592 lines
26 KiB
Plaintext
592 lines
26 KiB
Plaintext
Date: 05/12/2020 15:34:35
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : pyrrole.localized
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Task server running : tcp://172.28.0.62:41279
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* mo_num 95
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.033183 s ] [ CPU TIME: 2.173359 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.035175 s ] [ CPU TIME: 2.299192 s ] <<<<< ..
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* N_int 2
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MO map initialized: 10399080
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.039215 s ] [ CPU TIME: 2.563368 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.049756 s ] [ CPU TIME: 3.279700 s ] <<<<< ..
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AO map initialized : 12753775
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056508 s ] [ CPU TIME: 3.730015 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011383 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.060083 s ] [ CPU TIME: 3.970083 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011421 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.079170 s ] [ CPU TIME: 5.253501 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.097991 s ] [ CPU TIME: 6.509082 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011646 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.102976 s ] [ CPU TIME: 6.846439 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011646 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104329 s ] [ CPU TIME: 6.938780 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013119 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.251189 s ] [ CPU TIME: 16.449302 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.254966 s ] [ CPU TIME: 16.706459 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013283 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.269458 s ] [ CPU TIME: 17.682634 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013294 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.272475 s ] [ CPU TIME: 17.888549 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 1.121457 0.331670
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C 6.000000 0.000000 -1.121457 0.331670
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C 6.000000 0.000000 0.712108 -0.981660
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C 6.000000 0.000000 -0.712108 -0.981660
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N 7.000000 0.000000 0.000000 1.116217
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H 1.000000 0.000000 0.000000 2.118071
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H 1.000000 0.000000 2.104265 0.766408
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H 1.000000 0.000000 -2.104265 0.766408
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H 1.000000 0.000000 1.358539 -1.840675
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H 1.000000 0.000000 -1.358539 -1.840675
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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 : 79.6760711669922 MB
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Number of AO integrals : 6724568
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cpu time : 256.912249000000 s
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wall time : 4.11916089057922 s ( x 62.3700447310942 )
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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 : 0.098827 GB ] [ VIRT MEM : 5.154263 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.248511 s ] [ CPU TIME: 264.317831 s ] <<<<< ..
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Buffers : 29.57607 MB / core
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5.000000 % in 4.13512706756592 s 116.679328918457 MB
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Molecular integrals provided:
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Size of MO map 116.702827453613 MB
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Number of MO integrals: 6098072
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cpu time : 320.764738000000 s
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wall time : 5.08996415138245 s ( x 63.0190564137627 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.701355 GB ] [ VIRT MEM : 5.826534 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.329487 s ] [ CPU TIME: 585.734179 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.701355 GB ] [ VIRT MEM : 5.826534 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.340922 s ] [ CPU TIME: 586.544630 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 83884245
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.326447 GB ] [ VIRT MEM : 6.451538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.823631 s ] [ CPU TIME: 598.515134 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.326447 GB ] [ VIRT MEM : 6.451538 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.824252 s ] [ CPU TIME: 598.515594 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.826271 GB ] [ VIRT MEM : 8.951542 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.196006 s ] [ CPU TIME: 601.878849 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.826511 GB ] [ VIRT MEM : 8.951542 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.265844 s ] [ CPU TIME: 605.617834 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 3.826511 GB ] [ VIRT MEM : 8.951542 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.266633 s ] [ CPU TIME: 605.674935 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.827000 GB ] [ VIRT MEM : 11.451546 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.267774 s ] [ CPU TIME: 605.749628 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.270005 s ] [ CPU TIME: 605.905994 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.270776 s ] [ CPU TIME: 605.961304 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.272631 s ] [ CPU TIME: 606.093096 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.273477 s ] [ CPU TIME: 606.153536 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 4.550022 GB ] [ VIRT MEM : 13.351082 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.755983 s ] [ CPU TIME: 635.799028 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 4.550022 GB ] [ VIRT MEM : 13.351082 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.785357 s ] [ CPU TIME: 636.444840 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 4.552906 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.813646 s ] [ CPU TIME: 638.330027 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 4.552906 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.814874 s ] [ CPU TIME: 638.416136 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 4.553539 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.842810 s ] [ CPU TIME: 639.137402 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 4.553539 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.845012 s ] [ CPU TIME: 639.291690 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.863699 s ] [ CPU TIME: 640.600928 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.864586 s ] [ CPU TIME: 640.663361 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.876727 s ] [ CPU TIME: 641.511509 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.877556 s ] [ CPU TIME: 641.569806 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.877919 s ] [ CPU TIME: 641.595676 s ] <<<<< ..
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* Nuclear repulsion energy 161.2755758544908
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.888063 s ] [ CPU TIME: 642.304265 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 9.241173 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.853744 s ] [ CPU TIME: 657.700167 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 9.241173 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.854423 s ] [ CPU TIME: 657.700658 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 9.241173 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.862154 s ] [ CPU TIME: 657.701327 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ RES MEM : 9.241402 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17.880758 s ] [ CPU TIME: 657.743025 s ] <<<<< ..
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* Energy of state 1 -208.8274218713062
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* S^2 of state 1 0.000000000000000
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* Saved determinants 1
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--------------------------------------------------------------------------------
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* Number of unique beta determinants 1
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* Number of unique alpha determinants 1
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 23.105091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.391119 s ] [ CPU TIME: 675.415385 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 : 9.241856 GB ] [ VIRT MEM : 23.105091 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.392048 s ] [ CPU TIME: 675.481080 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 26.230099 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.393664 s ] [ CPU TIME: 675.594757 s ] <<<<< ..
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.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 26.230099 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.394061 s ] [ CPU TIME: 675.622871 s ] <<<<< ..
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* Number of generators 1
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.. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 26.230099 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.394441 s ] [ CPU TIME: 675.649990 s ] <<<<< ..
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* Number of selectors 1
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* Number of comb teeth 1
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* Number of core MOs 5
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* pt2_n_tasks_max 1
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* PT2 Energy denominator -208.8274218713062
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* Estimated memory/thread (Gb) 0.1490116119384766E-06
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* Number of virtual MOs 0
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* Number of active MOs 90
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Active MOs:
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6 7 8 9 10 11
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12 13 14 15 16 17
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18 19 20 21 22 23
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24 25 26 27 28 29
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30 31 32 33 34 35
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36 37 38 39 40 41
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42 43 44 45 46 47
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48 49 50 51 52 53
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54 55 56 57 58 59
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60 61 62 63 64 65
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66 67 68 69 70 71
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72 73 74 75 76 77
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78 79 80 81 82 83
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84 85 86 87 88 89
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90 91 92 93 94 95
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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.. >>>>> [ RES MEM : 9.243923 GB ] [ VIRT MEM : 33.105217 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 27.742959 s ] [ CPU TIME: 693.195663 s ] <<<<< ..
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 9.243248 GB ] [ VIRT MEM : 33.105217 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 28.267419 s ] [ CPU TIME: 706.441915 s ] <<<<< ..
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.. >>>>> [ RES MEM : 9.243248 GB ] [ VIRT MEM : 33.105217 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 32.242338 s ] [ CPU TIME: 737.253411 s ] <<<<< ..
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* Number of generators 1
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* Number of comb teeth 1
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* pt2_n_tasks_max 1
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* Saved determinants 5
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* Number of unique beta determinants 5
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* Number of unique alpha determinants 5
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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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.. >>>>> [ RES MEM : 9.243279 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 32.351993 s ] [ CPU TIME: 739.226604 s ] <<<<< ..
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* Number of selectors 1
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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* Correlation ratio -0.2250047640542216E-02
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Summary at N_det = 5
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-----------------------------------
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# ============ =============================
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State 1
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# ============ =============================
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# E -208.82742187
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# PT2 -0.62735499 0.00000000
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# rPT2 -0.53132500 0.00000000
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#
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# E+PT2 -209.45477687 0.00000000
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# E+rPT2 -209.35874687 0.00000000
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# ============ =============================
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N_det = 5
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N_states = 1
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* State 1
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< S^2 > = 0.000000000000000E+000
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E = -208.827421871306
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Variance = 2.29443166924782
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PT norm = 0.425131536683903
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PT2 = -0.627354994846997
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rPT2 = -0.531325001786831
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E+PT2 = -209.454776866153 +/- 0.000000000000000E+000
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E+rPT2 = -209.358746873093 +/- 0.000000000000000E+000
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-----
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.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 9.243279 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 32.353807 s ] [ CPU TIME: 739.356784 s ] <<<<< ..
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Energy components
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=================
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Vnn : Nucleus-Nucleus potential energy
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Ven : Electron-Nucleus potential energy
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Vee : Electron-Electron potential energy
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Vecp : Potential energy of the pseudo-potentials
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T : Electronic kinetic energy
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State 1
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---------
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Vnn = 161.275575854491
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Ven = -810.058171854217
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Vee = 231.185390032182
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Vecp = 0.000000000000000E+000
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T = 208.769784096238
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.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 9.243313 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 32.422851 s ] [ CPU TIME: 744.241434 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 9.243313 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 32.440649 s ] [ CPU TIME: 745.494459 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 9.243313 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 32.444051 s ] [ CPU TIME: 745.729192 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ RES MEM : 9.243729 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 36.448316 s ] [ CPU TIME: 792.230391 s ] <<<<< ..
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* Energy of state 1 -208.8586920981080
|
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* S^2 of state 1 0.000000000000000
|
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* Saved determinants 5
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--------------------------------------------------------------------------------
|
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* Number of unique beta determinants 5
|
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* Number of unique alpha determinants 5
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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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.. >>>>> [ RES MEM : 9.243900 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 38.005236 s ] [ CPU TIME: 813.122551 s ] <<<<< ..
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|
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* Number of generators 5
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|
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.. >>>>> [ RES MEM : 9.243900 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 38.005621 s ] [ CPU TIME: 813.150804 s ] <<<<< ..
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|
|
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* Number of selectors 5
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -208.8586920981080
|
|
|
|
.. >>>>> [ RES MEM : 12.681313 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< ..
|
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.. >>>>> [ WALL TIME: 42.713541 s ] [ CPU TIME: 844.626383 s ] <<<<< ..
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|
|
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* Number of generators 5
|
|
|
|
.. >>>>> [ RES MEM : 12.681313 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 42.713859 s ] [ CPU TIME: 844.626650 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) 0.4932375065982342E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
4 -209.4465648759 0.00 2.1886356982 0.1668771052 0.3555
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 12.681423 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53.316815 s ] [ CPU TIME: 891.563196 s ] <<<<< ..
|
|
|
|
* Number of generators 5
|
|
|
|
.. >>>>> [ RES MEM : 12.681423 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53.317115 s ] [ CPU TIME: 891.563447 s ] <<<<< ..
|
|
|
|
* Number of selectors 5
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.5633765253928816E-01
|
|
|
|
Summary at N_det = 5
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -208.85869210
|
|
# PT2 -0.58787278 0.00000000
|
|
# rPT2 -0.50380008 0.00000000
|
|
#
|
|
# E+PT2 -209.44656488 0.00000000
|
|
# E+rPT2 -209.36249218 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 5
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 0.000000000000000E+000
|
|
E = -208.858692098108
|
|
Variance = 2.18863569816802
|
|
PT norm = 0.408505942664104
|
|
PT2 = -0.587872777760325
|
|
rPT2 = -0.503800078984026
|
|
E+PT2 = -209.446564875868 +/- 0.000000000000000E+000
|
|
E+rPT2 = -209.362492177092 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 161.275575854491
|
|
Ven = -810.098481001099
|
|
Vee = 231.139558416770
|
|
Vecp = 0.000000000000000E+000
|
|
T = 208.824654631730
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.5313 -209.43104403
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 12.681431 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 58.566114 s ] [ CPU TIME: 943.080786 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -208.8922658105512
|
|
* S^2 of state 1 0.000000000000000
|
|
* Saved determinants 10
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 10
|
|
* Number of unique alpha determinants 10
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 60.116950 s ] [ CPU TIME: 963.723990 s ] <<<<< ..
|
|
|
|
* Number of generators 10
|
|
|
|
.. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 60.117333 s ] [ CPU TIME: 963.752132 s ] <<<<< ..
|
|
|
|
* Number of selectors 10
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -208.8922658105512
|
|
|
|
.. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 62.756845 s ] [ CPU TIME: 993.173138 s ] <<<<< ..
|
|
|
|
* Number of generators 10
|
|
|
|
.. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 62.757131 s ] [ CPU TIME: 993.173384 s ] <<<<< ..
|
|
|
|
* Number of selectors 10
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|