2984 lines
226 KiB
Plaintext
2984 lines
226 KiB
Plaintext
Master : irene5585
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Slaves : irene5586,irene5611,irene5698,irene5701,irene5695,irene5693,irene5709,irene5613,irene5694
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Warning:
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Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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killing this job and running
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qp_run four_idx_transform pyrazine_opt
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 26/06/2021 19:03:53
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' into dev
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Git Date : Sat Jun 19 00:36:08 2021 +0200
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Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
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EZFIO Dir : pyrazine_opt
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Task server running : tcp://10.131.10.184:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015270 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000284 s ] [ CPU TIME: 0.042788 s ] <<<<< ..
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* mo_num 104
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MO map initialized: 14908530
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.089595 s ] [ CPU TIME: 6.091437 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019012 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.103165 s ] [ CPU TIME: 7.813914 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019012 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.118927 s ] [ CPU TIME: 9.814617 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019012 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.179875 s ] [ CPU TIME: 17.555893 s ] <<<<< ..
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AO map initialized : 18638565
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.202691 s ] [ CPU TIME: 20.449017 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.205624 s ] [ CPU TIME: 20.819734 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019299 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.252839 s ] [ CPU TIME: 26.795949 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019299 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.256544 s ] [ CPU TIME: 27.265539 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019352 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.261242 s ] [ CPU TIME: 27.816893 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.267135 s ] [ CPU TIME: 28.515177 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.268687 s ] [ CPU TIME: 28.712943 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019566 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.272410 s ] [ CPU TIME: 29.176350 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022041 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.352827 s ] [ CPU TIME: 35.143928 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022255 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.355752 s ] [ CPU TIME: 35.519935 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022324 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.361546 s ] [ CPU TIME: 36.255693 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.373376 s ] [ CPU TIME: 37.756919 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022354 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.376831 s ] [ CPU TIME: 38.198411 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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N 7.000000 -1.410893 0.000000 0.000000
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N 7.000000 1.410893 0.000000 0.000000
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C 6.000000 -0.695926 1.128146 0.000000
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C 6.000000 -0.695926 -1.128146 0.000000
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C 6.000000 0.695926 1.128146 0.000000
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C 6.000000 0.695926 -1.128146 0.000000
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H 1.000000 -1.244806 2.057184 0.000000
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H 1.000000 -1.244806 -2.057184 0.000000
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H 1.000000 1.244806 2.057184 0.000000
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H 1.000000 1.244806 -2.057184 0.000000
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0791 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 113.836784362793 MB
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Number of AO integrals : 9730229
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cpu time : 413.953497000000 s
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wall time : 3.47704410552979 s ( x 119.053277564602 )
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AO -> MO integrals transformation
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---------------------------------
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 8.992596 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.665471 s ] [ CPU TIME: 431.553190 s ] <<<<< ..
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Read mo_coef
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Buffers : 39.22267 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 1.092056 GB ] [ VIRT MEM : 12.722069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.762351 s ] [ CPU TIME: 440.936565 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.092056 GB ] [ VIRT MEM : 12.722069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.763441 s ] [ CPU TIME: 441.080211 s ] <<<<< ..
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1.818182 % in 3.43784594535828 s 284.297729492188 MB
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Molecular integrals provided:
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Size of MO map 284.297729492188 MB
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Number of MO integrals: 14908530
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cpu time : 403.591474000000 s
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wall time : 4.08038592338562 s ( x 98.9101231054949 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.873917 GB ] [ VIRT MEM : 9.756447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.744429 s ] [ CPU TIME: 835.994243 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.873917 GB ] [ VIRT MEM : 9.756447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.745980 s ] [ CPU TIME: 836.194613 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 10485760
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.873974 GB ] [ VIRT MEM : 9.756447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.786651 s ] [ CPU TIME: 841.360171 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.873974 GB ] [ VIRT MEM : 9.756447 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.787607 s ] [ CPU TIME: 841.482668 s ] <<<<< ..
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* Dimension of the psi arrays 10485760
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Starting slaves
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 1.508945 GB ] [ VIRT MEM : 10.382431 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 50.963196 s ] [ CPU TIME: 1279.458928 s ] <<<<< ..
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Read psi_coef 10485760 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 1.650906 GB ] [ VIRT MEM : 10.539665 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 61.194267 s ] [ CPU TIME: 1387.928510 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.650906 GB ] [ VIRT MEM : 10.539665 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 61.213754 s ] [ CPU TIME: 1387.928878 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.650906 GB ] [ VIRT MEM : 10.539665 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 61.214915 s ] [ CPU TIME: 1387.929149 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 632614
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* Number of unique beta determinants 632420
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 4.611168 GB ] [ VIRT MEM : 15.082340 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 72.383257 s ] [ CPU TIME: 1976.454231 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 4.611168 GB ] [ VIRT MEM : 15.082340 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 72.383987 s ] [ CPU TIME: 1976.532634 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 4.611168 GB ] [ VIRT MEM : 15.082340 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 72.385664 s ] [ CPU TIME: 1976.706036 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 4.621387 GB ] [ VIRT MEM : 15.137825 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 72.554601 s ] [ CPU TIME: 1998.165749 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 4.621387 GB ] [ VIRT MEM : 15.137825 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 72.561567 s ] [ CPU TIME: 1999.052099 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 4.624359 GB ] [ VIRT MEM : 15.137825 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 72.666203 s ] [ CPU TIME: 2012.445138 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 5.204277 GB ] [ VIRT MEM : 15.074047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 157.119574 s ] [ CPU TIME: 2210.603129 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.204277 GB ] [ VIRT MEM : 15.074047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 157.119832 s ] [ CPU TIME: 2210.639095 s ] <<<<< ..
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* Nuclear repulsion energy 209.0820441706551
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 5.204277 GB ] [ VIRT MEM : 15.074047 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 157.121071 s ] [ CPU TIME: 2210.796869 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 5.549221 GB ] [ VIRT MEM : 15.387039 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 157.484833 s ] [ CPU TIME: 2236.661659 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.549393 GB ] [ VIRT MEM : 15.387222 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 158.272600 s ] [ CPU TIME: 2287.730475 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 5.954243 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.173469 s ] [ CPU TIME: 2316.075331 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.954243 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.176246 s ] [ CPU TIME: 2316.432302 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.954243 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.192111 s ] [ CPU TIME: 2318.448176 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.954243 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.279139 s ] [ CPU TIME: 2326.100189 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.954243 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.279993 s ] [ CPU TIME: 2326.100538 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 5.954243 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.281757 s ] [ CPU TIME: 2326.100878 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 5.954243 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.282574 s ] [ CPU TIME: 2326.101126 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 5.954243 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.283403 s ] [ CPU TIME: 2326.101391 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 5.973434 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.303543 s ] [ CPU TIME: 2328.658127 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 5.973434 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.304390 s ] [ CPU TIME: 2328.763090 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.973434 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.305473 s ] [ CPU TIME: 2328.903723 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 6.285770 GB ] [ VIRT MEM : 16.189320 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.403653 s ] [ CPU TIME: 2341.451819 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 6.285992 GB ] [ VIRT MEM : 16.189320 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.506001 s ] [ CPU TIME: 2354.552010 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 6.285992 GB ] [ VIRT MEM : 16.189320 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.514387 s ] [ CPU TIME: 2355.617560 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 6.285992 GB ] [ VIRT MEM : 16.189320 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.515740 s ] [ CPU TIME: 2355.790867 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.285992 GB ] [ VIRT MEM : 16.189320 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.515969 s ] [ CPU TIME: 2355.823425 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 10485760
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* Number of threads for diagonalization 128
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* Memory(Gb) 18.00819271430373
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|
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -263.5396149053 0.003509 0.190E-10
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1 -263.5396149054 0.003509 0.907E-11
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 13.301270 GB ] [ VIRT MEM : 29.282261 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 414.041857 s ] [ CPU TIME: 3098.510320 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.582478 GB ] [ VIRT MEM : 16.467793 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 414.399119 s ] [ CPU TIME: 3109.958861 s ] <<<<< ..
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* Energy of state 1 -263.5396149053764
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* S^2 of state 1 0.3509001656066167E-02
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* Saved determinants 10485760
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 6.257919 GB ] [ VIRT MEM : 16.145061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 483.261497 s ] [ CPU TIME: 3631.127246 s ] <<<<< ..
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* Number of generators 10485746
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* Number of comb teeth 100
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 6.570488 GB ] [ VIRT MEM : 16.458054 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 483.647148 s ] [ CPU TIME: 3631.512124 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 6.579273 GB ] [ VIRT MEM : 16.458054 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 483.895684 s ] [ CPU TIME: 3663.157718 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 6.579273 GB ] [ VIRT MEM : 16.458054 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 483.911667 s ] [ CPU TIME: 3665.191931 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 6.035698 GB ] [ VIRT MEM : 15.853325 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 488.979760 s ] [ CPU TIME: 3779.967155 s ] <<<<< ..
|
|
|
|
* Number of selectors 10485746
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 7.285881 GB ] [ VIRT MEM : 17.104809 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 489.508461 s ] [ CPU TIME: 3822.672434 s ] <<<<< ..
|
|
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -263.5396149053764
|
|
|
|
.. >>>>> [ RES MEM : 8.106514 GB ] [ VIRT MEM : 17.930332 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 493.673724 s ] [ CPU TIME: 4224.035985 s ] <<<<< ..
|
|
|
|
* Number of generators 10485746
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 8.184574 GB ] [ VIRT MEM : 18.008949 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 493.808360 s ] [ CPU TIME: 4224.170433 s ] <<<<< ..
|
|
|
|
* Number of selectors 10485746
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 14841525
|
|
* Number of fragmented tasks 102055
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 59.15755923621357
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 98
|
|
Active MOs:
|
|
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
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 40.812485 GB ] [ VIRT MEM : 51.250839 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 528.015626 s ] [ CPU TIME: 4936.942231 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.533791 GB ] [ VIRT MEM : 63.271530 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 582.483190 s ] [ CPU TIME: 11618.227451 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.533791 GB ] [ VIRT MEM : 63.271530 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 582.489964 s ] [ CPU TIME: 11619.094589 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.533791 GB ] [ VIRT MEM : 63.271530 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 582.493641 s ] [ CPU TIME: 11619.569673 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 52.533791 GB ] [ VIRT MEM : 63.271530 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 582.495527 s ] [ CPU TIME: 11619.812987 s ] <<<<< ..
|
|
|
|
3 -263.585843 0.925E-03 0.342637 0.734E-02 0.006564 0.146E-03 1771.6623
|
|
4 -263.586375 0.854E-03 0.349367 0.895E-02 0.006590 0.100E-03 2057.2194
|
|
5 -263.585996 0.761E-03 0.347362 0.710E-02 0.006529 0.100E-03 2287.6022
|
|
6 -263.585900 0.622E-03 0.346326 0.582E-02 0.006515 0.820E-04 2522.1581
|
|
7 -263.586033 0.533E-03 0.347279 0.489E-02 0.006532 0.707E-04 2696.2296
|
|
8 -263.585823 0.508E-03 0.345337 0.467E-02 0.006509 0.652E-04 2919.6421
|
|
9 -263.586183 0.585E-03 0.346974 0.449E-02 0.006575 0.899E-04 3118.0983
|
|
10 -263.586098 0.526E-03 0.346999 0.395E-02 0.006557 0.829E-04 3159.2594
|
|
11 -263.586018 0.480E-03 0.346740 0.355E-02 0.006538 0.773E-04 3193.7039
|
|
12 -263.585880 0.472E-03 0.346198 0.337E-02 0.006511 0.768E-04 3317.7530
|
|
13 -263.586208 0.547E-03 0.349445 0.450E-02 0.006544 0.783E-04 3359.5684
|
|
14 -263.586448 0.565E-03 0.351327 0.457E-02 0.006576 0.808E-04 3492.2807
|
|
15 -263.586081 0.645E-03 0.348299 0.525E-02 0.006530 0.888E-04 3545.9200
|
|
16 -263.586251 0.626E-03 0.348944 0.495E-02 0.006564 0.898E-04 3568.1898
|
|
17 -263.586255 0.588E-03 0.349051 0.465E-02 0.006564 0.841E-04 3595.0657
|
|
18 -263.586028 0.601E-03 0.346961 0.490E-02 0.006536 0.836E-04 3666.9854
|
|
19 -263.586104 0.576E-03 0.347927 0.477E-02 0.006540 0.787E-04 3810.7416
|
|
20 -263.586099 0.544E-03 0.348009 0.449E-02 0.006537 0.747E-04 3946.4969
|
|
21 -263.586200 0.527E-03 0.348648 0.431E-02 0.006552 0.727E-04 3971.9127
|
|
22 -263.586173 0.503E-03 0.348619 0.411E-02 0.006548 0.694E-04 4004.9212
|
|
23 -263.586259 0.489E-03 0.349010 0.395E-02 0.006562 0.679E-04 4042.2812
|
|
24 -263.586163 0.478E-03 0.348310 0.385E-02 0.006546 0.669E-04 4104.0263
|
|
25 -263.585836 0.565E-03 0.345774 0.449E-02 0.006503 0.776E-04 4142.5049
|
|
26 -263.585820 0.542E-03 0.345973 0.430E-02 0.006497 0.748E-04 4171.9875
|
|
27 -263.585860 0.523E-03 0.346687 0.420E-02 0.006498 0.719E-04 4287.1069
|
|
28 -263.586193 0.603E-03 0.349397 0.489E-02 0.006541 0.810E-04 4366.6403
|
|
29 -263.586404 0.620E-03 0.351276 0.509E-02 0.006566 0.821E-04 4460.5475
|
|
30 -263.586219 0.627E-03 0.349862 0.512E-02 0.006541 0.830E-04 4525.9573
|
|
31 -263.586184 0.607E-03 0.349442 0.497E-02 0.006539 0.803E-04 4560.2930
|
|
32 -263.586035 0.607E-03 0.348220 0.497E-02 0.006518 0.801E-04 4655.5275
|
|
33 -263.586164 0.602E-03 0.349128 0.491E-02 0.006536 0.798E-04 4711.3053
|
|
34 -263.586227 0.587E-03 0.349435 0.479E-02 0.006548 0.776E-04 4804.7274
|
|
35 -263.586171 0.573E-03 0.348791 0.470E-02 0.006544 0.754E-04 4841.7728
|
|
36 -263.586202 0.557E-03 0.349001 0.457E-02 0.006548 0.732E-04 4881.0973
|
|
37 -263.586205 0.542E-03 0.349033 0.444E-02 0.006547 0.712E-04 4912.1208
|
|
38 -263.586373 0.554E-03 0.350704 0.464E-02 0.006564 0.714E-04 4941.5949
|
|
39 -263.586302 0.546E-03 0.350162 0.457E-02 0.006556 0.701E-04 4968.3526
|
|
40 -263.586151 0.553E-03 0.348978 0.461E-02 0.006535 0.714E-04 5002.8743
|
|
41 -263.586294 0.558E-03 0.350061 0.463E-02 0.006554 0.721E-04 5067.3565
|
|
42 -263.586392 0.556E-03 0.351022 0.464E-02 0.006563 0.711E-04 5113.1878
|
|
43 -263.586355 0.544E-03 0.350718 0.454E-02 0.006559 0.696E-04 5176.9565
|
|
44 -263.586484 0.547E-03 0.352370 0.474E-02 0.006566 0.684E-04 5205.9136
|
|
45 -263.586470 0.534E-03 0.352437 0.463E-02 0.006561 0.667E-04 5236.4445
|
|
46 -263.586489 0.523E-03 0.352458 0.453E-02 0.006566 0.654E-04 5266.4995
|
|
47 -263.586389 0.521E-03 0.351542 0.453E-02 0.006554 0.650E-04 5300.8408
|
|
48 -263.586330 0.512E-03 0.350967 0.444E-02 0.006549 0.640E-04 5357.3247
|
|
49 -263.586388 0.505E-03 0.351379 0.437E-02 0.006557 0.632E-04 5370.4930
|
|
50 -263.586348 0.495E-03 0.351059 0.428E-02 0.006551 0.622E-04 5396.9684
|
|
51 -263.586268 0.492E-03 0.350632 0.422E-02 0.006538 0.623E-04 5424.4245
|
|
52 -263.586378 0.494E-03 0.351400 0.420E-02 0.006554 0.633E-04 5439.2184
|
|
53 -263.586359 0.485E-03 0.351263 0.412E-02 0.006552 0.620E-04 5451.3099
|
|
54 -263.586406 0.478E-03 0.351593 0.406E-02 0.006559 0.612E-04 5476.6509
|
|
55 -263.586435 0.470E-03 0.352071 0.401E-02 0.006559 0.601E-04 5505.8660
|
|
56 -263.586504 0.465E-03 0.352914 0.401E-02 0.006563 0.591E-04 5519.1035
|
|
58 -263.586340 0.481E-03 0.351626 0.419E-02 0.006542 0.603E-04 5543.5492
|
|
59 -263.586376 0.474E-03 0.352010 0.413E-02 0.006545 0.594E-04 5556.9984
|
|
60 -263.586391 0.468E-03 0.352145 0.408E-02 0.006547 0.583E-04 5572.4731
|
|
61 -263.586438 0.462E-03 0.352450 0.403E-02 0.006554 0.578E-04 5579.4374
|
|
62 -263.586381 0.459E-03 0.351880 0.400E-02 0.006548 0.572E-04 5613.9473
|
|
63 -263.586326 0.454E-03 0.351487 0.396E-02 0.006541 0.567E-04 5632.2606
|
|
64 -263.586302 0.448E-03 0.351305 0.390E-02 0.006537 0.560E-04 5649.9630
|
|
65 -263.586243 0.445E-03 0.350718 0.388E-02 0.006531 0.554E-04 5661.6181
|
|
67 -263.586137 0.441E-03 0.349871 0.383E-02 0.006518 0.551E-04 5678.2173
|
|
68 -263.586139 0.434E-03 0.349707 0.378E-02 0.006520 0.544E-04 5683.5786
|
|
69 -263.586135 0.428E-03 0.349620 0.373E-02 0.006520 0.536E-04 5722.6283
|
|
70 -263.586163 0.423E-03 0.349912 0.368E-02 0.006523 0.529E-04 5726.2270
|
|
71 -263.586133 0.418E-03 0.349537 0.365E-02 0.006522 0.521E-04 5755.4892
|
|
72 -263.586053 0.418E-03 0.348861 0.363E-02 0.006512 0.523E-04 5760.4033
|
|
73 -263.586172 0.429E-03 0.349768 0.370E-02 0.006528 0.539E-04 5774.2364
|
|
74 -263.586140 0.425E-03 0.349397 0.367E-02 0.006526 0.532E-04 5786.5812
|
|
75 -263.586084 0.422E-03 0.348911 0.365E-02 0.006520 0.528E-04 5818.6907
|
|
76 -263.586035 0.420E-03 0.348420 0.364E-02 0.006516 0.523E-04 5829.6844
|
|
77 -263.586075 0.416E-03 0.348538 0.359E-02 0.006524 0.523E-04 5859.3575
|
|
78 -263.585997 0.418E-03 0.347891 0.360E-02 0.006514 0.525E-04 5881.3764
|
|
79 -263.586039 0.415E-03 0.348106 0.356E-02 0.006522 0.524E-04 5889.3117
|
|
80 -263.586003 0.411E-03 0.347796 0.353E-02 0.006517 0.519E-04 5911.9620
|
|
81 -263.586046 0.408E-03 0.348164 0.351E-02 0.006523 0.514E-04 5925.5906
|
|
82 -263.586081 0.405E-03 0.348386 0.347E-02 0.006529 0.511E-04 5940.0844
|
|
84 -263.586051 0.403E-03 0.347998 0.347E-02 0.006528 0.507E-04 5979.5330
|
|
85 -263.586002 0.401E-03 0.347674 0.344E-02 0.006520 0.506E-04 5991.4577
|
|
86 -263.585974 0.397E-03 0.347432 0.341E-02 0.006517 0.502E-04 6023.9673
|
|
87 -263.586040 0.398E-03 0.347999 0.342E-02 0.006524 0.502E-04 6043.2210
|
|
89 -263.586131 0.401E-03 0.348787 0.347E-02 0.006535 0.503E-04 6066.7570
|
|
90 -263.586104 0.398E-03 0.348585 0.343E-02 0.006531 0.498E-04 6079.7724
|
|
91 -263.586048 0.398E-03 0.348067 0.344E-02 0.006525 0.497E-04 6095.5981
|
|
92 -263.585968 0.401E-03 0.347504 0.344E-02 0.006514 0.504E-04 6125.6042
|
|
93 -263.585984 0.397E-03 0.347588 0.341E-02 0.006517 0.499E-04 6148.4408
|
|
95 -263.585964 0.390E-03 0.347393 0.335E-02 0.006515 0.490E-04 6165.8415
|
|
96 -263.586021 0.391E-03 0.347874 0.335E-02 0.006522 0.490E-04 6187.9650
|
|
97 -263.586030 0.387E-03 0.347936 0.332E-02 0.006523 0.485E-04 6200.5719
|
|
98 -263.585978 0.386E-03 0.347465 0.332E-02 0.006517 0.484E-04 6221.0345
|
|
100 -263.586008 0.382E-03 0.347633 0.327E-02 0.006523 0.480E-04 6238.0176
|
|
101 -263.585973 0.379E-03 0.347279 0.325E-02 0.006519 0.476E-04 6249.3284
|
|
103 -263.585939 0.372E-03 0.346942 0.319E-02 0.006516 0.468E-04 6273.2974
|
|
104 -263.585976 0.371E-03 0.347152 0.317E-02 0.006522 0.467E-04 6304.3220
|
|
105 -263.585991 0.367E-03 0.347252 0.314E-02 0.006524 0.463E-04 6329.8383
|
|
106 -263.586040 0.367E-03 0.347596 0.314E-02 0.006532 0.462E-04 6331.1729
|
|
107 -263.586056 0.364E-03 0.347624 0.311E-02 0.006535 0.459E-04 6341.4884
|
|
109 -263.586097 0.371E-03 0.347827 0.314E-02 0.006543 0.472E-04 6355.3669
|
|
110 -263.586131 0.369E-03 0.348102 0.312E-02 0.006547 0.470E-04 6375.4795
|
|
111 -263.586169 0.367E-03 0.348515 0.312E-02 0.006550 0.467E-04 6402.8966
|
|
112 -263.586190 0.365E-03 0.348658 0.310E-02 0.006553 0.464E-04 6408.5827
|
|
113 -263.586180 0.362E-03 0.348572 0.307E-02 0.006552 0.460E-04 6433.9819
|
|
114 -263.586171 0.359E-03 0.348457 0.305E-02 0.006551 0.456E-04 6453.5910
|
|
115 -263.586225 0.360E-03 0.348935 0.306E-02 0.006558 0.457E-04 6469.6436
|
|
116 -263.586267 0.359E-03 0.349229 0.304E-02 0.006563 0.456E-04 6480.4448
|
|
117 -263.586244 0.358E-03 0.349027 0.304E-02 0.006561 0.452E-04 6485.9344
|
|
118 -263.586214 0.356E-03 0.348752 0.302E-02 0.006558 0.450E-04 6496.0291
|
|
119 -263.586217 0.353E-03 0.348785 0.300E-02 0.006558 0.446E-04 6513.6879
|
|
120 -263.586236 0.350E-03 0.348914 0.298E-02 0.006560 0.443E-04 6536.8764
|
|
122 -263.586180 0.348E-03 0.348402 0.295E-02 0.006554 0.440E-04 6556.6025
|
|
123 -263.586156 0.346E-03 0.348287 0.293E-02 0.006550 0.439E-04 6583.7091
|
|
124 -263.586131 0.344E-03 0.348048 0.292E-02 0.006548 0.436E-04 6608.1262
|
|
125 -263.586192 0.346E-03 0.348484 0.293E-02 0.006556 0.441E-04 6635.1800
|
|
126 -263.586234 0.346E-03 0.348923 0.294E-02 0.006560 0.439E-04 6660.9463
|
|
127 -263.586211 0.344E-03 0.348646 0.292E-02 0.006559 0.435E-04 6667.4119
|
|
128 -263.586187 0.342E-03 0.348393 0.291E-02 0.006556 0.432E-04 6689.3491
|
|
129 -263.586219 0.341E-03 0.348667 0.290E-02 0.006560 0.430E-04 6694.6561
|
|
131 -263.586300 0.341E-03 0.349347 0.290E-02 0.006570 0.429E-04 6719.1821
|
|
132 -263.586338 0.340E-03 0.349674 0.290E-02 0.006575 0.429E-04 6721.9205
|
|
134 -263.586371 0.336E-03 0.349960 0.286E-02 0.006578 0.423E-04 6752.3707
|
|
135 -263.586385 0.333E-03 0.350125 0.284E-02 0.006579 0.420E-04 6762.0712
|
|
136 -263.586328 0.336E-03 0.349659 0.286E-02 0.006572 0.423E-04 6772.5286
|
|
137 -263.586335 0.334E-03 0.349733 0.285E-02 0.006572 0.421E-04 6803.8076
|
|
138 -263.586357 0.333E-03 0.349875 0.283E-02 0.006576 0.419E-04 6823.4560
|
|
139 -263.586368 0.330E-03 0.349947 0.281E-02 0.006577 0.417E-04 6836.1632
|
|
140 -263.586342 0.329E-03 0.349742 0.280E-02 0.006574 0.415E-04 6839.2216
|
|
141 -263.586389 0.330E-03 0.350124 0.280E-02 0.006580 0.417E-04 6859.9462
|
|
142 -263.586398 0.328E-03 0.350163 0.279E-02 0.006582 0.414E-04 6871.3385
|
|
143 -263.586377 0.326E-03 0.350024 0.277E-02 0.006579 0.413E-04 6895.7259
|
|
145 -263.586377 0.322E-03 0.350068 0.273E-02 0.006578 0.407E-04 6912.1871
|
|
146 -263.586345 0.321E-03 0.349716 0.273E-02 0.006576 0.407E-04 6923.7422
|
|
147 -263.586322 0.320E-03 0.349625 0.271E-02 0.006572 0.406E-04 6946.7720
|
|
148 -263.586345 0.319E-03 0.349807 0.270E-02 0.006575 0.405E-04 6963.8841
|
|
149 -263.586337 0.317E-03 0.349677 0.268E-02 0.006574 0.402E-04 6974.4647
|
|
150 -263.586312 0.316E-03 0.349520 0.267E-02 0.006571 0.401E-04 6990.1621
|
|
151 -263.586314 0.313E-03 0.349556 0.265E-02 0.006571 0.398E-04 6997.6716
|
|
152 -263.586353 0.314E-03 0.350041 0.268E-02 0.006573 0.397E-04 7025.9346
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|
|
1405 -263.586223 0.990E-04 0.348577 0.854E-03 0.006561 0.124E-04 14258.3942
|
|
1408 -263.586225 0.988E-04 0.348589 0.852E-03 0.006561 0.124E-04 14285.0503
|
|
1410 -263.586221 0.987E-04 0.348557 0.851E-03 0.006561 0.124E-04 14288.6559
|
|
1411 -263.586222 0.986E-04 0.348556 0.851E-03 0.006561 0.124E-04 14293.3793
|
|
1412 -263.586217 0.986E-04 0.348521 0.851E-03 0.006560 0.124E-04 14296.6648
|
|
1414 -263.586225 0.986E-04 0.348580 0.851E-03 0.006561 0.124E-04 14302.5937
|
|
1420 -263.586220 0.984E-04 0.348542 0.849E-03 0.006561 0.123E-04 14305.2000
|
|
1421 -263.586219 0.984E-04 0.348532 0.849E-03 0.006560 0.123E-04 14310.0354
|
|
1422 -263.586221 0.983E-04 0.348552 0.848E-03 0.006561 0.123E-04 14332.1244
|
|
1423 -263.586221 0.983E-04 0.348553 0.848E-03 0.006561 0.123E-04 14333.9115
|
|
1424 -263.586218 0.982E-04 0.348526 0.847E-03 0.006560 0.123E-04 14335.7992
|
|
1425 -263.586222 0.983E-04 0.348565 0.848E-03 0.006561 0.123E-04 14340.3306
|
|
1426 -263.586219 0.982E-04 0.348535 0.848E-03 0.006560 0.123E-04 14341.4448
|
|
1427 -263.586216 0.982E-04 0.348517 0.847E-03 0.006560 0.123E-04 14345.1443
|
|
1428 -263.586214 0.982E-04 0.348496 0.847E-03 0.006560 0.123E-04 14347.5246
|
|
1429 -263.586213 0.981E-04 0.348485 0.846E-03 0.006560 0.123E-04 14353.1136
|
|
1436 -263.586220 0.979E-04 0.348560 0.845E-03 0.006560 0.123E-04 14360.4676
|
|
1438 -263.586216 0.979E-04 0.348527 0.844E-03 0.006560 0.123E-04 14383.0443
|
|
1439 -263.586216 0.978E-04 0.348528 0.844E-03 0.006560 0.122E-04 14387.8006
|
|
1440 -263.586216 0.977E-04 0.348536 0.843E-03 0.006560 0.122E-04 14392.5257
|
|
1442 -263.586221 0.977E-04 0.348586 0.843E-03 0.006560 0.122E-04 14399.5405
|
|
1445 -263.586219 0.976E-04 0.348560 0.842E-03 0.006560 0.122E-04 14404.3188
|
|
1451 -263.586219 0.974E-04 0.348561 0.841E-03 0.006560 0.122E-04 14405.9675
|
|
1454 -263.586212 0.973E-04 0.348498 0.840E-03 0.006559 0.122E-04 14411.1360
|
|
1455 -263.586215 0.973E-04 0.348533 0.840E-03 0.006560 0.122E-04 14433.4699
|
|
1456 -263.586212 0.972E-04 0.348502 0.840E-03 0.006559 0.122E-04 14437.0882
|
|
1457 -263.586215 0.972E-04 0.348528 0.840E-03 0.006560 0.122E-04 14442.4721
|
|
1458 -263.586210 0.963E-04 0.348492 0.833E-03 0.006559 0.120E-04 14444.2322
|
|
1459 -263.586208 0.962E-04 0.348477 0.833E-03 0.006558 0.120E-04 14449.5147
|
|
1460 -263.586207 0.961E-04 0.348470 0.832E-03 0.006558 0.120E-04 14452.5937
|
|
1461 -263.586205 0.961E-04 0.348450 0.832E-03 0.006558 0.120E-04 14455.4810
|
|
1468 -263.586209 0.963E-04 0.348491 0.834E-03 0.006559 0.120E-04 14459.8651
|
|
1469 -263.586207 0.963E-04 0.348467 0.834E-03 0.006558 0.120E-04 14461.0957
|
|
1470 -263.586203 0.963E-04 0.348433 0.834E-03 0.006558 0.120E-04 14488.0535
|
|
1472 -263.586204 0.962E-04 0.348443 0.833E-03 0.006558 0.120E-04 14494.2422
|
|
1474 -263.586206 0.961E-04 0.348462 0.832E-03 0.006558 0.120E-04 14500.1381
|
|
1476 -263.586212 0.961E-04 0.348526 0.832E-03 0.006559 0.120E-04 14502.0336
|
|
1477 -263.586214 0.960E-04 0.348547 0.832E-03 0.006559 0.120E-04 14505.5237
|
|
1484 -263.586226 0.959E-04 0.348662 0.831E-03 0.006560 0.119E-04 14507.6331
|
|
1485 -263.586228 0.959E-04 0.348685 0.831E-03 0.006561 0.119E-04 14510.8243
|
|
1486 -263.586227 0.958E-04 0.348676 0.830E-03 0.006560 0.119E-04 14534.7724
|
|
1488 -263.586227 0.957E-04 0.348678 0.829E-03 0.006560 0.119E-04 14538.7451
|
|
1489 -263.586225 0.956E-04 0.348656 0.829E-03 0.006560 0.119E-04 14546.1012
|
|
1491 -263.586224 0.955E-04 0.348645 0.828E-03 0.006560 0.119E-04 14552.9382
|
|
1493 -263.586227 0.955E-04 0.348672 0.828E-03 0.006560 0.119E-04 14558.0342
|
|
1500 -263.586233 0.953E-04 0.348717 0.826E-03 0.006561 0.119E-04 14560.1154
|
|
1501 -263.586232 0.952E-04 0.348714 0.825E-03 0.006561 0.119E-04 14587.1609
|
|
1503 -263.586234 0.951E-04 0.348722 0.824E-03 0.006561 0.118E-04 14589.8534
|
|
1505 -263.586235 0.951E-04 0.348740 0.824E-03 0.006562 0.118E-04 14598.1277
|
|
1507 -263.586238 0.949E-04 0.348754 0.823E-03 0.006562 0.118E-04 14606.0093
|
|
1508 -263.586234 0.950E-04 0.348723 0.823E-03 0.006561 0.118E-04 14607.7157
|
|
1519 -263.586242 0.945E-04 0.348799 0.818E-03 0.006562 0.118E-04 14610.2502
|
|
1520 -263.586240 0.944E-04 0.348781 0.818E-03 0.006562 0.118E-04 14613.0068
|
|
1521 -263.586241 0.944E-04 0.348781 0.818E-03 0.006562 0.118E-04 14615.2543
|
|
1522 -263.586241 0.943E-04 0.348783 0.817E-03 0.006562 0.118E-04 14639.6667
|
|
1523 -263.586242 0.943E-04 0.348792 0.817E-03 0.006562 0.117E-04 14641.5201
|
|
1525 -263.586245 0.943E-04 0.348822 0.818E-03 0.006563 0.117E-04 14650.0273
|
|
1527 -263.586249 0.944E-04 0.348862 0.818E-03 0.006563 0.117E-04 14659.9472
|
|
1534 -263.586246 0.940E-04 0.348802 0.816E-03 0.006563 0.117E-04 14663.3997
|
|
1535 -263.586245 0.940E-04 0.348794 0.815E-03 0.006563 0.117E-04 14666.4015
|
|
1536 -263.586244 0.939E-04 0.348794 0.815E-03 0.006563 0.117E-04 14667.9403
|
|
1537 -263.586242 0.939E-04 0.348779 0.814E-03 0.006563 0.117E-04 14691.1782
|
|
1540 -263.586238 0.938E-04 0.348728 0.813E-03 0.006562 0.117E-04 14698.8060
|
|
1541 -263.586240 0.937E-04 0.348752 0.813E-03 0.006563 0.117E-04 14700.5236
|
|
1543 -263.586239 0.936E-04 0.348732 0.813E-03 0.006563 0.116E-04 14708.9760
|
|
1544 -263.586242 0.936E-04 0.348761 0.813E-03 0.006563 0.116E-04 14712.4498
|
|
1553 -263.586235 0.932E-04 0.348683 0.809E-03 0.006562 0.116E-04 14715.4927
|
|
1554 -263.586237 0.932E-04 0.348703 0.809E-03 0.006562 0.116E-04 14737.8460
|
|
1556 -263.586242 0.931E-04 0.348743 0.808E-03 0.006563 0.116E-04 14739.8658
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
6.562959140933265E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 9.878304 GB ] [ VIRT MEM : 20.116634 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15285.898784 s ] [ CPU TIME: 1878911.626151 s ] <<<<< ..
|
|
|
|
* Number of generators 10485746
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 10.034451 GB ] [ VIRT MEM : 20.273869 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15286.120148 s ] [ CPU TIME: 1878911.847278 s ] <<<<< ..
|
|
|
|
* Number of selectors 10485746
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9475359967597047
|
|
|
|
Summary at N_det = 10485760
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.53961491
|
|
# PT2 -0.04662583 0.00009285
|
|
# rPT2 -0.04632182 0.00009224
|
|
#
|
|
# E+PT2 -263.58624073 0.00009285
|
|
# E+rPT2 -263.58593673 0.00009224
|
|
# ============ =============================
|
|
|
|
N_det = 10485760
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 3.509001656066167E-003
|
|
E = -263.539614905376
|
|
Variance = 0.348733433301459 +/- 8.054233584565802E-004
|
|
PT norm = 8.101209255989666E-002 +/- 7.132991744415727E-005
|
|
PT2 = -4.662582926118388E-002 +/- 9.284670034414182E-005
|
|
rPT2 = -4.632182104234932E-002 +/- 9.224132430164455E-005
|
|
E+PT2 = -263.586240734638 +/- 9.284670034414182E-005
|
|
E+rPT2 = -263.585936726419 +/- 9.224132430164455E-005
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 10.425251 GB ] [ VIRT MEM : 20.273869 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15290.239023 s ] [ CPU TIME: 1879361.568767 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 = 209.082044170655
|
|
Ven = -1032.25783880237
|
|
Vee = 296.264161348009
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.372018378330
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 10.269165 GB ] [ VIRT MEM : 20.116634 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15297.153976 s ] [ CPU TIME: 1880246.207180 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 10.269173 GB ] [ VIRT MEM : 20.116634 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15297.217906 s ] [ CPU TIME: 1880254.321299 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 10.269173 GB ] [ VIRT MEM : 20.116634 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15297.237503 s ] [ CPU TIME: 1880256.804712 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 10.269176 GB ] [ VIRT MEM : 20.116634 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15297.411111 s ] [ CPU TIME: 1880278.828228 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 1080546
|
|
* Number of unique beta determinants 1080199
|
|
* Saved determinants 20971520
|
|
|
|
.. >>>>> [ RES MEM : 14.296741 GB ] [ VIRT MEM : 24.416264 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15848.858802 s ] [ CPU TIME: 1883952.734341 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 20971520
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 35.04685823246837
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.5396149054 0.003509 0.146E-02
|
|
1 -263.5490491177 0.003018 0.128E-03
|
|
2 -263.5492511542 0.003019 0.605E-05
|
|
3 -263.5492746974 0.003039 0.107E-05
|
|
4 -263.5492791877 0.003036 0.249E-06
|
|
5 -263.5492801483 0.003030 0.563E-07
|
|
6 -263.5492803592 0.003027 0.150E-07
|
|
7 -263.5492804160 0.003027 0.435E-08
|
|
8 -263.5492804319 0.003027 0.112E-08
|
|
9 -263.5492804361 0.003027 0.269E-09
|
|
10 -263.5492804371 0.003027 0.590E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 36.226830 GB ] [ VIRT MEM : 50.037720 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18786.802813 s ] [ CPU TIME: 1896539.672293 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.195522 GB ] [ VIRT MEM : 24.254009 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18789.033898 s ] [ CPU TIME: 1896541.895459 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.5492804370870
|
|
* S^2 of state 1 0.3026751486208305E-02
|
|
* Saved determinants 20971520
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 14.187004 GB ] [ VIRT MEM : 24.254009 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18933.327349 s ] [ CPU TIME: 1897467.230400 s ] <<<<< ..
|
|
|
|
* Number of generators 20971485
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 14.729496 GB ] [ VIRT MEM : 24.803844 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18945.375717 s ] [ CPU TIME: 1897724.922174 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971485
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -263.5492804370870
|
|
|
|
.. >>>>> [ RES MEM : 17.223675 GB ] [ VIRT MEM : 27.278782 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18961.033241 s ] [ CPU TIME: 1899014.881460 s ] <<<<< ..
|
|
|
|
* Number of generators 20971485
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 17.223675 GB ] [ VIRT MEM : 27.278782 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18961.485569 s ] [ CPU TIME: 1899015.333591 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971485
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 25662942
|
|
* Number of fragmented tasks 125887
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 60.30091788601131
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.589752 0.194E-02 0.315791 0.144E-01 0.005476 0.281E-03 3320.0772
|
|
4 -263.589423 0.135E-02 0.314731 0.975E-02 0.005403 0.205E-03 3892.9190
|
|
5 -263.588505 0.142E-02 0.304310 0.134E-01 0.005333 0.172E-03 4336.5885
|
|
6 -263.587950 0.128E-02 0.299959 0.117E-01 0.005260 0.158E-03 4802.7712
|
|
7 -263.587186 0.134E-02 0.293434 0.119E-01 0.005164 0.167E-03 5125.8749
|
|
8 -263.588028 0.145E-02 0.298568 0.116E-01 0.005301 0.203E-03 5598.3557
|
|
9 -263.588521 0.137E-02 0.302404 0.109E-01 0.005361 0.188E-03 6056.9914
|
|
10 -263.589511 0.159E-02 0.311574 0.135E-01 0.005468 0.200E-03 6111.8557
|
|
11 -263.589253 0.146E-02 0.308875 0.125E-01 0.005442 0.182E-03 6180.2397
|
|
12 -263.589398 0.134E-02 0.309537 0.115E-01 0.005469 0.168E-03 6468.2269
|
|
13 -263.589897 0.133E-02 0.314706 0.118E-01 0.005517 0.162E-03 6545.7499
|
|
14 -263.589747 0.124E-02 0.313388 0.109E-01 0.005499 0.151E-03 6812.7654
|
|
15 -263.589907 0.116E-02 0.314336 0.102E-01 0.005521 0.141E-03 6969.6927
|
|
16 -263.589911 0.109E-02 0.314394 0.956E-02 0.005521 0.132E-03 7037.7932
|
|
17 -263.589645 0.105E-02 0.312370 0.920E-02 0.005485 0.129E-03 7070.9648
|
|
18 -263.589680 0.994E-03 0.312521 0.869E-02 0.005491 0.122E-03 7225.1719
|
|
19 -263.589548 0.948E-03 0.311164 0.835E-02 0.005478 0.115E-03 7530.0739
|
|
20 -263.589831 0.943E-03 0.313136 0.816E-02 0.005517 0.116E-03 7793.6063
|
|
21 -263.589860 0.897E-03 0.313185 0.776E-02 0.005525 0.111E-03 7849.1856
|
|
22 -263.589975 0.863E-03 0.313639 0.742E-02 0.005548 0.108E-03 7908.4833
|
|
23 -263.590042 0.827E-03 0.314585 0.715E-02 0.005553 0.103E-03 7974.6502
|
|
24 -263.589900 0.804E-03 0.312959 0.704E-02 0.005541 0.995E-04 8087.6307
|
|
25 -263.590041 0.786E-03 0.313782 0.683E-02 0.005565 0.983E-04 8158.0130
|
|
26 -263.590207 0.773E-03 0.315167 0.671E-02 0.005585 0.965E-04 8216.3497
|
|
27 -263.590142 0.747E-03 0.314454 0.649E-02 0.005580 0.930E-04 8461.6790
|
|
28 -263.590058 0.726E-03 0.313744 0.631E-02 0.005570 0.902E-04 8647.5157
|
|
29 -263.589724 0.777E-03 0.310921 0.672E-02 0.005529 0.964E-04 8813.2312
|
|
30 -263.589838 0.759E-03 0.311975 0.657E-02 0.005542 0.939E-04 9000.1167
|
|
31 -263.589830 0.734E-03 0.312026 0.635E-02 0.005539 0.909E-04 9063.8525
|
|
32 -263.589967 0.723E-03 0.313155 0.626E-02 0.005559 0.901E-04 9204.0521
|
|
33 -263.589956 0.701E-03 0.312858 0.607E-02 0.005562 0.873E-04 9264.2135
|
|
34 -263.589744 0.713E-03 0.310947 0.620E-02 0.005537 0.882E-04 9468.5741
|
|
35 -263.589602 0.705E-03 0.309976 0.608E-02 0.005517 0.878E-04 9532.4314
|
|
36 -263.589553 0.687E-03 0.309749 0.591E-02 0.005508 0.858E-04 9601.2745
|
|
37 -263.589623 0.671E-03 0.310483 0.579E-02 0.005516 0.839E-04 9664.2297
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|
|
1795 -263.589231 0.922E-04 0.307699 0.811E-03 0.005462 0.113E-04 29681.3075
|
|
1796 -263.589227 0.922E-04 0.307661 0.812E-03 0.005462 0.113E-04 29685.8250
|
|
1797 -263.589226 0.922E-04 0.307653 0.811E-03 0.005462 0.113E-04 29691.6113
|
|
1806 -263.589217 0.920E-04 0.307575 0.810E-03 0.005461 0.113E-04 29723.8346
|
|
1812 -263.589219 0.918E-04 0.307586 0.808E-03 0.005461 0.113E-04 29759.6819
|
|
1813 -263.589218 0.918E-04 0.307581 0.808E-03 0.005461 0.112E-04 29764.4871
|
|
1815 -263.589222 0.917E-04 0.307621 0.808E-03 0.005461 0.112E-04 29774.1278
|
|
1816 -263.589223 0.917E-04 0.307634 0.808E-03 0.005461 0.112E-04 29780.4531
|
|
1818 -263.589224 0.916E-04 0.307638 0.807E-03 0.005461 0.112E-04 29785.0931
|
|
1824 -263.589219 0.915E-04 0.307577 0.806E-03 0.005461 0.112E-04 29817.5138
|
|
1831 -263.589214 0.912E-04 0.307536 0.803E-03 0.005460 0.112E-04 29858.4038
|
|
1832 -263.589212 0.911E-04 0.307519 0.803E-03 0.005460 0.112E-04 29863.6007
|
|
1834 -263.589211 0.910E-04 0.307511 0.802E-03 0.005460 0.112E-04 29870.2204
|
|
1835 -263.589214 0.910E-04 0.307537 0.802E-03 0.005461 0.112E-04 29872.7491
|
|
1836 -263.589215 0.910E-04 0.307547 0.802E-03 0.005461 0.111E-04 29880.7136
|
|
1843 -263.589212 0.908E-04 0.307523 0.800E-03 0.005460 0.111E-04 29912.6647
|
|
1850 -263.589211 0.906E-04 0.307495 0.798E-03 0.005460 0.111E-04 29953.8200
|
|
1851 -263.589212 0.905E-04 0.307508 0.798E-03 0.005460 0.111E-04 29959.0992
|
|
1852 -263.589211 0.905E-04 0.307501 0.797E-03 0.005460 0.111E-04 29966.2208
|
|
1854 -263.589210 0.904E-04 0.307481 0.797E-03 0.005460 0.111E-04 29974.5399
|
|
1860 -263.589208 0.902E-04 0.307465 0.795E-03 0.005460 0.110E-04 30004.3932
|
|
1868 -263.589197 0.900E-04 0.307370 0.793E-03 0.005459 0.110E-04 30047.8337
|
|
1869 -263.589197 0.899E-04 0.307376 0.793E-03 0.005459 0.110E-04 30056.8665
|
|
1870 -263.589196 0.899E-04 0.307365 0.793E-03 0.005459 0.110E-04 30059.6496
|
|
1872 -263.589199 0.898E-04 0.307398 0.792E-03 0.005459 0.110E-04 30067.9134
|
|
1876 -263.589194 0.897E-04 0.307360 0.791E-03 0.005458 0.110E-04 30095.6757
|
|
1877 -263.589192 0.897E-04 0.307345 0.791E-03 0.005458 0.110E-04 30099.7324
|
|
1886 -263.589204 0.896E-04 0.307442 0.789E-03 0.005459 0.110E-04 30142.3202
|
|
1887 -263.589204 0.895E-04 0.307442 0.789E-03 0.005459 0.110E-04 30145.2857
|
|
1888 -263.589202 0.895E-04 0.307427 0.789E-03 0.005459 0.110E-04 30150.9998
|
|
1889 -263.589203 0.894E-04 0.307440 0.788E-03 0.005459 0.110E-04 30162.5202
|
|
1894 -263.589204 0.892E-04 0.307436 0.787E-03 0.005459 0.109E-04 30190.1892
|
|
1895 -263.589206 0.892E-04 0.307462 0.787E-03 0.005460 0.109E-04 30193.7045
|
|
1903 -263.589208 0.890E-04 0.307478 0.785E-03 0.005460 0.109E-04 30235.9528
|
|
1904 -263.589208 0.890E-04 0.307472 0.785E-03 0.005460 0.109E-04 30241.1037
|
|
1907 -263.589205 0.890E-04 0.307433 0.785E-03 0.005460 0.109E-04 30257.2842
|
|
1913 -263.589209 0.888E-04 0.307461 0.783E-03 0.005460 0.109E-04 30282.0919
|
|
1914 -263.589210 0.887E-04 0.307475 0.783E-03 0.005460 0.109E-04 30287.3782
|
|
1921 -263.589212 0.887E-04 0.307489 0.782E-03 0.005461 0.109E-04 30290.1466
|
|
1923 -263.589214 0.886E-04 0.307505 0.782E-03 0.005461 0.108E-04 30328.4247
|
|
1924 -263.589214 0.886E-04 0.307511 0.781E-03 0.005461 0.108E-04 30336.0604
|
|
1928 -263.589224 0.886E-04 0.307608 0.782E-03 0.005462 0.108E-04 30348.4908
|
|
1932 -263.589221 0.884E-04 0.307590 0.780E-03 0.005462 0.108E-04 30372.7444
|
|
1933 -263.589220 0.884E-04 0.307577 0.780E-03 0.005461 0.108E-04 30381.0887
|
|
1945 -263.589217 0.874E-04 0.307540 0.773E-03 0.005461 0.107E-04 30424.4006
|
|
1946 -263.589216 0.874E-04 0.307529 0.773E-03 0.005461 0.107E-04 30431.8792
|
|
1949 -263.589212 0.873E-04 0.307511 0.772E-03 0.005461 0.107E-04 30439.4301
|
|
1956 -263.589215 0.872E-04 0.307534 0.771E-03 0.005461 0.106E-04 30466.9867
|
|
1958 -263.589213 0.871E-04 0.307508 0.770E-03 0.005461 0.106E-04 30476.0978
|
|
1968 -263.589211 0.870E-04 0.307475 0.769E-03 0.005461 0.106E-04 30515.5085
|
|
1969 -263.589208 0.870E-04 0.307455 0.769E-03 0.005460 0.106E-04 30520.4179
|
|
1970 -263.589205 0.870E-04 0.307429 0.769E-03 0.005460 0.106E-04 30524.3120
|
|
1972 -263.589207 0.869E-04 0.307454 0.769E-03 0.005460 0.106E-04 30532.2451
|
|
1979 -263.589206 0.867E-04 0.307448 0.767E-03 0.005460 0.106E-04 30559.8472
|
|
1981 -263.589204 0.866E-04 0.307425 0.766E-03 0.005460 0.106E-04 30570.0704
|
|
1991 -263.589200 0.863E-04 0.307366 0.764E-03 0.005460 0.105E-04 30608.7993
|
|
1992 -263.589202 0.863E-04 0.307372 0.763E-03 0.005460 0.105E-04 30613.9819
|
|
1993 -263.589203 0.863E-04 0.307385 0.763E-03 0.005460 0.105E-04 30615.6078
|
|
1994 -263.589205 0.862E-04 0.307398 0.763E-03 0.005460 0.105E-04 30619.8799
|
|
1995 -263.589205 0.862E-04 0.307394 0.762E-03 0.005460 0.105E-04 30626.8909
|
|
2003 -263.589210 0.859E-04 0.307433 0.760E-03 0.005461 0.105E-04 30652.4333
|
|
2007 -263.589212 0.858E-04 0.307450 0.759E-03 0.005461 0.105E-04 30660.6246
|
|
2015 -263.589212 0.855E-04 0.307460 0.756E-03 0.005461 0.104E-04 30697.5903
|
|
2016 -263.589210 0.855E-04 0.307448 0.756E-03 0.005461 0.104E-04 30705.6668
|
|
2017 -263.589211 0.854E-04 0.307460 0.756E-03 0.005461 0.104E-04 30709.8373
|
|
2018 -263.589213 0.854E-04 0.307470 0.755E-03 0.005461 0.104E-04 30712.5192
|
|
2021 -263.589216 0.853E-04 0.307510 0.755E-03 0.005461 0.104E-04 30722.5049
|
|
2028 -263.589215 0.852E-04 0.307498 0.753E-03 0.005461 0.104E-04 30741.9693
|
|
2030 -263.589220 0.852E-04 0.307546 0.754E-03 0.005462 0.104E-04 30755.9693
|
|
2041 -263.589222 0.849E-04 0.307560 0.751E-03 0.005462 0.104E-04 30791.4883
|
|
2042 -263.589221 0.849E-04 0.307551 0.751E-03 0.005462 0.104E-04 30798.5357
|
|
2043 -263.589224 0.849E-04 0.307578 0.751E-03 0.005462 0.104E-04 30801.1387
|
|
2044 -263.589222 0.849E-04 0.307553 0.751E-03 0.005462 0.104E-04 30803.4978
|
|
2045 -263.589220 0.849E-04 0.307536 0.751E-03 0.005462 0.104E-04 30806.0118
|
|
2046 -263.589219 0.848E-04 0.307527 0.751E-03 0.005462 0.104E-04 30817.1092
|
|
2051 -263.589219 0.848E-04 0.307541 0.751E-03 0.005462 0.103E-04 30832.3044
|
|
2053 -263.589221 0.847E-04 0.307558 0.750E-03 0.005462 0.103E-04 30845.7321
|
|
2060 -263.589211 0.847E-04 0.307467 0.750E-03 0.005461 0.103E-04 30885.6476
|
|
2061 -263.589214 0.846E-04 0.307484 0.749E-03 0.005461 0.103E-04 30892.3923
|
|
2063 -263.589211 0.846E-04 0.307452 0.749E-03 0.005461 0.103E-04 30899.5825
|
|
2066 -263.589212 0.845E-04 0.307467 0.749E-03 0.005461 0.103E-04 30909.5045
|
|
2070 -263.589219 0.845E-04 0.307527 0.748E-03 0.005462 0.103E-04 30924.0904
|
|
2073 -263.589218 0.843E-04 0.307523 0.747E-03 0.005462 0.103E-04 30935.9652
|
|
2082 -263.589221 0.842E-04 0.307558 0.746E-03 0.005462 0.103E-04 30975.4450
|
|
2083 -263.589220 0.842E-04 0.307548 0.746E-03 0.005462 0.103E-04 30980.4897
|
|
2084 -263.589218 0.842E-04 0.307532 0.745E-03 0.005462 0.103E-04 30987.8669
|
|
2087 -263.589217 0.841E-04 0.307531 0.745E-03 0.005461 0.103E-04 30996.5406
|
|
2089 -263.589220 0.840E-04 0.307551 0.744E-03 0.005462 0.102E-04 31005.3164
|
|
2093 -263.589213 0.840E-04 0.307491 0.744E-03 0.005461 0.102E-04 31016.7305
|
|
2095 -263.589216 0.839E-04 0.307523 0.743E-03 0.005461 0.102E-04 31030.6985
|
|
2104 -263.589210 0.838E-04 0.307472 0.742E-03 0.005461 0.102E-04 31066.8191
|
|
2106 -263.589209 0.837E-04 0.307475 0.741E-03 0.005460 0.102E-04 31072.1493
|
|
2108 -263.589205 0.837E-04 0.307439 0.741E-03 0.005460 0.102E-04 31077.6054
|
|
2109 -263.589201 0.837E-04 0.307406 0.741E-03 0.005459 0.102E-04 31085.4439
|
|
2111 -263.589202 0.836E-04 0.307416 0.741E-03 0.005460 0.102E-04 31089.2260
|
|
2113 -263.589205 0.836E-04 0.307437 0.740E-03 0.005460 0.102E-04 31098.5286
|
|
2116 -263.589206 0.835E-04 0.307445 0.740E-03 0.005460 0.102E-04 31110.2540
|
|
2119 -263.589209 0.834E-04 0.307464 0.739E-03 0.005460 0.102E-04 31124.3131
|
|
2127 -263.589207 0.833E-04 0.307449 0.737E-03 0.005460 0.102E-04 31164.2130
|
|
2129 -263.589209 0.832E-04 0.307472 0.737E-03 0.005460 0.102E-04 31173.2395
|
|
2131 -263.589210 0.832E-04 0.307485 0.737E-03 0.005460 0.102E-04 31177.1264
|
|
2132 -263.589209 0.832E-04 0.307482 0.736E-03 0.005460 0.102E-04 31183.0559
|
|
2134 -263.589208 0.831E-04 0.307468 0.736E-03 0.005460 0.101E-04 31197.3477
|
|
2137 -263.589213 0.831E-04 0.307501 0.735E-03 0.005461 0.101E-04 31202.6380
|
|
2141 -263.589217 0.831E-04 0.307538 0.735E-03 0.005461 0.102E-04 31219.2754
|
|
2151 -263.589218 0.829E-04 0.307541 0.733E-03 0.005462 0.101E-04 31252.6810
|
|
2152 -263.589221 0.829E-04 0.307570 0.733E-03 0.005462 0.101E-04 31255.8067
|
|
2154 -263.589224 0.829E-04 0.307593 0.733E-03 0.005462 0.101E-04 31263.3098
|
|
2155 -263.589224 0.829E-04 0.307590 0.733E-03 0.005462 0.101E-04 31270.0442
|
|
2156 -263.589223 0.828E-04 0.307586 0.733E-03 0.005462 0.101E-04 31274.4839
|
|
2161 -263.589223 0.828E-04 0.307584 0.732E-03 0.005462 0.101E-04 31295.6441
|
|
2165 -263.589220 0.827E-04 0.307562 0.731E-03 0.005462 0.101E-04 31314.2967
|
|
2174 -263.589218 0.824E-04 0.307531 0.729E-03 0.005462 0.101E-04 31345.4210
|
|
2175 -263.589219 0.824E-04 0.307530 0.729E-03 0.005462 0.101E-04 31346.7627
|
|
2177 -263.589222 0.823E-04 0.307556 0.728E-03 0.005462 0.101E-04 31357.6183
|
|
2178 -263.589223 0.823E-04 0.307562 0.728E-03 0.005463 0.101E-04 31365.4672
|
|
2179 -263.589223 0.823E-04 0.307562 0.728E-03 0.005463 0.100E-04 31368.7850
|
|
2183 -263.589228 0.823E-04 0.307599 0.728E-03 0.005463 0.101E-04 31385.0403
|
|
2184 -263.589223 0.812E-04 0.307592 0.721E-03 0.005462 0.988E-05 31388.7726
|
|
2189 -263.589217 0.811E-04 0.307546 0.720E-03 0.005461 0.987E-05 31409.0317
|
|
2198 -263.589226 0.810E-04 0.307609 0.718E-03 0.005463 0.985E-05 31439.0178
|
|
2202 -263.589231 0.809E-04 0.307639 0.717E-03 0.005463 0.985E-05 31452.1765
|
|
2203 -263.589231 0.809E-04 0.307641 0.717E-03 0.005463 0.984E-05 31454.0274
|
|
2204 -263.589229 0.809E-04 0.307630 0.717E-03 0.005463 0.985E-05 31459.4280
|
|
2205 -263.589231 0.808E-04 0.307648 0.717E-03 0.005463 0.984E-05 31464.4120
|
|
2209 -263.589232 0.808E-04 0.307667 0.716E-03 0.005463 0.983E-05 31475.7675
|
|
2210 -263.589233 0.807E-04 0.307670 0.716E-03 0.005463 0.983E-05 31483.6468
|
|
2217 -263.589239 0.806E-04 0.307726 0.715E-03 0.005464 0.981E-05 31501.5680
|
|
2225 -263.589233 0.805E-04 0.307668 0.713E-03 0.005463 0.979E-05 31527.0156
|
|
2226 -263.589234 0.804E-04 0.307672 0.713E-03 0.005463 0.979E-05 31532.6354
|
|
2229 -263.589230 0.804E-04 0.307636 0.713E-03 0.005463 0.979E-05 31548.4715
|
|
2230 -263.589232 0.804E-04 0.307653 0.713E-03 0.005463 0.979E-05 31551.7589
|
|
2231 -263.589233 0.804E-04 0.307659 0.713E-03 0.005463 0.978E-05 31556.0794
|
|
2234 -263.589228 0.803E-04 0.307614 0.712E-03 0.005463 0.978E-05 31570.9127
|
|
2235 -263.589227 0.803E-04 0.307597 0.712E-03 0.005463 0.977E-05 31573.8762
|
|
2240 -263.589230 0.803E-04 0.307637 0.712E-03 0.005463 0.976E-05 31596.6809
|
|
2246 -263.589226 0.801E-04 0.307613 0.711E-03 0.005462 0.975E-05 31618.7337
|
|
2247 -263.589227 0.801E-04 0.307614 0.710E-03 0.005463 0.975E-05 31622.7203
|
|
2252 -263.589225 0.800E-04 0.307593 0.709E-03 0.005462 0.973E-05 31640.2294
|
|
2253 -263.589224 0.799E-04 0.307582 0.709E-03 0.005462 0.973E-05 31645.8120
|
|
2254 -263.589225 0.799E-04 0.307592 0.709E-03 0.005462 0.973E-05 31650.4931
|
|
2258 -263.589226 0.798E-04 0.307617 0.708E-03 0.005462 0.972E-05 31668.3328
|
|
2259 -263.589226 0.798E-04 0.307615 0.708E-03 0.005462 0.971E-05 31709.7268
|
|
2271 -263.589230 0.796E-04 0.307649 0.706E-03 0.005463 0.969E-05 31710.8258
|
|
2275 -263.589231 0.795E-04 0.307656 0.705E-03 0.005463 0.968E-05 31712.4333
|
|
2278 -263.589227 0.795E-04 0.307611 0.705E-03 0.005463 0.968E-05 31714.1237
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
5.462289281599943E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 16.426132 GB ] [ VIRT MEM : 27.159164 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 50780.218873 s ] [ CPU TIME: 5933548.920920 s ] <<<<< ..
|
|
|
|
* Number of generators 20971485
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 15.777252 GB ] [ VIRT MEM : 26.510086 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 50780.805835 s ] [ CPU TIME: 5933549.507155 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971485
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9551609819706339
|
|
|
|
Summary at N_det = 20971520
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.54928044
|
|
# PT2 -0.03994422 0.00007948
|
|
# rPT2 -0.03972722 0.00007905
|
|
#
|
|
# E+PT2 -263.58922466 0.00007948
|
|
# E+rPT2 -263.58900766 0.00007905
|
|
# ============ =============================
|
|
|
|
N_det = 20971520
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 3.026751486208305E-003
|
|
E = -263.549280437087
|
|
Variance = 0.307596638590401 +/- 7.047500264605887E-004
|
|
PT norm = 7.390730195048351E-002 +/- 6.546440979854927E-005
|
|
PT2 = -3.994422423593198E-002 +/- 7.948269716897486E-005
|
|
rPT2 = -3.972722265344434E-002 +/- 7.905089829451986E-005
|
|
E+PT2 = -263.589224661323 +/- 7.948269716897486E-005
|
|
E+rPT2 = -263.589007659740 +/- 7.905089829451986E-005
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.082044170655
|
|
Ven = -1032.26426633874
|
|
Vee = 296.242062096226
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.390879634776
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0463 -263.60750760
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 1859967
|
|
* Number of unique beta determinants 1859176
|
|
* Saved determinants 41943040
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.. >>>>> [ RES MEM : 22.339878 GB ] [ VIRT MEM : 32.698475 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 52326.392683 s ] [ CPU TIME: 5943958.370349 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 128
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* Memory(Gb) 68.51298764348030
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -263.5492804371 0.003027 0.126E-02
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1 -263.5577478961 0.002605 0.432E-04
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2 -263.5578856241 0.002605 0.534E-05
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3 -263.5579044203 0.002609 0.106E-05
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4 -263.5579091121 0.002605 0.231E-06
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5 -263.5579101270 0.002600 0.534E-07
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6 -263.5579103421 0.002598 0.137E-07
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7 -263.5579103983 0.002598 0.382E-08
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8 -263.5579104141 0.002597 0.103E-08
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9 -263.5579104184 0.002597 0.287E-09
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10 -263.5579104196 0.002597 0.698E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 66.099903 GB ] [ VIRT MEM : 83.972115 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 62589.035047 s ] [ CPU TIME: 5971013.307066 s ] <<<<< ..
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.. >>>>> [ RES MEM : 22.037411 GB ] [ VIRT MEM : 32.407154 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 62593.480878 s ] [ CPU TIME: 5971017.729965 s ] <<<<< ..
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* Energy of state 1 -263.5579104196075
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* S^2 of state 1 0.2597124902582647E-02
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* Saved determinants 41943040
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 22.017307 GB ] [ VIRT MEM : 32.379318 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 62882.471592 s ] [ CPU TIME: 5972853.919534 s ] <<<<< ..
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* Number of generators 41942968
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* Number of comb teeth 100
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Using 1/c_max^2 weight in selection
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# Total weight 1.000000
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.. >>>>> [ RES MEM : 23.170784 GB ] [ VIRT MEM : 33.536831 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 62908.204109 s ] [ CPU TIME: 5973252.616130 s ] <<<<< ..
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* Number of selectors 41942968
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* pt2_n_tasks_max 870
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* PT2 Energy denominator -263.5579104196075
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.. >>>>> [ RES MEM : 29.679539 GB ] [ VIRT MEM : 39.986523 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 62934.029461 s ] [ CPU TIME: 5974976.688089 s ] <<<<< ..
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|
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* Number of generators 41942968
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* Number of comb teeth 100
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.. >>>>> [ RES MEM : 29.679539 GB ] [ VIRT MEM : 39.986523 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 62934.971374 s ] [ CPU TIME: 5974977.629686 s ] <<<<< ..
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|
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* Number of selectors 41942968
|
|
* pt2_n_tasks_max 870
|
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* Number of tasks 47023232
|
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* Number of fragmented tasks 154359
|
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* Number of threads for PT2 128
|
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* Memory (Gb) 62.58763535827399
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========== ======================= ===================== ===================== ===========
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Samples Energy Variance Norm^2 Seconds
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========== ======================= ===================== ===================== ===========
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3 -263.592070 0.102E-02 0.271600 0.108E-01 0.004543 0.116E-03 6583.7492
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|
4 -263.590768 0.158E-02 0.262485 0.123E-01 0.004342 0.233E-03 7737.6751
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|
5 -263.590848 0.120E-02 0.263080 0.933E-02 0.004353 0.177E-03 8818.7660
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|
6 -263.590109 0.124E-02 0.257058 0.987E-02 0.004258 0.174E-03 9833.6994
|
|
7 -263.590162 0.104E-02 0.257514 0.826E-02 0.004263 0.146E-03 10621.6259
|
|
8 -263.590544 0.981E-03 0.260772 0.791E-02 0.004307 0.133E-03 11518.1620
|
|
9 -263.591541 0.134E-02 0.270161 0.119E-01 0.004422 0.166E-03 12267.4171
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|
10 -263.591314 0.122E-02 0.267479 0.110E-01 0.004405 0.149E-03 12422.8844
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|
11 -263.591413 0.110E-02 0.267775 0.990E-02 0.004423 0.136E-03 12549.3824
|
|
12 -263.591800 0.108E-02 0.271356 0.974E-02 0.004466 0.131E-03 12955.6453
|
|
13 -263.591543 0.103E-02 0.268785 0.932E-02 0.004440 0.123E-03 13114.9713
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|
14 -263.591198 0.101E-02 0.266174 0.902E-02 0.004393 0.124E-03 13723.7962
|
|
15 -263.591391 0.960E-03 0.267324 0.847E-02 0.004425 0.119E-03 13994.1576
|
|
16 -263.591256 0.907E-03 0.266550 0.796E-02 0.004405 0.113E-03 14137.8972
|
|
17 -263.591383 0.861E-03 0.267372 0.752E-02 0.004423 0.108E-03 14184.5797
|
|
18 -263.590986 0.906E-03 0.263818 0.795E-02 0.004375 0.113E-03 14404.5836
|
|
19 -263.591387 0.949E-03 0.267348 0.832E-02 0.004422 0.117E-03 15024.3904
|
|
20 -263.591171 0.926E-03 0.265106 0.821E-02 0.004402 0.113E-03 15593.9980
|
|
21 -263.591210 0.881E-03 0.265650 0.782E-02 0.004402 0.107E-03 15730.6189
|
|
22 -263.590931 0.885E-03 0.262977 0.793E-02 0.004374 0.106E-03 15843.6573
|
|
23 -263.590944 0.846E-03 0.263348 0.758E-02 0.004370 0.101E-03 16010.7375
|
|
24 -263.590595 0.883E-03 0.260322 0.787E-02 0.004329 0.106E-03 16298.9235
|
|
25 -263.590709 0.854E-03 0.261229 0.760E-02 0.004344 0.102E-03 16428.5160
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|
26 -263.590594 0.829E-03 0.260152 0.739E-02 0.004331 0.991E-04 16540.1338
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|
27 -263.590569 0.798E-03 0.260406 0.711E-02 0.004322 0.958E-04 17012.7741
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|
28 -263.590723 0.784E-03 0.261516 0.694E-02 0.004343 0.946E-04 17366.9955
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