
# E+PT2 -154.19023913 0.00009383 -154.17620411 0.00009212
|
||
|
|
# E+rPT2 -154.18981267 0.00009299 -154.17579037 0.00009131
|
||
|
|
# Excit. (au) 0.00000000 0.00013269 0.01403502 0.00013149
|
||
|
|
# Excit. (eV) 0.00000000 0.00361068 0.38191240 0.00357808
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 38627074
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 1672701
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.758971021941961E-011
|
||
|
|
E = -154.142548508914
|
||
|
|
Variance = 0.263683301090032
|
||
|
|
PT norm = 9.498909562782412E-002
|
||
|
|
PT2 = -4.769061817182528E-002
|
||
|
|
rPT2 = -4.726415707196312E-002
|
||
|
|
E+PT2 = -154.190239127086 +/- 9.382607862390607E-005
|
||
|
|
E+rPT2 = -154.189812665986 +/- 9.298706302252425E-005
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.816487612022848E-011
|
||
|
|
E = -154.129243231237
|
||
|
|
Variance = 0.259437762833787
|
||
|
|
PT norm = 9.427917200384044E-002
|
||
|
|
PT2 = -4.696087945725323E-002
|
||
|
|
rPT2 = -4.654714228439422E-002
|
||
|
|
E+PT2 = -154.176204110695 +/- 9.212395728842729E-005
|
||
|
|
E+rPT2 = -154.175790373522 +/- 9.131232202772498E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 1.330527767683520E-002 0.362055188287104
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.403501639140726E-002 0.381912397893842
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 1.402229246440356E-002 0.381566162069310
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.544465364464
|
||
|
|
Vee = 148.913017449838
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 154.039079798667
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 99.4498196070447
|
||
|
|
Ven = -556.325378849680
|
||
|
|
Vee = 148.805269930943
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.941046080455
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0563 -154.19773928
|
||
|
|
-0.0629 -154.19814945
|
||
|
|
-0.0689 -154.19689147
|
||
|
|
-0.0751 -154.19743079
|
||
|
|
-0.0836 -154.19740050
|
||
|
|
-0.0923 -154.19764251
|
||
|
|
-0.0987 -154.20034837
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0559 -154.18197028 0.01576899 0.42909631
|
||
|
|
-0.0625 -154.18318724 0.01496221 0.40714266
|
||
|
|
-0.0681 -154.18275664 0.01413483 0.38462850
|
||
|
|
-0.0741 -154.18249333 0.01493747 0.40646936
|
||
|
|
-0.0823 -154.18183585 0.01556464 0.42353565
|
||
|
|
-0.0931 -154.18108164 0.01656087 0.45064436
|
||
|
|
-0.1204 -154.17777890 0.02256948 0.61414699
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 4131679
|
||
|
|
* Number of unique alpha determinants 4131679
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 53.348415 GB ] [ VIRT MEM : 63.366726 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 198335.880776 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 92650114
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 114.3696789443493
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1403114656 0.001241 0.336E-02 -154.1267114943 0.001537 0.349E-02
|
||
|
|
2 -154.1536600781 0.000109 0.581E-03 -154.1398346730 0.000154 0.600E-03
|
||
|
|
3 -154.1543379449 0.000022 0.669E-04 -154.1405580835 0.000036 0.675E-04
|
||
|
|
4 -154.1544512940 0.000006 0.906E-05 -154.1406760981 0.000011 0.776E-05
|
||
|
|
5 -154.1544719609 0.000002 0.214E-05 -154.1406962290 0.000003 0.154E-05
|
||
|
|
6 -154.1544774067 0.000000 0.606E-06 -154.1407006660 0.000001 0.403E-06
|
||
|
|
7 -154.1544790729 0.000000 0.181E-06 -154.1407017978 0.000000 0.113E-06
|
||
|
|
8 -154.1544795739 0.000000 0.524E-07 -154.1407020960 0.000000 0.329E-07
|
||
|
|
9 -154.1544797261 0.000000 0.140E-07 -154.1407021814 0.000000 0.873E-08
|
||
|
|
10 -154.1544797713 0.000000 0.428E-08 -154.1407022057 0.000000 0.248E-08
|
||
|
|
11 -154.1544797846 0.000000 0.133E-08 -154.1407022125 0.000000 0.672E-09
|
||
|
|
1 -154.1544797846 0.000000 0.133E-08 -154.1407022125 0.000000 0.672E-09
|
||
|
|
2 -154.1544797877 0.000000 0.617E-09 -154.1407022140 0.000000 0.274E-09
|
||
|
|
3 -154.1544797894 0.000000 0.205E-09 -154.1407022147 0.000000 0.835E-10
|
||
|
|
4 -154.1544797901 0.000000 0.686E-10 -154.1407022150 0.000000 0.276E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 138.954121 GB ] [ VIRT MEM : 148.963909 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 709191.718344 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 52.667046 GB ] [ VIRT MEM : 62.676292 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 709200.788825 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1544797900976
|
||
|
|
* S^2 of state 1 0.2500184693931571E-10
|
||
|
|
* Energy of state 2 -154.1407022149516
|
||
|
|
* S^2 of state 2 0.7515925171994692E-10
|
||
|
|
* Saved determinants 92650114
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.059549 0.9437975
|
||
|
|
# Total weight 1.105280 0.9437975
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 51.749641 GB ] [ VIRT MEM : 54.096790 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 710630.677788 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 91575962
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 51.749641 GB ] [ VIRT MEM : 54.096790 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 710630.882697 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 91575962
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1544797900976
|
||
|
|
* PT2 Energy denominator -154.1407022149516
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 82.871140 GB ] [ VIRT MEM : 85.284615 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 710724.926938 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 91006621
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 82.871140 GB ] [ VIRT MEM : 85.284615 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 710725.121184 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 91006621
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 91367761
|
||
|
|
* Number of fragmented tasks 10695
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 51.38442017387599
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1917233527 0.296E-02 0.2145800259 0.0067556559 3785.0240
|
||
|
|
4 -154.1930026713 0.244E-02 0.2218488722 0.0069832560 4676.5860
|
||
|
|
5 -154.1927557696 0.187E-02 0.2196356615 0.0069638333 5209.2857
|
||
|
|
6 -154.1928583622 0.148E-02 0.2197350308 0.0069909239 5933.0575
|
||
|
|
7 -154.1935882821 0.145E-02 0.2242205103 0.0071094026 6384.3035
|
||
|
|
8 -154.1932477706 0.130E-02 0.2223792560 0.0070496817 7040.8867
|
||
|
|
9 -154.1931428690 0.116E-02 0.2221168449 0.0070232012 7830.9114
|
||
|
|
10 -154.1929032371 0.108E-02 0.2207347451 0.0069828970 8079.7190
|
||
|
|
11 -154.1928706922 0.975E-03 0.2206624228 0.0069745991 8094.9732
|
||
|
|
12 -154.1929715800 0.874E-03 0.2215477630 0.0069839467 8551.7551
|
||
|
|
13 -154.1929513129 0.803E-03 0.2213550696 0.0069833800 8761.7267
|
||
|
|
14 -154.1924554359 0.910E-03 0.2184186891 0.0068971196 9222.8050
|
||
|
|
15 -154.1924403239 0.847E-03 0.2184278526 0.0068906576 9513.8835
|
||
|
|
16 -154.1927533299 0.853E-03 0.2204660837 0.0069389212 9630.7460
|
||
|
|
17 -154.1928023785 0.821E-03 0.2205838964 0.0069505440 9733.0475
|
||
|
|
18 -154.1927864048 0.773E-03 0.2204323437 0.0069482641 9973.6069
|
||
|
|
19 -154.1927608985 0.731E-03 0.2201698066 0.0069489528 10433.5315
|
||
|
|
20 -154.1928046106 0.692E-03 0.2204777998 0.0069570350 10937.9165
|
||
|
|
21 -154.1927923542 0.658E-03 0.2204336008 0.0069541151 11090.8234
|
||
|
|
22 -154.1925556249 0.671E-03 0.2190365928 0.0069136065 11203.1338
|
||
|
|
23 -154.1925850614 0.642E-03 0.2190998730 0.0069229482 11391.6989
|
||
|
|
24 -154.1924412879 0.617E-03 0.2183276792 0.0068957271 11643.0816
|
||
|
|
25 -154.1923887261 0.594E-03 0.2179598613 0.0068881926 11730.2490
|
||
|
|
26 -154.1923602714 0.571E-03 0.2176614358 0.0068877681 11862.5690
|
||
|
|
27 -154.1924864719 0.563E-03 0.2184565742 0.0069086320 12307.9290
|
||
|
|
28 -154.1924096322 0.548E-03 0.2180137554 0.0068947109 12674.6447
|
||
|
|
29 -154.1923694212 0.530E-03 0.2176572343 0.0068908563 13097.7268
|
||
|
|
30 -154.1922865042 0.519E-03 0.2170940155 0.0068781865 13465.8555
|
||
|
|
31 -154.1923546011 0.506E-03 0.2174112496 0.0068926436 13552.1706
|
||
|
|
32 -154.1922840930 0.496E-03 0.2171338355 0.0068765552 13882.9065
|
||
|
|
33 -154.1922619692 0.481E-03 0.2170091287 0.0068730219 14059.9952
|
||
|
|
34 -154.1922430175 0.476E-03 0.2169957940 0.0068662982 14549.9501
|
||
|
|
35 -154.1921414088 0.473E-03 0.2164511789 0.0068464814 14643.2261
|
||
|
|
36 -154.1921084720 0.460E-03 0.2162203698 0.0068421551 14827.9568
|
||
|
|
37 -154.1921726683 0.452E-03 0.2164868931 0.0068562623 14953.1442
|
||
|
|
38 -154.1920916177 0.447E-03 0.2160358781 0.0068410260 15106.8794
|
||
|
|
39 -154.1922387238 0.460E-03 0.2168242340 0.0068693642 15128.0050
|
||
|
|
40 -154.1922558647 0.449E-03 0.2168595229 0.0068738972 15270.6546
|
||
|
|
41 -154.1923284569 0.442E-03 0.2174166235 0.0068827964 15554.8149
|
||
|
|
42 -154.1922871672 0.434E-03 0.2171883314 0.0068754291 15918.7440
|
||
|
|
43 -154.1922351825 0.427E-03 0.2168433183 0.0068676998 16371.4968
|
||
|
|
44 -154.1921990139 0.418E-03 0.2166672840 0.0068600151 16438.1610
|
||
|
|
45 -154.1922595934 0.416E-03 0.2170769653 0.0068683084 16484.3705
|
||
|
|
46 -154.1922499181 0.407E-03 0.2169777607 0.0068684885 16770.4356
|
||
|
|
47 -154.1922089890 0.400E-03 0.2167667408 0.0068603190 16867.9560
|
||
|
|
48 -154.1922656818 0.395E-03 0.2170047130 0.0068725465 17086.0024
|
||
|
|
49 -154.1922764315 0.387E-03 0.2170659918 0.0068749845 17168.7185
|
||
|
|
50 -154.1922460886 0.381E-03 0.2168631506 0.0068700508 17336.8236
|
||
|
|
51 -154.1922195846 0.375E-03 0.2167051625 0.0068652761 17436.0928
|
||
|
|
52 -154.1922877210 0.374E-03 0.2171555037 0.0068758432 17811.8511
|
||
|
|
54 -154.1923053176 0.363E-03 0.2173357286 0.0068765282 17869.0516
|
||
|
|
55 -154.1923673848 0.362E-03 0.2177711604 0.0068856861 17982.9287
|
||
|
|
56 -154.1923489906 0.356E-03 0.2177303621 0.0068807533 18096.0002
|
||
|
|
58 -154.1922869833 0.346E-03 0.2175029908 0.0068662743 18229.6167
|
||
|
|
59 -154.1922017282 0.351E-03 0.2170126792 0.0068510784 18369.6192
|
||
|
|
60 -154.1922514958 0.347E-03 0.2173459351 0.0068580177 18433.6676
|
||
|
|
61 -154.1922645386 0.341E-03 0.2174084952 0.0068608459 18490.5871
|
||
|
|
62 -154.1923643087 0.350E-03 0.2180063403 0.0068776521 18548.8326
|
||
|
|
63 -154.1923353816 0.346E-03 0.2178451238 0.0068723308 18716.3788
|
||
|
|
64 -154.1922858562 0.345E-03 0.2174863217 0.0068657068 18824.8374
|
||
|
|
65 -154.1922334375 0.344E-03 0.2171560380 0.0068574084 18895.2099
|
||
|
|
67 -154.1923363992 0.344E-03 0.2178020466 0.0068741026 19060.4706
|
||
|
|
68 -154.1922735646 0.345E-03 0.2173942228 0.0068646482 19073.1977
|
||
|
|
69 -154.1922265262 0.343E-03 0.2170896399 0.0068572246 19218.6716
|
||
|
|
70 -154.1921967489 0.339E-03 0.2169327869 0.0068515026 19329.1512
|
||
|
|
71 -154.1922011715 0.333E-03 0.2169573558 0.0068524557 19449.6833
|
||
|
|
72 -154.1922074341 0.328E-03 0.2170186976 0.0068528039 19502.6981
|
||
|
|
74 -154.1921580945 0.321E-03 0.2167088280 0.0068448027 19653.8421
|
||
|
|
75 -154.1921192010 0.319E-03 0.2164550252 0.0068388465 19708.0303
|
||
|
|
76 -154.1921295433 0.315E-03 0.2165506783 0.0068398632 19802.4278
|
||
|
|
77 -154.1921562593 0.312E-03 0.2167157228 0.0068443223 19919.6140
|
||
|
|
78 -154.1921745977 0.309E-03 0.2168265692 0.0068475580 20000.6997
|
||
|
|
79 -154.1922134025 0.307E-03 0.2170574117 0.0068544994 20027.7386
|
||
|
|
80 -154.1921533014 0.309E-03 0.2166736657 0.0068448401 20218.8626
|
||
|
|
81 -154.1921271351 0.306E-03 0.2164877785 0.0068411563 20231.6821
|
||
|
|
82 -154.1920971344 0.304E-03 0.2163230175 0.0068356376 20358.9444
|
||
|
|
83 -154.1921535288 0.306E-03 0.2167108953 0.0068440616 20383.8343
|
||
|
|
84 -154.1921336072 0.302E-03 0.2165401797 0.0068423174 20490.9869
|
||
|
|
85 -154.1921634231 0.300E-03 0.2167131711 0.0068475128 20542.7575
|
||
|
|
86 -154.1921576453 0.296E-03 0.2166977155 0.0068460582 20676.8291
|
||
|
|
87 -154.1922021988 0.296E-03 0.2170113279 0.0068523462 20819.1660
|
||
|
|
89 -154.1922131901 0.291E-03 0.2170081448 0.0068562238 21003.9030
|
||
|
|
91 -154.1921972716 0.285E-03 0.2168379669 0.0068559782 21036.9141
|
||
|
|
92 -154.1921621849 0.284E-03 0.2166324122 0.0068497236 21136.3044
|
||
|
|
93 -154.1921610113 0.281E-03 0.2166470762 0.0068486487 21223.9848
|
||
|
|
94 -154.1921666340 0.278E-03 0.2166188856 0.0068515524 21232.6377
|
||
|
|
95 -154.1921667114 0.275E-03 0.2166389708 0.0068507796 21383.4027
|
||
|
|
97 -154.1921235602 0.274E-03 0.2163534598 0.0068443545 21565.7780
|
||
|
|
100 -154.1921285780 0.271E-03 0.2164101049 0.0068444773 21690.8846
|
||
|
|
103 -154.1922026543 0.271E-03 0.2169177947 0.0068550823 21807.6730
|
||
|
|
104 -154.1922487680 0.273E-03 0.2171984380 0.0068628735 21951.9764
|
||
|
|
105 -154.1922077733 0.273E-03 0.2169290073 0.0068564593 22038.8373
|
||
|
|
106 -154.1922027546 0.271E-03 0.2169335008 0.0068547105 22055.5034
|
||
|
|
107 -154.1922354661 0.270E-03 0.2171530925 0.0068595446 22073.8216
|
||
|
|
108 -154.1922552933 0.269E-03 0.2172691091 0.0068630959 22092.2541
|
||
|
|
109 -154.1922718929 0.267E-03 0.2173285252 0.0068670262 22232.8168
|
||
|
|
110 -154.1922828452 0.265E-03 0.2173838651 0.0068692052 22234.7909
|
||
|
|
111 -154.1922483720 0.265E-03 0.2171896101 0.0068629177 22369.3589
|
||
|
|
113 -154.1922311568 0.263E-03 0.2170695105 0.0068603717 22555.2671
|
||
|
|
114 -154.1922429678 0.261E-03 0.2171523980 0.0068619389 22618.0376
|
||
|
|
115 -154.1922311936 0.259E-03 0.2171068144 0.0068592104 22678.2786
|
||
|
|
117 -154.1922146680 0.258E-03 0.2170818155 0.0068544502 22713.8625
|
||
|
|
118 -154.1922064167 0.256E-03 0.2170561746 0.0068523438 22868.1605
|
||
|
|
120 -154.1922148191 0.252E-03 0.2171369318 0.0068527808 22950.1241
|
||
|
|
122 -154.1922902621 0.254E-03 0.2175514591 0.0068669938 23070.9644
|
||
|
|
123 -154.1922931121 0.252E-03 0.2175587975 0.0068677204 23190.7291
|
||
|
|
124 -154.1923034180 0.250E-03 0.2175982232 0.0068701193 23299.9989
|
||
|
|
125 -154.1923246476 0.249E-03 0.2177291811 0.0068736296 23432.5727
|
||
|
|
126 -154.1922973882 0.248E-03 0.2175629381 0.0068689093 23655.9226
|
||
|
|
128 -154.1923240858 0.245E-03 0.2177080627 0.0068737165 23724.4098
|
||
|
|
129 -154.1923032696 0.244E-03 0.2175916235 0.0068700009 23733.6553
|
||
|
|
131 -154.1923271170 0.243E-03 0.2177709109 0.0068731361 23818.0571
|
||
|
|
132 -154.1923437047 0.240E-03 0.2178299605 0.0068771185 23843.6128
|
||
|
|
134 -154.1923472766 0.236E-03 0.2178265164 0.0068784739 23955.2955
|
||
|
|
135 -154.1923385865 0.235E-03 0.2177969256 0.0068763884 24075.4271
|
||
|
|
136 -154.1923657505 0.235E-03 0.2179516816 0.0068814085 24098.9714
|
||
|
|
137 -154.1923597742 0.233E-03 0.2179342153 0.0068799438 24155.5250
|
||
|
|
138 -154.1923717619 0.232E-03 0.2180109119 0.0068818654 24316.8871
|
||
|
|
141 -154.1923213229 0.232E-03 0.2177530739 0.0068713607 24331.5459
|
||
|
|
142 -154.1923178438 0.231E-03 0.2177328116 0.0068707147 24472.5070
|
||
|
|
143 -154.1923169564 0.229E-03 0.2176994673 0.0068712944 24531.6230
|
||
|
|
144 -154.1923334846 0.228E-03 0.2178022554 0.0068738998 24550.5718
|
||
|
|
145 -154.1923191259 0.227E-03 0.2177378967 0.0068707817 24611.1500
|
||
|
|
146 -154.1923068999 0.226E-03 0.2176620000 0.0068687141 24702.2980
|
||
|
|
147 -154.1923300012 0.226E-03 0.2178329865 0.0068717423 24751.2739
|
||
|
|
148 -154.1923324356 0.224E-03 0.2178710936 0.0068715325 24812.9953
|
||
|
|
149 -154.1923123962 0.223E-03 0.2177550921 0.0068679570 24907.8690
|
||
|
|
150 -154.1923380529 0.223E-03 0.2178725889 0.0068735906 24937.6700
|
||
|
|
151 -154.1923083178 0.224E-03 0.2176833118 0.0068687828 24981.4912
|
||
|
|
152 -154.1923168805 0.222E-03 0.2177228207 0.0068707468 25102.7731
|
||
|
|
153 -154.1923092631 0.221E-03 0.2176975072 0.0068689576 25255.7108
|
||
|
|
154 -154.1922797287 0.222E-03 0.2175176252 0.0068638951 25309.5470
|
||
|
|
155 -154.1922707650 0.220E-03 0.2175076242 0.0068611942 25401.7597
|
||
|
|
156 -154.1922644821 0.219E-03 0.2174820463 0.0068598197 25473.7509
|
||
|
|
157 -154.1922711695 0.218E-03 0.2175190853 0.0068610135 25502.7131
|
||
|
|
158 -154.1922655972 0.216E-03 0.2174413845 0.0068612601 25580.2741
|
||
|
|
159 -154.1922838600 0.215E-03 0.2175198693 0.0068652681 25675.5060
|
||
|
|
160 -154.1922783090 0.214E-03 0.2174850139 0.0068643076 25808.6571
|
||
|
|
163 -154.1922821618 0.212E-03 0.2175387577 0.0068641492 25909.1814
|
||
|
|
165 -154.1923086441 0.210E-03 0.2177046679 0.0068682167 26013.2613
|
||
|
|
167 -154.1923068689 0.211E-03 0.2176790687 0.0068684760 26034.2486
|
||
|
|
168 -154.1922753719 0.212E-03 0.2174850251 0.0068632322 26134.5331
|
||
|
|
169 -154.1922572745 0.212E-03 0.2173758825 0.0068602438 26193.5936
|
||
|
|
170 -154.1922706701 0.211E-03 0.2174597536 0.0068624816 26289.6592
|
||
|
|
171 -154.1922589801 0.210E-03 0.2174159133 0.0068598135 26407.0553
|
||
|
|
172 -154.1922525582 0.209E-03 0.2173752663 0.0068587186 26507.5489
|
||
|
|
173 -154.1922490562 0.208E-03 0.2173565409 0.0068580431 26510.9418
|
||
|
|
174 -154.1922456493 0.207E-03 0.2173224609 0.0068578209 26631.4419
|
||
|
|
175 -154.1922760891 0.208E-03 0.2174990816 0.0068630786 26731.9752
|
||
|
|
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|
1074 -154.1921751272 0.777E-04 0.2171070053 0.0068402299 44647.0875
|
||
|
|
1097 -154.1921777498 0.766E-04 0.2171266806 0.0068404885 44864.8360
|
||
|
|
1110 -154.1921776380 0.761E-04 0.2171266130 0.0068404566 44870.1901
|
||
|
|
1112 -154.1921793968 0.760E-04 0.2171388081 0.0068407289 44901.0862
|
||
|
|
1116 -154.1921810230 0.758E-04 0.2171477980 0.0068410248 44924.9572
|
||
|
|
1117 -154.1921834691 0.758E-04 0.2171625127 0.0068414423 45046.6600
|
||
|
|
1119 -154.1921804469 0.757E-04 0.2171424825 0.0068409647 45048.7091
|
||
|
|
1123 -154.1921705944 0.756E-04 0.2170868631 0.0068391707 45076.4146
|
||
|
|
1126 -154.1921727770 0.755E-04 0.2170987983 0.0068395743 45090.4052
|
||
|
|
1127 -154.1921716284 0.755E-04 0.2170950129 0.0068393025 45094.0703
|
||
|
|
1138 -154.1921784596 0.750E-04 0.2171367721 0.0068403979 45143.7110
|
||
|
|
1139 -154.1921783125 0.750E-04 0.2171354164 0.0068403591 45384.9291
|
||
|
|
1142 -154.1921762721 0.748E-04 0.2171244907 0.0068399546 45386.3867
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 79.687096 GB ] [ VIRT MEM : 89.968815 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 756498.721672 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 90976436
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 79.687096 GB ] [ VIRT MEM : 89.968815 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 756498.920053 s ] [ CPU TIME: ************** s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 90976436
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 91291620
|
||
|
|
* Number of fragmented tasks 8953
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 51.38292799040675
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Program exited with code 255.
|
||
|
|
Wall time: 210:14:08
|
||
|
|
|