654 lines
35 KiB
Plaintext
654 lines
35 KiB
Plaintext
Date: 11/12/2020 13:00:20
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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 : pyrazine.restart
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Task server running : tcp://172.28.0.147:41279
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* mo_num 104
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104467 s ] [ CPU TIME: 8.793197 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.109987 s ] [ CPU TIME: 9.172866 s ] <<<<< ..
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* N_int 2
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MO map initialized: 14908530
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.113189 s ] [ CPU TIME: 9.385068 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.115147 s ] [ CPU TIME: 9.518761 s ] <<<<< ..
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AO map initialized : 18638565
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011379 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.139255 s ] [ CPU TIME: 11.141018 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011417 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.142408 s ] [ CPU TIME: 11.350099 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.147610 s ] [ CPU TIME: 11.665164 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011501 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.152285 s ] [ CPU TIME: 11.943781 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.156709 s ] [ CPU TIME: 12.239083 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.157865 s ] [ CPU TIME: 12.318284 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013145 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.266906 s ] [ CPU TIME: 18.609397 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013279 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.270489 s ] [ CPU TIME: 18.841768 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013306 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.274019 s ] [ CPU TIME: 19.069796 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013317 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.276868 s ] [ CPU TIME: 19.253754 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 1.128146 0.695926
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C 6.000000 0.000000 -1.128146 0.695926
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C 6.000000 0.000000 1.128146 -0.695926
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C 6.000000 0.000000 -1.128146 -0.695926
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N 7.000000 0.000000 0.000000 1.410893
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N 7.000000 0.000000 0.000000 -1.410893
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H 1.000000 0.000000 2.057184 1.244806
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H 1.000000 0.000000 -2.057184 1.244806
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H 1.000000 0.000000 2.057184 -1.244806
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H 1.000000 0.000000 -2.057184 -1.244806
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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 : 112.418842315674 MB
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Number of AO integrals : 9711827
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cpu time : 367.789823000000 s
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wall time : 5.88045382499695 s ( x 62.5444623740738 )
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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 : 0.129051 GB ] [ VIRT MEM : 5.191460 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.066620 s ] [ CPU TIME: 380.614968 s ] <<<<< ..
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Buffers : 39.22267 MB / core
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14.54545 % in 5.83958506584167 s 238.747535705566 MB
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Molecular integrals provided:
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Size of MO map 238.747535705566 MB
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Number of MO integrals: 14908530
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cpu time : 504.836069000000 s
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wall time : 8.65804696083069 s ( x 58.3083080149480 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.618618 GB ] [ VIRT MEM : 5.719788 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.699493 s ] [ CPU TIME: 885.144141 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.618618 GB ] [ VIRT MEM : 5.719788 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.736252 s ] [ CPU TIME: 887.676210 s ] <<<<< ..
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* Number of determinants 41943040
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* Dimension of the psi arrays 41943040
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Read psi_coef 41943040 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.240459 GB ] [ VIRT MEM : 6.345772 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 102.625895 s ] [ CPU TIME: 2167.207076 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.240459 GB ] [ VIRT MEM : 6.345772 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 102.626535 s ] [ CPU TIME: 2167.207546 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.740788 GB ] [ VIRT MEM : 8.846756 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 448.805537 s ] [ CPU TIME: 7140.394019 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.740860 GB ] [ VIRT MEM : 8.846756 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 448.850130 s ] [ CPU TIME: 7141.858132 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 3.740860 GB ] [ VIRT MEM : 8.846756 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 448.851143 s ] [ CPU TIME: 7141.925722 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 4.993160 GB ] [ VIRT MEM : 10.129601 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 452.823543 s ] [ CPU TIME: 7275.686956 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 5.023121 GB ] [ VIRT MEM : 10.164772 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 452.827846 s ] [ CPU TIME: 7275.976071 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.023121 GB ] [ VIRT MEM : 10.164772 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 452.828615 s ] [ CPU TIME: 7276.031359 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.023121 GB ] [ VIRT MEM : 10.164772 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 452.845718 s ] [ CPU TIME: 7277.243072 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 5.023121 GB ] [ VIRT MEM : 10.164772 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 452.846441 s ] [ CPU TIME: 7277.294853 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.023121 GB ] [ VIRT MEM : 10.164772 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 452.860655 s ] [ CPU TIME: 7278.300804 s ] <<<<< ..
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Read n_states_diag
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* Number of unique beta determinants 3356865
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* Number of unique alpha determinants 3358355
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.264259 GB ] [ VIRT MEM : 19.927128 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 485.188239 s ] [ CPU TIME: 7852.062903 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.264259 GB ] [ VIRT MEM : 19.927128 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 485.213053 s ] [ CPU TIME: 7853.821374 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.267582 GB ] [ VIRT MEM : 19.993347 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 485.269169 s ] [ CPU TIME: 7857.697729 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.267582 GB ] [ VIRT MEM : 19.993347 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 485.269997 s ] [ CPU TIME: 7857.755804 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 12.267994 GB ] [ VIRT MEM : 19.993347 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 485.302147 s ] [ CPU TIME: 7858.773219 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 12.267994 GB ] [ VIRT MEM : 19.993347 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 485.314768 s ] [ CPU TIME: 7859.642841 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 14.228619 GB ] [ VIRT MEM : 25.399555 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17372.554106 s ] [ CPU TIME: 1145600.523606 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 14.228619 GB ] [ VIRT MEM : 25.399555 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17372.591272 s ] [ CPU TIME: 1145600.524518 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 14.228619 GB ] [ VIRT MEM : 25.399555 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17372.640093 s ] [ CPU TIME: 1145600.525457 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.228619 GB ] [ VIRT MEM : 25.399555 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17372.640362 s ] [ CPU TIME: 1145600.525667 s ] <<<<< ..
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* Nuclear repulsion energy 209.0820442689538
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 14.228619 GB ] [ VIRT MEM : 25.399555 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17372.780159 s ] [ CPU TIME: 1145600.526992 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.572693 GB ] [ VIRT MEM : 27.745766 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17377.788659 s ] [ CPU TIME: 1145642.326893 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 16.572693 GB ] [ VIRT MEM : 27.745766 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17377.832383 s ] [ CPU TIME: 1145642.327915 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 16.572693 GB ] [ VIRT MEM : 27.745766 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17377.861559 s ] [ CPU TIME: 1145642.329240 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.822723 GB ] [ VIRT MEM : 28.996258 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17378.842274 s ] [ CPU TIME: 1145643.269562 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 18.129177 GB ] [ VIRT MEM : 29.309250 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17380.123764 s ] [ CPU TIME: 1145735.106000 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 18.129177 GB ] [ VIRT MEM : 29.309250 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17380.197264 s ] [ CPU TIME: 1145740.312219 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 18.129177 GB ] [ VIRT MEM : 29.309250 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17380.216849 s ] [ CPU TIME: 1145741.699958 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.129177 GB ] [ VIRT MEM : 29.309250 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17380.217220 s ] [ CPU TIME: 1145741.726564 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 41943040
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* Number of threads for diagonalization 72
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* Memory(Gb) 65.54622648656368
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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1 -263.4391144258 0.005038 0.976E-10
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2 -263.4391144262 0.005038 0.335E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 43.758106 GB ] [ VIRT MEM : 77.436470 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51007.312990 s ] [ CPU TIME: 3409541.498201 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.820679 GB ] [ VIRT MEM : 28.996510 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51009.545212 s ] [ CPU TIME: 3409548.748249 s ] <<<<< ..
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* Energy of state 1 -263.4391144262343
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* S^2 of state 1 0.5038144902238077E-02
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* Saved determinants 41943040
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--------------------------------------------------------------------------------
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 16.259647 GB ] [ VIRT MEM : 27.433922 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51547.486833 s ] [ CPU TIME: 3415668.514536 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 16.259895 GB ] [ VIRT MEM : 27.433922 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51547.524954 s ] [ CPU TIME: 3415668.515293 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 14.371967 GB ] [ VIRT MEM : 20.485672 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51567.301159 s ] [ CPU TIME: 3416103.615503 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.371967 GB ] [ VIRT MEM : 20.485672 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51567.325346 s ] [ CPU TIME: 3416105.307513 s ] <<<<< ..
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* Number of generators 41931916
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.. >>>>> [ RES MEM : 14.371967 GB ] [ VIRT MEM : 20.485672 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51567.419136 s ] [ CPU TIME: 3416112.035377 s ] <<<<< ..
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* Number of selectors 41931916
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* Number of comb teeth 100
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* Number of core MOs 6
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* pt2_n_tasks_max 870
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* PT2 Energy denominator -263.4391144262343
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.. >>>>> [ RES MEM : 25.623505 GB ] [ VIRT MEM : 31.742886 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51597.745931 s ] [ CPU TIME: 3417413.344914 s ] <<<<< ..
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* Number of generators 41931916
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.. >>>>> [ RES MEM : 25.623505 GB ] [ VIRT MEM : 31.742886 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51597.836713 s ] [ CPU TIME: 3417413.435414 s ] <<<<< ..
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* Number of selectors 41931916
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* Number of comb teeth 100
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* pt2_n_tasks_max 870
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* Number of tasks 43109209
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* Number of fragmented tasks 22553
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* Number of threads for PT2 72
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* Memory (Gb) 36.89316623404622
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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========== ================= =========== =============== =============== =================
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* Number of virtual MOs 0
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* Number of active MOs 98
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Active MOs:
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23 24
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25 26 27 28 29 30
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31 32 33 34 35 36
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37 38 39 40 41 42
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43 44 45 46 47 48
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49 50 51 52 53 54
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55 56 57 58 59 60
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61 62 63 64 65 66
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67 68 69 70 71 72
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73 74 75 76 77 78
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79 80 81 82 83 84
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85 86 87 88 89 90
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91 92 93 94 95 96
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97 98 99 100 101 102
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103 104
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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.. >>>>> [ RES MEM : 47.861309 GB ] [ VIRT MEM : 54.011700 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 51739.213385 s ] [ CPU TIME: 3418977.789693 s ] <<<<< ..
|
|
|
|
3 -263.5290773781 0.885E-03 0.7212125493 0.0114790439 5195.0701
|
|
4 -263.5300413100 0.114E-02 0.7329748111 0.0115394124 6390.1780
|
|
5 -263.5294001207 0.106E-02 0.7281263304 0.0114494214 7479.5544
|
|
6 -263.5301638316 0.121E-02 0.7378923665 0.0115053730 8561.1521
|
|
7 -263.5307499731 0.121E-02 0.7445121478 0.0115541491 9491.1071
|
|
8 -263.5305210119 0.107E-02 0.7413390489 0.0115427969 10585.7947
|
|
9 -263.5304982072 0.882E-03 0.7412920155 0.0115381001 11588.0109
|
|
10 -263.5309825136 0.995E-03 0.7479776710 0.0115673894 11805.9273
|
|
11 -263.5307003400 0.943E-03 0.7451432478 0.0115381042 12224.2731
|
|
12 -263.5305940693 0.865E-03 0.7430792131 0.0115414328 13117.9574
|
|
13 -263.5309193331 0.881E-03 0.7456519706 0.0115867200 13599.4521
|
|
14 -263.5308310977 0.819E-03 0.7445048857 0.0115813500 14373.2965
|
|
15 -263.5309120396 0.766E-03 0.7457235820 0.0115864618 15205.7956
|
|
16 -263.5307594256 0.732E-03 0.7442932882 0.0115674391 15452.5876
|
|
18 -263.5309127950 0.658E-03 0.7454392036 0.0115871024 16236.6730
|
|
19 -263.5308273262 0.628E-03 0.7450530353 0.0115727619 17021.9102
|
|
20 -263.5309081101 0.609E-03 0.7454483161 0.0115863087 17938.7060
|
|
21 -263.5310006829 0.587E-03 0.7466905678 0.0115909076 18335.4529
|
|
22 -263.5310833019 0.565E-03 0.7471353435 0.0116048272 18526.5742
|
|
23 -263.5310288300 0.543E-03 0.7465790309 0.0115990120 18957.6103
|
|
24 -263.5312769279 0.577E-03 0.7485933669 0.0116303120 19455.2645
|
|
25 -263.5311234241 0.574E-03 0.7474251572 0.0116095307 19724.0620
|
|
26 -263.5310157505 0.562E-03 0.7470729084 0.0115880270 19976.2874
|
|
27 -263.5309518282 0.545E-03 0.7464651562 0.0115801024 20806.3590
|
|
28 -263.5311142175 0.550E-03 0.7476732716 0.0116016697 21653.7451
|
|
29 -263.5311265627 0.530E-03 0.7478248581 0.0116020923 22452.5160
|
|
30 -263.5312385613 0.525E-03 0.7486912304 0.0116168425 23201.6872
|
|
31 -263.5311258603 0.522E-03 0.7472531647 0.0116102292 23400.1654
|
|
32 -263.5311480077 0.506E-03 0.7474222127 0.0116132410 24129.7455
|
|
33 -263.5312037999 0.494E-03 0.7476956490 0.0116221153 24426.4956
|
|
34 -263.5313239445 0.513E-03 0.7485863883 0.0116391109 25214.2868
|
|
35 -263.5313670778 0.500E-03 0.7487917071 0.0116459436 25651.6175
|
|
36 -263.5313951622 0.486E-03 0.7488526646 0.0116515391 26037.5989
|
|
37 -263.5313573060 0.474E-03 0.7484030123 0.0116492109 26372.4710
|
|
38 -263.5313010523 0.465E-03 0.7478047310 0.0116436370 26512.8365
|
|
39 -263.5314504109 0.444E-03 0.7492281784 0.0116599322 26837.5192
|
|
40 -263.5315312925 0.440E-03 0.7497553253 0.0116716134 27123.9168
|
|
41 -263.5315048120 0.430E-03 0.7494191242 0.0116701100 27772.4901
|
|
42 -263.5314936699 0.420E-03 0.7493571456 0.0116683117 28371.9182
|
|
43 -263.5314228128 0.394E-03 0.7489880876 0.0116551861 28983.7101
|
|
44 -263.5314530107 0.386E-03 0.7490714481 0.0116615744 29472.5011
|
|
46 -263.5313848342 0.383E-03 0.7483117565 0.0116556230 29790.1991
|
|
47 -263.5313021476 0.384E-03 0.7475786907 0.0116458334 30231.2841
|
|
48 -263.5314950198 0.423E-03 0.7490161739 0.0116720027 30461.3980
|
|
49 -263.5314893359 0.401E-03 0.7488684038 0.0116722231 30766.6533
|
|
50 -263.5316249125 0.416E-03 0.7501599717 0.0116874412 31219.7101
|
|
51 -263.5317586808 0.429E-03 0.7517033364 0.0116985562 31485.3521
|
|
52 -263.5317212850 0.440E-03 0.7517252470 0.0116905015 31829.2838
|
|
53 -263.5316914824 0.432E-03 0.7514006845 0.0116877161 31986.5928
|
|
54 -263.5317205089 0.425E-03 0.7516231008 0.0116913071 32319.4251
|
|
55 -263.5316882969 0.419E-03 0.7511802516 0.0116894608 32612.1826
|
|
56 -263.5316565937 0.412E-03 0.7508833202 0.0116859243 33073.7646
|
|
57 -263.5317245947 0.408E-03 0.7513978964 0.0116948980 33117.8081
|
|
58 -263.5316716302 0.404E-03 0.7506931388 0.0116919569 33147.6281
|
|
59 -263.5316607994 0.397E-03 0.7507202344 0.0116894532 33522.7884
|
|
61 -263.5317083465 0.387E-03 0.7510396047 0.0116965067 33911.5030
|
|
62 -263.5317375167 0.382E-03 0.7511517198 0.0117017263 34148.0211
|
|
63 -263.5317923079 0.369E-03 0.7515965686 0.0117082627 34512.9272
|
|
64 -263.5318596295 0.370E-03 0.7523154691 0.0117149171 34833.7024
|
|
65 -263.5318074747 0.368E-03 0.7517671781 0.0117100756 34852.3212
|
|
67 -263.5318044173 0.357E-03 0.7516577144 0.0117105994 35068.4340
|
|
68 -263.5318091539 0.352E-03 0.7518240600 0.0117098190 35290.6754
|
|
69 -263.5317961964 0.347E-03 0.7517024467 0.0117081470 35574.5401
|
|
70 -263.5317949340 0.342E-03 0.7516059012 0.0117088253 35993.9921
|
|
71 -263.5317674142 0.338E-03 0.7514357174 0.0117044285 35996.3794
|
|
72 -263.5318392961 0.331E-03 0.7519415086 0.0117149311 36424.8993
|
|
74 -263.5318998696 0.325E-03 0.7524823975 0.0117221855 36724.2638
|
|
75 -263.5319158172 0.321E-03 0.7525364974 0.0117251572 36950.7647
|
|
76 -263.5319155273 0.317E-03 0.7524999264 0.0117259173 37073.4400
|
|
77 -263.5318551252 0.318E-03 0.7519341899 0.0117192096 37504.4980
|
|
78 -263.5318881188 0.316E-03 0.7523686824 0.0117213200 37760.3404
|
|
79 -263.5319174651 0.313E-03 0.7525976715 0.0117251910 38159.5884
|
|
80 -263.5319155068 0.302E-03 0.7524507062 0.0117267148 38187.6186
|
|
81 -263.5319302328 0.298E-03 0.7525739295 0.0117285973 38647.0166
|
|
82 -263.5319382563 0.295E-03 0.7526928377 0.0117288267 38660.8061
|
|
83 -263.5319167643 0.292E-03 0.7523926287 0.0117277962 38963.0961
|
|
84 -263.5319138024 0.288E-03 0.7523815307 0.0117269584 39072.8432
|
|
85 -263.5319306895 0.285E-03 0.7524941478 0.0117296100 39243.8091
|
|
86 -263.5319369553 0.282E-03 0.7525169860 0.0117309356 39614.6408
|
|
87 -263.5319198679 0.279E-03 0.7523892505 0.0117285630 39814.4912
|
|
88 -263.5319127443 0.264E-03 0.7523104236 0.0117285478 40310.4121
|
|
90 -263.5319062191 0.258E-03 0.7521818370 0.0117287474 40530.9431
|
|
91 -263.5318698855 0.258E-03 0.7518899011 0.0117240226 40635.7847
|
|
92 -263.5318543944 0.256E-03 0.7517448904 0.0117220858 40803.9562
|
|
93 -263.5318684028 0.253E-03 0.7518832819 0.0117233445 41061.6018
|
|
94 -263.5318776576 0.251E-03 0.7520128245 0.0117239450 41403.9871
|
|
95 -263.5319124546 0.251E-03 0.7523415436 0.0117277057 41513.0940
|
|
96 -263.5318994943 0.248E-03 0.7522173617 0.0117262543 41593.5862
|
|
97 -263.5318518305 0.234E-03 0.7517985618 0.0117207281 41892.8212
|
|
98 -263.5318710680 0.233E-03 0.7520894946 0.0117215346 42026.3431
|
|
99 -263.5318818782 0.231E-03 0.7521436095 0.0117231706 42149.6623
|
|
100 -263.5318460108 0.231E-03 0.7518332061 0.0117186654 42294.8010
|
|
101 -263.5319103272 0.238E-03 0.7525449127 0.0117246264 42704.0570
|
|
103 -263.5319008656 0.234E-03 0.7525226413 0.0117230878 42767.2261
|
|
104 -263.5318880822 0.232E-03 0.7523875347 0.0117217416 43073.5501
|
|
105 -263.5318632521 0.231E-03 0.7520894480 0.0117198652 43375.1871
|
|
106 -263.5318342878 0.231E-03 0.7518108433 0.0117165605 43613.2334
|
|
108 -263.5318487327 0.229E-03 0.7520720406 0.0117165371 44042.3080
|
|
111 -263.5318035431 0.225E-03 0.7515511130 0.0117131644 44227.8351
|
|
112 -263.5318041725 0.223E-03 0.7515925038 0.0117126302 44676.8611
|
|
114 -263.5318267323 0.221E-03 0.7518560436 0.0117145924 44890.5690
|
|
115 -263.5318276816 0.219E-03 0.7518625566 0.0117150978 45071.5261
|
|
116 -263.5318186794 0.217E-03 0.7516895881 0.0117153083 45323.8209
|
|
117 -263.5318652936 0.220E-03 0.7521896245 0.0117195883 45494.7033
|
|
120 -263.5319024298 0.215E-03 0.7524805998 0.0117242402 45728.0903
|
|
121 -263.5319272492 0.215E-03 0.7526784564 0.0117274687 45769.7583
|
|
122 -263.5319057630 0.214E-03 0.7524405739 0.0117255369 45941.0920
|
|
123 -263.5319158269 0.213E-03 0.7525176331 0.0117266942 46210.3581
|
|
124 -263.5319059612 0.211E-03 0.7524770489 0.0117249813 46506.0044
|
|
125 -263.5319096938 0.210E-03 0.7525453612 0.0117249052 46636.1000
|
|
126 -263.5319331073 0.209E-03 0.7527721283 0.0117274882 46932.5575
|
|
127 -263.5319371576 0.208E-03 0.7527909008 0.0117279871 46968.6602
|
|
128 -263.5319086221 0.208E-03 0.7525084257 0.0117250495 47217.1721
|
|
129 -263.5318808510 0.197E-03 0.7524114268 0.0117200929 47255.8151
|
|
131 -263.5318876433 0.196E-03 0.7524857744 0.0117208430 47483.4571
|
|
132 -263.5319119504 0.196E-03 0.7526927878 0.0117237726 47586.3094
|
|
133 -263.5318951388 0.195E-03 0.7525946976 0.0117211972 47622.0563
|
|
134 -263.5318819344 0.194E-03 0.7524987553 0.0117195223 47864.3987
|
|
135 -263.5318552605 0.194E-03 0.7522572557 0.0117163591 48021.0370
|
|
136 -263.5318835515 0.195E-03 0.7525239445 0.0117193516 48159.5760
|
|
137 -263.5318627482 0.195E-03 0.7523604332 0.0117165779 48364.4341
|
|
138 -263.5318683053 0.193E-03 0.7524084743 0.0117171963 48620.8004
|
|
139 -263.5318796686 0.192E-03 0.7524779913 0.0117189332 48664.4061
|
|
140 -263.5318755322 0.191E-03 0.7524353225 0.0117184108 48665.5721
|
|
141 -263.5318904445 0.190E-03 0.7525332754 0.0117204431 48857.3980
|
|
142 -263.5318630152 0.195E-03 0.7521065277 0.0117196635 49017.4049
|
|
143 -263.5318620045 0.194E-03 0.7521309765 0.0117192278 49301.2979
|
|
144 -263.5318600033 0.193E-03 0.7521242099 0.0117189343 49402.6600
|
|
145 -263.5318624182 0.191E-03 0.7521312525 0.0117193451 49442.2354
|
|
146 -263.5318423270 0.191E-03 0.7519593617 0.0117169541 49683.7775
|
|
147 -263.5318303214 0.190E-03 0.7518229096 0.0117159625 49892.7744
|
|
148 -263.5318335379 0.189E-03 0.7518456019 0.0117163799 49987.8029
|
|
149 -263.5318403625 0.188E-03 0.7518867442 0.0117175261 50274.3391
|
|
150 -263.5318105507 0.189E-03 0.7516276117 0.0117140428 50284.3633
|
|
151 -263.5317799105 0.183E-03 0.7513602827 0.0117102984 50436.4875
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 29.946316 GB ] [ VIRT MEM : 33.416927 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 102300.962414 s ] [ CPU TIME: 6898570.210565 s ] <<<<< ..
|
|
|
|
* Number of generators 41931916
|
|
|
|
.. >>>>> [ RES MEM : 29.946316 GB ] [ VIRT MEM : 33.416927 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 102301.049877 s ] [ CPU TIME: 6898570.297173 s ] <<<<< ..
|
|
|
|
* Number of selectors 41931916
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8893399733573111
|
|
|
|
Summary at N_det = 41943040
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.43911443
|
|
# PT2 -0.09266548 0.00018291
|
|
# rPT2 -0.09159290 0.00018079
|
|
#
|
|
# E+PT2 -263.53177991 0.00018291
|
|
# E+rPT2 -263.53070733 0.00018079
|
|
# ============ =============================
|
|
|
|
N_det = 41943040
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 5.038144902238077E-003
|
|
E = -263.439114426234
|
|
Variance = 0.751360282691134
|
|
PT norm = 0.108214132020958
|
|
PT2 = -9.266548428257484E-002
|
|
rPT2 = -9.159290404768872E-002
|
|
E+PT2 = -263.531779910517 +/- 1.829094690569282E-004
|
|
E+rPT2 = -263.530707330282 +/- 1.807923368495819E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.878723 GB ] [ VIRT MEM : 33.352783 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 102324.877664 s ] [ CPU TIME: 6899817.411320 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 = 209.082044268954
|
|
Ven = -1032.08738672081
|
|
Vee = 296.443535607656
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.122692417965
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.878189 GB ] [ VIRT MEM : 33.352783 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 102728.564950 s ] [ CPU TIME: 6928808.003363 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.878262 GB ] [ VIRT MEM : 33.352783 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 102728.610917 s ] [ CPU TIME: 6928811.252967 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.878277 GB ] [ VIRT MEM : 33.352783 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 102728.649268 s ] [ CPU TIME: 6928813.962013 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 29.878292 GB ] [ VIRT MEM : 33.352783 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 102728.743276 s ] [ CPU TIME: 6928820.589170 s ] <<<<< ..
|
|
|
|
* Number of unique beta determinants 5014368
|
|
* Number of unique alpha determinants 5018711
|
|
|
|
.. >>>>> [ RES MEM : 46.700649 GB ] [ VIRT MEM : 57.050465 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 168373.129946 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83886080
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 126.0761758089066
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.4391144263 0.005038 0.107E-02
|
|
2 -263.4484497520 0.006792 0.177E-03
|
|
3 -263.4487652907 0.007044 0.248E-04
|
|
4 -263.4488176688 0.007149 0.131E-05
|
|
5 -263.4488247374 0.007157 0.245E-06
|