2375 lines
180 KiB
Plaintext
2375 lines
180 KiB
Plaintext
Master : irene5800
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Slaves : irene5803,irene5801,irene5813,irene5802,irene5816,irene5805,irene5820,irene5810,irene5804,irene5817,irene5818,irene5815,irene5806,irene5821,irene5819,irene5811,irene5822,irene5814,irene5809
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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 pyrrole
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 14/05/2021 14:51:03
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : pyrrole
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Task server running : tcp://10.131.13.1:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000428 s ] [ CPU TIME: 0.030474 s ] <<<<< ..
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* mo_num 95
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MO map initialized: 10399080
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016304 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045488 s ] [ CPU TIME: 0.281040 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.082072 s ] [ CPU TIME: 4.927667 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 : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.087130 s ] [ CPU TIME: 5.568786 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.089657 s ] [ CPU TIME: 5.892344 s ] <<<<< ..
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AO map initialized : 12753775
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.103051 s ] [ CPU TIME: 7.588652 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.103912 s ] [ CPU TIME: 7.695426 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104834 s ] [ CPU TIME: 7.816118 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016834 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.110391 s ] [ CPU TIME: 8.483963 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.131414 s ] [ CPU TIME: 11.137636 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016899 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.197775 s ] [ CPU TIME: 19.516635 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016899 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.199196 s ] [ CPU TIME: 19.697038 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017078 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.203346 s ] [ CPU TIME: 20.218040 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.271816 s ] [ CPU TIME: 24.936819 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.275410 s ] [ CPU TIME: 25.397503 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.308558 s ] [ CPU TIME: 29.608018 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019821 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.386749 s ] [ CPU TIME: 39.538761 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019836 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.399813 s ] [ CPU TIME: 41.198183 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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Minimal interatomic distance found: 1.0019 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 79.9365100860596 MB
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Number of AO integrals : 6728921
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cpu time : 261.184105000000 s
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wall time : 2.47949504852295 s ( x 105.337619107402 )
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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 : 0.121815 GB ] [ VIRT MEM : 8.907021 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.629749 s ] [ CPU TIME: 267.120765 s ] <<<<< ..
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Read mo_coef
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Buffers : 29.57607 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.761860 GB ] [ VIRT MEM : 11.090530 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.933707 s ] [ CPU TIME: 286.048928 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.761860 GB ] [ VIRT MEM : 11.090530 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.934500 s ] [ CPU TIME: 286.153218 s ] <<<<< ..
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4.000000 % in 2.28952312469482 s 73.0033340454102 MB
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Molecular integrals provided:
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Size of MO map 103.897098541260 MB
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Number of MO integrals: 5481688
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cpu time : 302.834017000000 s
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wall time : 3.38186097145081 s ( x 89.5465601798779 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.564285 GB ] [ VIRT MEM : 9.466534 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.977569 s ] [ CPU TIME: 573.272676 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.564285 GB ] [ VIRT MEM : 9.466534 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.999426 s ] [ CPU TIME: 576.048895 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 41943040
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.564285 GB ] [ VIRT MEM : 9.466534 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.025553 s ] [ CPU TIME: 579.368022 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.564285 GB ] [ VIRT MEM : 9.466534 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.026381 s ] [ CPU TIME: 579.473954 s ] <<<<< ..
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* Dimension of the psi arrays 41943040
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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 : 3.075592 GB ] [ VIRT MEM : 12.216541 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 127.728472 s ] [ CPU TIME: 2123.416528 s ] <<<<< ..
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Read psi_coef 41943040 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 3.700306 GB ] [ VIRT MEM : 12.904049 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.073483 s ] [ CPU TIME: 2540.030963 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.700306 GB ] [ VIRT MEM : 12.904049 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.094402 s ] [ CPU TIME: 2540.031251 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.700306 GB ] [ VIRT MEM : 12.904049 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 160.095246 s ] [ CPU TIME: 2540.031499 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1167570
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* Number of unique beta determinants 1167705
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 10.675148 GB ] [ VIRT MEM : 24.688480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 176.729385 s ] [ CPU TIME: 3902.035752 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 10.675148 GB ] [ VIRT MEM : 24.688480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 176.731249 s ] [ CPU TIME: 3902.276427 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 10.675148 GB ] [ VIRT MEM : 24.688480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 176.928494 s ] [ CPU TIME: 3913.589970 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 10.683678 GB ] [ VIRT MEM : 24.748611 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 177.031613 s ] [ CPU TIME: 3926.550197 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 10.683830 GB ] [ VIRT MEM : 24.748611 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 177.065828 s ] [ CPU TIME: 3930.921702 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 10.683830 GB ] [ VIRT MEM : 24.748611 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 177.066668 s ] [ CPU TIME: 3931.028505 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 10.686108 GB ] [ VIRT MEM : 24.748611 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 177.094683 s ] [ CPU TIME: 3934.615270 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 : 12.516598 GB ] [ VIRT MEM : 26.161968 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 504.434085 s ] [ CPU TIME: 36438.094630 s ] <<<<< ..
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.. >>>>> [ RES MEM : 12.516598 GB ] [ VIRT MEM : 26.161968 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 504.434388 s ] [ CPU TIME: 36438.161028 s ] <<<<< ..
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* Nuclear repulsion energy 161.2755758666519
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 12.516598 GB ] [ VIRT MEM : 26.161968 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 504.435388 s ] [ CPU TIME: 36438.288224 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 14.860447 GB ] [ VIRT MEM : 28.740112 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 505.815319 s ] [ CPU TIME: 36510.985907 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.860542 GB ] [ VIRT MEM : 28.740112 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 505.944306 s ] [ CPU TIME: 36521.287972 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 508.453783 s ] [ CPU TIME: 36719.876684 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 508.455594 s ] [ CPU TIME: 36719.877019 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 508.456238 s ] [ CPU TIME: 36719.877278 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 508.456950 s ] [ CPU TIME: 36719.877538 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 508.457581 s ] [ CPU TIME: 36719.877800 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 508.459513 s ] [ CPU TIME: 36719.878100 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 508.461224 s ] [ CPU TIME: 36719.878404 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 508.462088 s ] [ CPU TIME: 36719.878894 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 15.939602 GB ] [ VIRT MEM : 29.734192 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 508.491085 s ] [ CPU TIME: 36721.522654 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.139870 GB ] [ VIRT MEM : 31.003704 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 508.842250 s ] [ CPU TIME: 36745.232539 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 17.440647 GB ] [ VIRT MEM : 31.347458 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 509.155905 s ] [ CPU TIME: 36785.350808 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 17.440647 GB ] [ VIRT MEM : 31.347458 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 509.159200 s ] [ CPU TIME: 36785.775035 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 17.440647 GB ] [ VIRT MEM : 31.347458 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 509.163222 s ] [ CPU TIME: 36786.285891 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 17.440647 GB ] [ VIRT MEM : 31.347458 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 509.204425 s ] [ CPU TIME: 36791.519297 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.440647 GB ] [ VIRT MEM : 31.347458 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 509.204684 s ] [ CPU TIME: 36791.553824 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) 64.87935007363558
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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 -209.5217154838 0.005226 0.689E-10
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1 -209.5217154840 0.005226 0.203E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 44.574650 GB ] [ VIRT MEM : 88.268448 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1141.445319 s ] [ CPU TIME: 99250.885568 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.387093 GB ] [ VIRT MEM : 31.549679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1142.679369 s ] [ CPU TIME: 99252.114198 s ] <<<<< ..
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* Energy of state 1 -209.5217154839931
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* S^2 of state 1 0.5225943437484452E-02
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* Saved determinants 41943040
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 15.816402 GB ] [ VIRT MEM : 29.830921 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1373.796006 s ] [ CPU TIME: 101013.975661 s ] <<<<< ..
|
|
|
|
* Number of generators 41942991
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 17.535221 GB ] [ VIRT MEM : 31.721558 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1375.221321 s ] [ CPU TIME: 101015.389299 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 17.854275 GB ] [ VIRT MEM : 32.065311 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1375.535359 s ] [ CPU TIME: 101055.554789 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 17.854275 GB ] [ VIRT MEM : 32.065311 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1375.536418 s ] [ CPU TIME: 101055.693080 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.784302 GB ] [ VIRT MEM : 27.637344 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1387.399404 s ] [ CPU TIME: 101562.539654 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942991
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 21.414337 GB ] [ VIRT MEM : 33.449871 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1389.885494 s ] [ CPU TIME: 101589.205500 s ] <<<<< ..
|
|
|
|
* Number of core MOs 5
|
|
* pt2_n_tasks_max 638
|
|
* PT2 Energy denominator -209.5217154839931
|
|
|
|
.. >>>>> [ RES MEM : 25.331585 GB ] [ VIRT MEM : 37.672379 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1407.418973 s ] [ CPU TIME: 103522.003120 s ] <<<<< ..
|
|
|
|
* Number of generators 41942991
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 25.331585 GB ] [ VIRT MEM : 37.672379 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1408.266099 s ] [ CPU TIME: 103522.849980 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942991
|
|
* pt2_n_tasks_max 638
|
|
* Number of tasks 42761114
|
|
* Number of fragmented tasks 18789
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 41.26444731120020
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 90
|
|
Active MOs:
|
|
6 7 8 9 10 11
|
|
12 13 14 15 16 17
|
|
18 19 20 21 22 23
|
|
24 25 26 27 28 29
|
|
30 31 32 33 34 35
|
|
36 37 38 39 40 41
|
|
42 43 44 45 46 47
|
|
48 49 50 51 52 53
|
|
54 55 56 57 58 59
|
|
60 61 62 63 64 65
|
|
66 67 68 69 70 71
|
|
72 73 74 75 76 77
|
|
78 79 80 81 82 83
|
|
84 85 86 87 88 89
|
|
90 91 92 93 94 95
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 47.683884 GB ] [ VIRT MEM : 71.576347 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1512.710767 s ] [ CPU TIME: 105092.253330 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 71.828751 GB ] [ VIRT MEM : 97.058174 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1539.048386 s ] [ CPU TIME: 108291.593958 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 71.834862 GB ] [ VIRT MEM : 97.058174 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1539.049518 s ] [ CPU TIME: 108291.743122 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 71.839119 GB ] [ VIRT MEM : 97.093334 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1539.050511 s ] [ CPU TIME: 108291.862671 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 71.850151 GB ] [ VIRT MEM : 97.163654 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1539.051921 s ] [ CPU TIME: 108292.039387 s ] <<<<< ..
|
|
|
|
3 -209.574859 0.122E-02 0.354847 0.730E-02 0.008282 0.238E-03 1129.1361
|
|
4 -209.574324 0.101E-02 0.351464 0.615E-02 0.008196 0.185E-03 1416.0339
|
|
5 -209.573712 0.100E-02 0.346976 0.666E-02 0.008106 0.170E-03 1696.2187
|
|
6 -209.573511 0.835E-03 0.344416 0.600E-02 0.008095 0.138E-03 1968.2593
|
|
7 -209.573084 0.826E-03 0.341258 0.599E-02 0.008031 0.133E-03 2185.6758
|
|
8 -209.573403 0.784E-03 0.343183 0.553E-02 0.008081 0.126E-03 2440.6214
|
|
9 -209.572725 0.981E-03 0.338851 0.660E-02 0.007967 0.160E-03 2710.8194
|
|
10 -209.572974 0.911E-03 0.340451 0.611E-02 0.008002 0.147E-03 2733.6539
|
|
11 -209.573091 0.829E-03 0.341243 0.556E-02 0.008019 0.134E-03 2841.8289
|
|
12 -209.573565 0.898E-03 0.344235 0.591E-02 0.008093 0.144E-03 3055.8636
|
|
13 -209.573976 0.924E-03 0.346772 0.602E-02 0.008161 0.149E-03 3152.6638
|
|
14 -209.574243 0.897E-03 0.348364 0.579E-02 0.008204 0.145E-03 3329.8784
|
|
15 -209.574137 0.841E-03 0.347547 0.545E-02 0.008189 0.136E-03 3474.9531
|
|
16 -209.574156 0.786E-03 0.347705 0.509E-02 0.008191 0.127E-03 3509.9628
|
|
17 -209.574352 0.766E-03 0.349726 0.522E-02 0.008205 0.120E-03 3545.7683
|
|
18 -209.573975 0.816E-03 0.347299 0.550E-02 0.008146 0.128E-03 3725.1390
|
|
19 -209.573356 0.995E-03 0.343034 0.676E-02 0.008055 0.152E-03 3934.6824
|
|
20 -209.573230 0.952E-03 0.341955 0.651E-02 0.008044 0.145E-03 4157.4760
|
|
21 -209.573163 0.907E-03 0.341490 0.620E-02 0.008036 0.138E-03 4163.2655
|
|
22 -209.573171 0.865E-03 0.341700 0.592E-02 0.008034 0.131E-03 4252.3181
|
|
23 -209.573584 0.925E-03 0.344393 0.627E-02 0.008100 0.142E-03 4341.4132
|
|
24 -209.573643 0.888E-03 0.344833 0.602E-02 0.008109 0.137E-03 4372.5430
|
|
25 -209.573919 0.896E-03 0.346659 0.606E-02 0.008151 0.138E-03 4401.3792
|
|
26 -209.574059 0.872E-03 0.347395 0.587E-02 0.008178 0.135E-03 4413.8242
|
|
27 -209.574092 0.839E-03 0.347498 0.565E-02 0.008185 0.130E-03 4633.2921
|
|
28 -209.574225 0.820E-03 0.348498 0.553E-02 0.008204 0.127E-03 4804.3799
|
|
29 -209.574154 0.794E-03 0.347972 0.536E-02 0.008193 0.123E-03 4985.9242
|
|
30 -209.574081 0.771E-03 0.347590 0.520E-02 0.008178 0.119E-03 5147.9855
|
|
31 -209.574332 0.787E-03 0.349307 0.532E-02 0.008216 0.121E-03 5191.9477
|
|
32 -209.574515 0.785E-03 0.350779 0.536E-02 0.008238 0.120E-03 5380.6648
|
|
33 -209.574784 0.807E-03 0.352520 0.548E-02 0.008280 0.124E-03 5414.7964
|
|
34 -209.574828 0.784E-03 0.352745 0.532E-02 0.008287 0.120E-03 5617.8118
|
|
35 -209.574905 0.765E-03 0.353128 0.518E-02 0.008303 0.118E-03 5671.2301
|
|
36 -209.575009 0.751E-03 0.354055 0.512E-02 0.008315 0.115E-03 5737.9966
|
|
37 -209.575053 0.732E-03 0.354445 0.499E-02 0.008318 0.112E-03 5804.5284
|
|
38 -209.575085 0.713E-03 0.354643 0.486E-02 0.008323 0.109E-03 5843.4682
|
|
39 -209.575195 0.703E-03 0.355252 0.478E-02 0.008343 0.108E-03 5866.1931
|
|
40 -209.575134 0.688E-03 0.354831 0.467E-02 0.008334 0.105E-03 5945.0516
|
|
41 -209.575221 0.676E-03 0.355263 0.458E-02 0.008350 0.104E-03 6090.9868
|
|
42 -209.575300 0.664E-03 0.355809 0.450E-02 0.008361 0.102E-03 6223.2834
|
|
43 -209.575533 0.689E-03 0.357493 0.471E-02 0.008393 0.105E-03 6387.7343
|
|
44 -209.575408 0.685E-03 0.356631 0.468E-02 0.008374 0.104E-03 6408.6378
|
|
45 -209.575662 0.718E-03 0.357991 0.478E-02 0.008421 0.112E-03 6480.4467
|
|
46 -209.575618 0.703E-03 0.357644 0.469E-02 0.008415 0.110E-03 6488.8386
|
|
47 -209.575809 0.716E-03 0.358718 0.473E-02 0.008449 0.113E-03 6676.1684
|
|
48 -209.575714 0.707E-03 0.358130 0.467E-02 0.008433 0.112E-03 6721.9993
|
|
49 -209.575937 0.728E-03 0.359725 0.484E-02 0.008465 0.114E-03 6740.7828
|
|
50 -209.575937 0.712E-03 0.359817 0.474E-02 0.008463 0.112E-03 6853.9630
|
|
51 -209.575975 0.699E-03 0.360104 0.466E-02 0.008468 0.109E-03 6879.8952
|
|
52 -209.576033 0.688E-03 0.360504 0.458E-02 0.008476 0.108E-03 6973.5598
|
|
53 -209.575930 0.683E-03 0.359743 0.456E-02 0.008461 0.107E-03 6992.3159
|
|
54 -209.575770 0.689E-03 0.358797 0.458E-02 0.008434 0.108E-03 7091.2195
|
|
55 -209.575878 0.685E-03 0.359521 0.455E-02 0.008450 0.107E-03 7144.8372
|
|
56 -209.575779 0.680E-03 0.358887 0.452E-02 0.008434 0.107E-03 7175.8313
|
|
57 -209.575721 0.671E-03 0.358578 0.445E-02 0.008423 0.105E-03 7180.1606
|
|
58 -209.575693 0.659E-03 0.358436 0.437E-02 0.008418 0.104E-03 7253.7243
|
|
59 -209.575726 0.649E-03 0.358565 0.430E-02 0.008425 0.102E-03 7260.2761
|
|
60 -209.575977 0.686E-03 0.360089 0.449E-02 0.008467 0.109E-03 7328.1200
|
|
61 -209.575863 0.684E-03 0.359291 0.449E-02 0.008450 0.108E-03 7333.7093
|
|
62 -209.575937 0.677E-03 0.359736 0.444E-02 0.008463 0.107E-03 7404.9367
|
|
63 -209.575843 0.672E-03 0.359099 0.442E-02 0.008448 0.106E-03 7448.8393
|
|
64 -209.575799 0.663E-03 0.358833 0.435E-02 0.008440 0.105E-03 7495.2679
|
|
65 -209.576028 0.692E-03 0.360100 0.447E-02 0.008482 0.111E-03 7517.0293
|
|
67 -209.576075 0.673E-03 0.360573 0.436E-02 0.008487 0.108E-03 7556.5472
|
|
68 -209.576183 0.673E-03 0.361231 0.436E-02 0.008505 0.108E-03 7636.8620
|
|
69 -209.576099 0.669E-03 0.360609 0.434E-02 0.008493 0.107E-03 7674.5247
|
|
71 -209.576115 0.650E-03 0.360670 0.422E-02 0.008496 0.104E-03 7737.1527
|
|
72 -209.576171 0.643E-03 0.360974 0.417E-02 0.008506 0.103E-03 7768.1973
|
|
74 -209.576310 0.635E-03 0.361940 0.413E-02 0.008528 0.102E-03 7892.4798
|
|
75 -209.576492 0.651E-03 0.363053 0.422E-02 0.008557 0.104E-03 7906.7545
|
|
76 -209.576478 0.643E-03 0.362978 0.417E-02 0.008555 0.103E-03 7928.2776
|
|
77 -209.576518 0.636E-03 0.363223 0.412E-02 0.008561 0.102E-03 8043.4361
|
|
78 -209.576414 0.636E-03 0.362547 0.412E-02 0.008545 0.102E-03 8058.1986
|
|
79 -209.576351 0.631E-03 0.362114 0.409E-02 0.008536 0.101E-03 8065.4740
|
|
80 -209.576413 0.626E-03 0.362397 0.405E-02 0.008549 0.101E-03 8137.3189
|
|
81 -209.576455 0.620E-03 0.362575 0.400E-02 0.008558 0.997E-04 8182.7006
|
|
82 -209.576582 0.627E-03 0.363420 0.405E-02 0.008577 0.101E-03 8227.4546
|
|
83 -209.576604 0.620E-03 0.363478 0.401E-02 0.008582 0.995E-04 8253.1336
|
|
84 -209.576577 0.613E-03 0.363388 0.396E-02 0.008576 0.986E-04 8303.1144
|
|
85 -209.576465 0.616E-03 0.362678 0.398E-02 0.008558 0.990E-04 8341.6087
|
|
86 -209.576451 0.609E-03 0.362492 0.393E-02 0.008558 0.978E-04 8387.9896
|
|
87 -209.576437 0.602E-03 0.362387 0.389E-02 0.008556 0.967E-04 8469.3806
|
|
88 -209.576460 0.595E-03 0.362455 0.385E-02 0.008562 0.958E-04 8472.0952
|
|
89 -209.576465 0.589E-03 0.362513 0.380E-02 0.008562 0.947E-04 8479.9757
|
|
90 -209.576446 0.583E-03 0.362454 0.376E-02 0.008557 0.938E-04 8502.3924
|
|
91 -209.576442 0.576E-03 0.362440 0.372E-02 0.008556 0.928E-04 8591.1266
|
|
92 -209.576451 0.570E-03 0.362453 0.368E-02 0.008558 0.918E-04 8632.3668
|
|
93 -209.576485 0.565E-03 0.362712 0.365E-02 0.008563 0.909E-04 8658.7882
|
|
94 -209.576459 0.559E-03 0.362559 0.361E-02 0.008558 0.900E-04 8666.2340
|
|
95 -209.576452 0.553E-03 0.362643 0.358E-02 0.008554 0.891E-04 8707.8465
|
|
96 -209.576443 0.548E-03 0.362632 0.354E-02 0.008551 0.883E-04 8713.1954
|
|
97 -209.576473 0.543E-03 0.362856 0.351E-02 0.008556 0.875E-04 8792.0404
|
|
98 -209.576442 0.538E-03 0.362650 0.348E-02 0.008551 0.867E-04 8803.0212
|
|
99 -209.576482 0.536E-03 0.362855 0.346E-02 0.008559 0.863E-04 8826.7794
|
|
100 -209.576526 0.532E-03 0.363140 0.344E-02 0.008566 0.858E-04 8858.2128
|
|
101 -209.576456 0.531E-03 0.362661 0.343E-02 0.008556 0.855E-04 8879.1979
|
|
102 -209.576394 0.530E-03 0.362219 0.343E-02 0.008547 0.852E-04 8909.5527
|
|
103 -209.576436 0.526E-03 0.362532 0.341E-02 0.008552 0.846E-04 8949.8737
|
|
104 -209.576400 0.522E-03 0.362346 0.338E-02 0.008546 0.840E-04 9019.6400
|
|
105 -209.576352 0.520E-03 0.362016 0.337E-02 0.008539 0.835E-04 9075.3979
|
|
106 -209.576373 0.516E-03 0.362168 0.335E-02 0.008541 0.827E-04 9081.2322
|
|
107 -209.576358 0.511E-03 0.362039 0.332E-02 0.008540 0.820E-04 9102.1270
|
|
108 -209.576473 0.519E-03 0.362797 0.337E-02 0.008558 0.832E-04 9103.6960
|
|
111 -209.576460 0.506E-03 0.362689 0.329E-02 0.008556 0.811E-04 9193.3202
|
|
113 -209.576492 0.499E-03 0.363017 0.324E-02 0.008559 0.798E-04 9244.2432
|
|
114 -209.576430 0.498E-03 0.362642 0.323E-02 0.008549 0.798E-04 9272.6615
|
|
118 -209.576517 0.486E-03 0.363223 0.316E-02 0.008562 0.778E-04 9324.2721
|
|
119 -209.576542 0.483E-03 0.363380 0.314E-02 0.008566 0.773E-04 9330.1620
|
|
120 -209.576486 0.482E-03 0.362965 0.314E-02 0.008558 0.770E-04 9359.3244
|
|
121 -209.576496 0.478E-03 0.363045 0.312E-02 0.008559 0.764E-04 9378.6458
|
|
122 -209.576522 0.475E-03 0.363260 0.310E-02 0.008562 0.758E-04 9412.3378
|
|
123 -209.576461 0.475E-03 0.362870 0.310E-02 0.008553 0.758E-04 9435.9249
|
|
124 -209.576382 0.478E-03 0.362358 0.312E-02 0.008540 0.763E-04 9490.7908
|
|
125 -209.576368 0.475E-03 0.362260 0.310E-02 0.008538 0.757E-04 9524.9743
|
|
126 -209.576355 0.471E-03 0.362300 0.307E-02 0.008534 0.753E-04 9565.7881
|
|
127 -209.576360 0.467E-03 0.362296 0.305E-02 0.008536 0.747E-04 9579.3217
|
|
128 -209.576328 0.465E-03 0.362088 0.303E-02 0.008531 0.743E-04 9602.0270
|
|
131 -209.576396 0.458E-03 0.362551 0.299E-02 0.008540 0.730E-04 9656.1738
|
|
132 -209.576380 0.455E-03 0.362494 0.297E-02 0.008537 0.726E-04 9663.0125
|
|
133 -209.576336 0.454E-03 0.362227 0.296E-02 0.008529 0.724E-04 9670.4434
|
|
134 -209.576371 0.450E-03 0.362468 0.294E-02 0.008534 0.719E-04 9690.3045
|
|
135 -209.576400 0.448E-03 0.362687 0.292E-02 0.008538 0.714E-04 9716.1273
|
|
136 -209.576382 0.445E-03 0.362536 0.291E-02 0.008536 0.709E-04 9741.6438
|
|
137 -209.576400 0.442E-03 0.362669 0.289E-02 0.008538 0.705E-04 9767.3760
|
|
138 -209.576384 0.439E-03 0.362550 0.287E-02 0.008536 0.700E-04 9817.9039
|
|
139 -209.576360 0.437E-03 0.362428 0.285E-02 0.008531 0.696E-04 9828.9948
|
|
140 -209.576356 0.433E-03 0.362392 0.283E-02 0.008531 0.691E-04 9852.9717
|
|
141 -209.576292 0.435E-03 0.361958 0.284E-02 0.008521 0.693E-04 9857.3355
|
|
142 -209.576306 0.432E-03 0.361998 0.282E-02 0.008524 0.689E-04 9888.7171
|
|
143 -209.576329 0.430E-03 0.362095 0.281E-02 0.008529 0.686E-04 9905.7422
|
|
144 -209.576344 0.427E-03 0.362219 0.279E-02 0.008530 0.681E-04 9929.3141
|
|
147 -209.576348 0.420E-03 0.362255 0.274E-02 0.008530 0.670E-04 10013.3841
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|
|
1273 -209.576281 0.134E-03 0.361306 0.870E-03 0.008535 0.215E-04 19599.9918
|
|
1274 -209.576280 0.134E-03 0.361296 0.869E-03 0.008535 0.215E-04 19609.7809
|
|
1275 -209.576284 0.134E-03 0.361335 0.870E-03 0.008535 0.215E-04 19613.7299
|
|
1279 -209.576271 0.134E-03 0.361242 0.869E-03 0.008533 0.215E-04 19636.5388
|
|
1287 -209.576259 0.133E-03 0.361174 0.866E-03 0.008531 0.214E-04 19662.1027
|
|
1288 -209.576257 0.133E-03 0.361164 0.865E-03 0.008531 0.214E-04 19668.0581
|
|
1298 -209.576263 0.132E-03 0.361192 0.861E-03 0.008532 0.213E-04 19702.5302
|
|
1300 -209.576258 0.132E-03 0.361161 0.860E-03 0.008531 0.213E-04 19713.7608
|
|
1302 -209.576260 0.132E-03 0.361174 0.859E-03 0.008531 0.212E-04 19722.1040
|
|
1303 -209.576257 0.132E-03 0.361159 0.858E-03 0.008531 0.212E-04 19731.6295
|
|
1304 -209.576261 0.132E-03 0.361176 0.858E-03 0.008531 0.212E-04 19739.5982
|
|
1308 -209.576254 0.132E-03 0.361132 0.856E-03 0.008530 0.212E-04 19740.9811
|
|
1311 -209.576252 0.131E-03 0.361112 0.855E-03 0.008530 0.211E-04 19750.7019
|
|
1312 -209.576247 0.131E-03 0.361083 0.855E-03 0.008529 0.211E-04 19766.4322
|
|
1319 -209.576258 0.131E-03 0.361123 0.850E-03 0.008532 0.210E-04 19778.5228
|
|
1329 -209.576260 0.130E-03 0.361124 0.845E-03 0.008533 0.209E-04 19801.2362
|
|
1337 -209.576252 0.129E-03 0.361056 0.842E-03 0.008532 0.208E-04 19831.4767
|
|
1346 -209.576264 0.129E-03 0.361129 0.839E-03 0.008534 0.208E-04 19882.2942
|
|
1350 -209.576258 0.129E-03 0.361087 0.837E-03 0.008533 0.207E-04 19885.5124
|
|
1354 -209.576258 0.129E-03 0.361081 0.837E-03 0.008533 0.207E-04 19895.4255
|
|
1359 -209.576260 0.128E-03 0.361096 0.835E-03 0.008533 0.207E-04 19907.7438
|
|
1362 -209.576256 0.128E-03 0.361074 0.835E-03 0.008532 0.206E-04 19912.7691
|
|
1363 -209.576254 0.128E-03 0.361058 0.834E-03 0.008532 0.206E-04 19928.1853
|
|
1366 -209.576247 0.128E-03 0.361009 0.833E-03 0.008531 0.206E-04 19945.3611
|
|
1373 -209.576242 0.128E-03 0.360976 0.832E-03 0.008530 0.206E-04 19969.0831
|
|
1378 -209.576246 0.128E-03 0.360997 0.830E-03 0.008531 0.205E-04 19995.4783
|
|
1379 -209.576240 0.128E-03 0.360957 0.830E-03 0.008530 0.205E-04 19998.3792
|
|
1393 -209.576238 0.127E-03 0.360943 0.826E-03 0.008530 0.204E-04 20060.8307
|
|
1399 -209.576230 0.127E-03 0.360894 0.825E-03 0.008528 0.204E-04 20070.7041
|
|
1400 -209.576232 0.127E-03 0.360911 0.824E-03 0.008529 0.204E-04 20078.9768
|
|
1406 -209.576239 0.127E-03 0.360946 0.824E-03 0.008530 0.204E-04 20092.2280
|
|
1407 -209.576240 0.127E-03 0.360952 0.824E-03 0.008530 0.204E-04 20096.0250
|
|
1408 -209.576237 0.127E-03 0.360934 0.823E-03 0.008530 0.204E-04 20101.2287
|
|
1411 -209.576235 0.126E-03 0.360929 0.822E-03 0.008529 0.203E-04 20113.9194
|
|
1418 -209.576233 0.126E-03 0.360913 0.819E-03 0.008529 0.203E-04 20130.1865
|
|
1419 -209.576231 0.126E-03 0.360909 0.819E-03 0.008528 0.203E-04 20132.1966
|
|
1428 -209.576225 0.125E-03 0.360904 0.813E-03 0.008526 0.201E-04 20161.2165
|
|
1440 -209.576224 0.124E-03 0.360877 0.809E-03 0.008527 0.200E-04 20201.8292
|
|
1445 -209.576219 0.124E-03 0.360842 0.809E-03 0.008526 0.200E-04 20212.6038
|
|
1446 -209.576223 0.124E-03 0.360862 0.808E-03 0.008527 0.200E-04 20217.2036
|
|
1448 -209.576225 0.124E-03 0.360879 0.808E-03 0.008527 0.200E-04 20221.7190
|
|
1450 -209.576222 0.124E-03 0.360853 0.807E-03 0.008527 0.200E-04 20237.3840
|
|
1452 -209.576217 0.124E-03 0.360825 0.807E-03 0.008526 0.200E-04 20238.5471
|
|
1457 -209.576231 0.124E-03 0.360912 0.807E-03 0.008528 0.200E-04 20252.9153
|
|
1460 -209.576231 0.124E-03 0.360906 0.806E-03 0.008528 0.199E-04 20281.8670
|
|
1470 -209.576233 0.124E-03 0.360907 0.803E-03 0.008529 0.199E-04 20297.4412
|
|
1479 -209.576228 0.123E-03 0.360888 0.800E-03 0.008528 0.198E-04 20325.7107
|
|
1492 -209.576227 0.123E-03 0.360882 0.796E-03 0.008528 0.197E-04 20363.2655
|
|
1495 -209.576235 0.122E-03 0.360937 0.796E-03 0.008529 0.197E-04 20384.5387
|
|
1499 -209.576232 0.122E-03 0.360911 0.794E-03 0.008529 0.196E-04 20386.0666
|
|
1501 -209.576232 0.122E-03 0.360922 0.793E-03 0.008529 0.196E-04 20396.3269
|
|
1504 -209.576237 0.122E-03 0.360948 0.793E-03 0.008529 0.196E-04 20404.3186
|
|
1507 -209.576246 0.122E-03 0.361003 0.792E-03 0.008531 0.196E-04 20416.1508
|
|
1509 -209.576246 0.122E-03 0.361008 0.791E-03 0.008531 0.196E-04 20431.9808
|
|
1517 -209.576235 0.121E-03 0.360937 0.789E-03 0.008529 0.195E-04 20434.0182
|
|
1520 -209.576230 0.121E-03 0.360901 0.789E-03 0.008528 0.195E-04 20439.2726
|
|
1522 -209.576231 0.121E-03 0.360903 0.788E-03 0.008529 0.195E-04 20444.5527
|
|
1525 -209.576228 0.121E-03 0.360884 0.787E-03 0.008528 0.195E-04 20457.7325
|
|
1526 -209.576228 0.121E-03 0.360878 0.787E-03 0.008528 0.195E-04 20461.2513
|
|
1531 -209.576219 0.121E-03 0.360827 0.787E-03 0.008527 0.194E-04 20491.2067
|
|
1545 -209.576206 0.120E-03 0.360769 0.780E-03 0.008524 0.193E-04 20527.7118
|
|
1552 -209.576208 0.120E-03 0.360789 0.779E-03 0.008524 0.192E-04 20545.3790
|
|
1553 -209.576209 0.120E-03 0.360791 0.779E-03 0.008524 0.192E-04 20549.2834
|
|
1556 -209.576202 0.120E-03 0.360756 0.778E-03 0.008523 0.192E-04 20562.4066
|
|
1558 -209.576205 0.120E-03 0.360779 0.777E-03 0.008523 0.192E-04 20570.3418
|
|
1566 -209.576193 0.119E-03 0.360702 0.774E-03 0.008521 0.191E-04 20580.0021
|
|
1571 -209.576183 0.119E-03 0.360641 0.773E-03 0.008520 0.191E-04 20588.4571
|
|
1572 -209.576181 0.119E-03 0.360629 0.772E-03 0.008520 0.191E-04 20604.2876
|
|
1576 -209.576179 0.119E-03 0.360610 0.771E-03 0.008519 0.190E-04 20608.9525
|
|
1581 -209.576181 0.118E-03 0.360626 0.770E-03 0.008519 0.190E-04 20621.7755
|
|
1584 -209.576179 0.118E-03 0.360612 0.769E-03 0.008519 0.190E-04 20624.0960
|
|
1594 -209.576193 0.118E-03 0.360705 0.767E-03 0.008521 0.189E-04 20650.2162
|
|
1611 -209.576189 0.117E-03 0.360682 0.764E-03 0.008521 0.189E-04 20686.7202
|
|
1615 -209.576186 0.117E-03 0.360666 0.763E-03 0.008520 0.188E-04 20712.5597
|
|
1620 -209.576192 0.117E-03 0.360703 0.761E-03 0.008521 0.188E-04 20724.9831
|
|
1623 -209.576187 0.117E-03 0.360677 0.760E-03 0.008520 0.187E-04 20740.9592
|
|
1626 -209.576185 0.117E-03 0.360662 0.758E-03 0.008520 0.187E-04 20743.5291
|
|
1627 -209.576183 0.117E-03 0.360651 0.758E-03 0.008520 0.187E-04 20745.4206
|
|
1630 -209.576191 0.116E-03 0.360694 0.757E-03 0.008521 0.187E-04 20754.0725
|
|
1632 -209.576186 0.116E-03 0.360656 0.757E-03 0.008520 0.187E-04 20760.6493
|
|
1633 -209.576185 0.116E-03 0.360648 0.756E-03 0.008520 0.187E-04 20766.8043
|
|
1636 -209.576184 0.116E-03 0.360647 0.755E-03 0.008520 0.187E-04 20769.2215
|
|
1643 -209.576188 0.116E-03 0.360669 0.752E-03 0.008521 0.186E-04 20788.8013
|
|
1652 -209.576179 0.115E-03 0.360608 0.750E-03 0.008519 0.185E-04 20818.0197
|
|
1668 -209.576164 0.115E-03 0.360504 0.745E-03 0.008517 0.184E-04 20848.6627
|
|
1677 -209.576170 0.115E-03 0.360538 0.745E-03 0.008518 0.184E-04 20883.1137
|
|
1680 -209.576168 0.115E-03 0.360518 0.745E-03 0.008518 0.184E-04 20885.6640
|
|
1685 -209.576167 0.114E-03 0.360514 0.744E-03 0.008518 0.184E-04 20889.5290
|
|
1690 -209.576171 0.114E-03 0.360538 0.742E-03 0.008518 0.183E-04 20907.3265
|
|
1692 -209.576175 0.114E-03 0.360561 0.742E-03 0.008519 0.184E-04 20928.9081
|
|
1698 -209.576179 0.114E-03 0.360602 0.742E-03 0.008519 0.183E-04 20932.1437
|
|
1705 -209.576177 0.114E-03 0.360587 0.740E-03 0.008519 0.183E-04 20954.1710
|
|
1715 -209.576178 0.113E-03 0.360604 0.738E-03 0.008519 0.182E-04 20974.2142
|
|
1718 -209.576184 0.114E-03 0.360641 0.738E-03 0.008520 0.182E-04 20981.7046
|
|
1727 -209.576191 0.113E-03 0.360695 0.735E-03 0.008521 0.182E-04 21013.3160
|
|
1735 -209.576192 0.113E-03 0.360713 0.733E-03 0.008521 0.181E-04 21029.7247
|
|
1741 -209.576182 0.113E-03 0.360643 0.732E-03 0.008519 0.181E-04 21057.6434
|
|
1750 -209.576172 0.112E-03 0.360578 0.730E-03 0.008518 0.180E-04 21069.1461
|
|
1751 -209.576171 0.112E-03 0.360574 0.730E-03 0.008518 0.180E-04 21071.1406
|
|
1759 -209.576185 0.112E-03 0.360653 0.729E-03 0.008520 0.180E-04 21084.0670
|
|
1760 -209.576185 0.112E-03 0.360651 0.729E-03 0.008520 0.180E-04 21089.2954
|
|
1762 -209.576188 0.112E-03 0.360665 0.728E-03 0.008521 0.180E-04 21096.4748
|
|
1769 -209.576175 0.112E-03 0.360584 0.726E-03 0.008519 0.180E-04 21117.5506
|
|
1774 -209.576190 0.112E-03 0.360683 0.730E-03 0.008521 0.181E-04 21137.0779
|
|
1779 -209.576193 0.112E-03 0.360700 0.729E-03 0.008522 0.180E-04 21145.5217
|
|
1792 -209.576205 0.112E-03 0.360791 0.726E-03 0.008523 0.179E-04 21183.3235
|
|
1797 -209.576213 0.112E-03 0.360840 0.726E-03 0.008524 0.179E-04 21191.7733
|
|
1806 -209.576207 0.111E-03 0.360798 0.723E-03 0.008524 0.179E-04 21222.0755
|
|
1813 -209.576218 0.111E-03 0.360881 0.723E-03 0.008525 0.178E-04 21229.5676
|
|
1814 -209.576215 0.111E-03 0.360863 0.722E-03 0.008525 0.178E-04 21235.7845
|
|
1822 -209.576185 0.111E-03 0.360676 0.720E-03 0.008520 0.178E-04 21247.6724
|
|
1823 -209.576183 0.111E-03 0.360661 0.719E-03 0.008519 0.178E-04 21252.5458
|
|
1825 -209.576184 0.111E-03 0.360670 0.719E-03 0.008520 0.178E-04 21255.9450
|
|
1826 -209.576184 0.111E-03 0.360671 0.718E-03 0.008520 0.178E-04 21259.3190
|
|
1835 -209.576180 0.110E-03 0.360652 0.717E-03 0.008519 0.177E-04 21279.9486
|
|
1846 -209.576185 0.110E-03 0.360683 0.714E-03 0.008519 0.176E-04 21300.8932
|
|
1848 -209.576188 0.110E-03 0.360704 0.713E-03 0.008520 0.176E-04 21313.0695
|
|
1864 -209.576183 0.109E-03 0.360665 0.711E-03 0.008519 0.176E-04 21343.1210
|
|
1867 -209.576186 0.109E-03 0.360691 0.710E-03 0.008520 0.175E-04 21352.3811
|
|
1875 -209.576184 0.109E-03 0.360671 0.709E-03 0.008519 0.175E-04 21368.3784
|
|
1876 -209.576181 0.109E-03 0.360656 0.709E-03 0.008519 0.175E-04 21374.6144
|
|
1879 -209.576181 0.109E-03 0.360655 0.708E-03 0.008519 0.175E-04 21383.8821
|
|
1881 -209.576185 0.109E-03 0.360678 0.708E-03 0.008519 0.175E-04 21391.8828
|
|
1882 -209.576182 0.109E-03 0.360663 0.708E-03 0.008519 0.175E-04 21474.3230
|
|
1942 -209.576196 0.107E-03 0.360757 0.697E-03 0.008521 0.172E-04 21479.2519
|
|
1944 -209.576197 0.107E-03 0.360765 0.696E-03 0.008521 0.172E-04 21480.9980
|
|
1945 -209.576205 0.107E-03 0.360815 0.698E-03 0.008522 0.173E-04 21482.3650
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
8.522290072830712E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 29.504978 GB ] [ VIRT MEM : 43.501637 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23078.572928 s ] [ CPU TIME: 2845721.970854 s ] <<<<< ..
|
|
|
|
* Number of generators 41942991
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 29.504978 GB ] [ VIRT MEM : 43.501637 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23079.497473 s ] [ CPU TIME: 2845722.895136 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942991
|
|
* pt2_n_tasks_max 638
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9276855233639392
|
|
|
|
Summary at N_det = 41943040
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -209.52171548
|
|
# PT2 -0.05448869 0.00010723
|
|
# rPT2 -0.05402825 0.00010632
|
|
#
|
|
# E+PT2 -209.57620417 0.00010723
|
|
# E+rPT2 -209.57574373 0.00010632
|
|
# ============ =============================
|
|
|
|
N_det = 41943040
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 5.225943437484452E-003
|
|
E = -209.521715483993
|
|
Variance = 0.360817435984348 +/- 6.962299170736036E-004
|
|
PT norm = 9.231625031829831E-002 +/- 9.327025829101709E-005
|
|
PT2 = -5.448868961232414E-002 +/- 1.072255749608201E-004
|
|
rPT2 = -5.402824523431130E-002 +/- 1.063194894314897E-004
|
|
E+PT2 = -209.576204173605 +/- 1.072255749608201E-004
|
|
E+rPT2 = -209.575743729227 +/- 1.063194894314897E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.071209 GB ] [ VIRT MEM : 43.505371 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23095.778116 s ] [ CPU TIME: 2847464.474842 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 = 161.275575866652
|
|
Ven = -810.306281457767
|
|
Vee = 230.133462968965
|
|
Vecp = 0.000000000000000E+000
|
|
T = 209.375527138157
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.071255 GB ] [ VIRT MEM : 43.505371 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23148.838209 s ] [ CPU TIME: 2854255.527064 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.071259 GB ] [ VIRT MEM : 43.505371 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23148.863283 s ] [ CPU TIME: 2854258.710047 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.071259 GB ] [ VIRT MEM : 43.505371 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23148.883080 s ] [ CPU TIME: 2854261.217771 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 31.071259 GB ] [ VIRT MEM : 43.505371 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23148.977750 s ] [ CPU TIME: 2854273.225467 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 1999221
|
|
* Number of unique beta determinants 1998190
|
|
|
|
.. >>>>> [ RES MEM : 43.583855 GB ] [ VIRT MEM : 61.052277 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24591.546948 s ] [ CPU TIME: 2993452.448925 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83886080
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 127.9939227029681
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -209.5217154840 0.005226 0.176E-02
|
|
1 -209.5317063484 0.004601 0.161E-03
|
|
2 -209.5318854260 0.004574 0.821E-05
|
|
3 -209.5319104092 0.004591 0.125E-05
|
|
4 -209.5319144299 0.004594 0.238E-06
|
|
5 -209.5319151864 0.004588 0.427E-07
|
|
6 -209.5319153275 0.004584 0.903E-08
|
|
7 -209.5319153569 0.004583 0.210E-08
|
|
8 -209.5319153636 0.004584 0.467E-09
|
|
9 -209.5319153651 0.004584 0.104E-09
|
|
10 -209.5319153655 0.004583 0.227E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 131.152534 GB ] [ VIRT MEM : 173.774708 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38085.636011 s ] [ CPU TIME: 4340202.840603 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 43.027477 GB ] [ VIRT MEM : 60.337189 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38092.699512 s ] [ CPU TIME: 4340209.876182 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -209.5319153654866
|
|
* S^2 of state 1 0.4583492844602210E-02
|
|
* Saved determinants 83886080
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 43.019016 GB ] [ VIRT MEM : 60.337189 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38506.810376 s ] [ CPU TIME: 4343555.484183 s ] <<<<< ..
|
|
|
|
* Number of generators 83885986
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 41.006027 GB ] [ VIRT MEM : 54.745258 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38536.528114 s ] [ CPU TIME: 4344553.381756 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885986
|
|
* pt2_n_tasks_max 638
|
|
* PT2 Energy denominator -209.5319153654866
|
|
|
|
.. >>>>> [ RES MEM : 53.677708 GB ] [ VIRT MEM : 68.214016 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38582.935923 s ] [ CPU TIME: 4348789.066933 s ] <<<<< ..
|
|
|
|
* Number of generators 83885986
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 53.677708 GB ] [ VIRT MEM : 68.214016 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38584.783947 s ] [ CPU TIME: 4348790.914462 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885986
|
|
* pt2_n_tasks_max 638
|
|
* Number of tasks 84734502
|
|
* Number of fragmented tasks 19519
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 45.83788325719536
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -209.579957 0.385E-02 0.330618 0.280E-01 0.007239 0.535E-03 2417.8345
|
|
4 -209.579897 0.258E-02 0.330268 0.188E-01 0.007227 0.359E-03 3008.0634
|
|
5 -209.579928 0.195E-02 0.330456 0.142E-01 0.007230 0.272E-03 3540.9078
|
|
6 -209.579490 0.164E-02 0.327450 0.119E-01 0.007167 0.229E-03 4111.3796
|
|
7 -209.579536 0.137E-02 0.326939 0.997E-02 0.007188 0.193E-03 4587.8553
|
|
8 -209.580152 0.135E-02 0.330559 0.939E-02 0.007293 0.198E-03 5155.6662
|
|
9 -209.579658 0.129E-02 0.327411 0.886E-02 0.007214 0.192E-03 5726.6751
|
|
10 -209.579998 0.120E-02 0.328915 0.805E-02 0.007280 0.184E-03 5787.8262
|
|
11 -209.579782 0.110E-02 0.327967 0.732E-02 0.007237 0.172E-03 5867.4583
|
|
12 -209.579911 0.101E-02 0.329139 0.678E-02 0.007249 0.157E-03 6294.2516
|
|
13 -209.580147 0.962E-03 0.330013 0.629E-02 0.007299 0.153E-03 6473.6702
|
|
14 -209.580586 0.995E-03 0.332415 0.630E-02 0.007375 0.161E-03 6867.3882
|
|
15 -209.579936 0.114E-02 0.328196 0.727E-02 0.007274 0.182E-03 7223.8975
|
|
16 -209.579419 0.119E-02 0.324723 0.766E-02 0.007196 0.188E-03 7268.4626
|
|
17 -209.579472 0.111E-02 0.325310 0.721E-02 0.007201 0.176E-03 7371.9700
|
|
18 -209.580075 0.121E-02 0.328957 0.773E-02 0.007302 0.195E-03 7645.9498
|
|
19 -209.580080 0.115E-02 0.328702 0.731E-02 0.007311 0.185E-03 8088.6630
|
|
20 -209.579925 0.110E-02 0.327976 0.697E-02 0.007283 0.177E-03 8501.0604
|
|
21 -209.579694 0.107E-02 0.326251 0.685E-02 0.007251 0.172E-03 8560.6172
|
|
22 -209.579566 0.103E-02 0.325766 0.654E-02 0.007224 0.166E-03 8761.8217
|
|
23 -209.579358 0.100E-02 0.324059 0.648E-02 0.007198 0.161E-03 8949.0518
|
|
24 -209.579293 0.964E-03 0.323388 0.624E-02 0.007193 0.154E-03 9185.4969
|
|
25 -209.579216 0.927E-03 0.323149 0.599E-02 0.007176 0.148E-03 9253.0355
|
|
26 -209.579196 0.890E-03 0.322823 0.576E-02 0.007179 0.143E-03 9357.8787
|
|
27 -209.579141 0.858E-03 0.322539 0.555E-02 0.007169 0.137E-03 9721.6450
|
|
28 -209.578962 0.846E-03 0.321442 0.546E-02 0.007141 0.135E-03 10124.9208
|
|
29 -209.578901 0.819E-03 0.320534 0.535E-02 0.007144 0.131E-03 10467.5964
|
|
30 -209.578775 0.801E-03 0.319427 0.528E-02 0.007129 0.127E-03 10805.8666
|
|
31 -209.578518 0.817E-03 0.317546 0.545E-02 0.007093 0.128E-03 10865.8493
|
|
32 -209.578588 0.794E-03 0.318483 0.536E-02 0.007095 0.124E-03 11252.7758
|
|
33 -209.578568 0.770E-03 0.318380 0.519E-02 0.007090 0.120E-03 11296.6855
|
|
34 -209.578405 0.765E-03 0.317348 0.515E-02 0.007064 0.120E-03 11702.2090
|
|
35 -209.578424 0.743E-03 0.317437 0.500E-02 0.007068 0.116E-03 11864.4184
|
|
36 -209.578586 0.740E-03 0.318664 0.501E-02 0.007088 0.115E-03 11953.7792
|
|
37 -209.578650 0.723E-03 0.318900 0.488E-02 0.007103 0.113E-03 12033.7475
|
|
38 -209.578752 0.711E-03 0.319890 0.485E-02 0.007112 0.110E-03 12051.5318
|
|
39 -209.578843 0.698E-03 0.320921 0.484E-02 0.007118 0.107E-03 12253.5660
|
|
40 -209.578656 0.706E-03 0.319659 0.488E-02 0.007089 0.109E-03 12392.7218
|
|
41 -209.578801 0.703E-03 0.320758 0.489E-02 0.007109 0.108E-03 12675.5858
|
|
42 -209.578852 0.688E-03 0.321088 0.478E-02 0.007116 0.106E-03 12975.5897
|
|
43 -209.578988 0.686E-03 0.321815 0.472E-02 0.007141 0.106E-03 13333.2785
|
|
44 -209.578878 0.679E-03 0.321051 0.467E-02 0.007125 0.105E-03 13356.1724
|
|
45 -209.578882 0.663E-03 0.321250 0.457E-02 0.007122 0.103E-03 13572.4515
|
|
46 -209.578907 0.649E-03 0.321382 0.447E-02 0.007126 0.100E-03 13587.8613
|
|
47 -209.578948 0.636E-03 0.321736 0.440E-02 0.007131 0.982E-04 13955.0908
|
|
48 -209.578683 0.677E-03 0.319847 0.470E-02 0.007092 0.104E-03 14002.6275
|
|
49 -209.578676 0.663E-03 0.319832 0.461E-02 0.007090 0.102E-03 14167.2573
|
|
50 -209.578510 0.672E-03 0.318759 0.465E-02 0.007064 0.103E-03 14400.7626
|
|
51 -209.578679 0.680E-03 0.319710 0.465E-02 0.007093 0.105E-03 14477.7758
|
|
52 -209.578627 0.668E-03 0.319427 0.457E-02 0.007084 0.104E-03 14634.8551
|
|
53 -209.578524 0.664E-03 0.318867 0.452E-02 0.007066 0.103E-03 14646.2544
|
|
54 -209.578764 0.695E-03 0.320368 0.468E-02 0.007105 0.109E-03 14879.2506
|
|
55 -209.578829 0.685E-03 0.320833 0.462E-02 0.007114 0.107E-03 14933.7992
|
|
56 -209.578596 0.712E-03 0.319196 0.483E-02 0.007079 0.111E-03 14988.9770
|
|
57 -209.578736 0.713E-03 0.320115 0.483E-02 0.007101 0.111E-03 14996.4251
|
|
58 -209.578631 0.709E-03 0.319433 0.479E-02 0.007084 0.110E-03 15170.3118
|
|
59 -209.578598 0.697E-03 0.319212 0.471E-02 0.007079 0.108E-03 15281.1794
|
|
60 -209.578552 0.687E-03 0.318965 0.464E-02 0.007070 0.107E-03 15289.6922
|
|
61 -209.578453 0.683E-03 0.318310 0.461E-02 0.007055 0.106E-03 15366.7158
|
|
62 -209.578416 0.672E-03 0.318024 0.454E-02 0.007050 0.105E-03 15438.9783
|
|
63 -209.578367 0.663E-03 0.317670 0.449E-02 0.007043 0.103E-03 15656.6785
|
|
64 -209.578301 0.656E-03 0.317217 0.444E-02 0.007033 0.102E-03 15689.6797
|
|
65 -209.578321 0.646E-03 0.317254 0.437E-02 0.007038 0.101E-03 15742.9708
|
|
66 -209.578349 0.637E-03 0.317505 0.431E-02 0.007041 0.991E-04 15777.0458
|
|
67 -209.578243 0.636E-03 0.316794 0.431E-02 0.007025 0.990E-04 15786.8451
|
|
68 -209.578135 0.636E-03 0.316045 0.431E-02 0.007009 0.988E-04 15999.2841
|
|
69 -209.578126 0.627E-03 0.315964 0.425E-02 0.007008 0.974E-04 16048.6781
|
|
70 -209.578116 0.618E-03 0.315915 0.418E-02 0.007006 0.960E-04 16107.8858
|
|
71 -209.578243 0.621E-03 0.316838 0.422E-02 0.007024 0.962E-04 16232.6061
|
|
72 -209.578293 0.614E-03 0.317107 0.417E-02 0.007033 0.952E-04 16273.4877
|
|
73 -209.578268 0.606E-03 0.316973 0.411E-02 0.007028 0.940E-04 16349.7415
|
|
74 -209.578269 0.598E-03 0.316971 0.405E-02 0.007028 0.927E-04 16604.5244
|
|
75 -209.578202 0.594E-03 0.316603 0.402E-02 0.007017 0.922E-04 16621.4330
|
|
76 -209.578172 0.587E-03 0.316456 0.397E-02 0.007011 0.912E-04 16670.0516
|
|
77 -209.578219 0.581E-03 0.316834 0.393E-02 0.007017 0.902E-04 16819.8507
|
|
78 -209.578307 0.580E-03 0.317387 0.392E-02 0.007031 0.902E-04 16875.0740
|
|
79 -209.578244 0.576E-03 0.317006 0.389E-02 0.007021 0.896E-04 16905.5229
|
|
80 -209.578318 0.574E-03 0.317447 0.387E-02 0.007034 0.894E-04 17124.3787
|
|
82 -209.578428 0.565E-03 0.318239 0.381E-02 0.007049 0.879E-04 17247.1011
|
|
83 -209.578395 0.560E-03 0.318022 0.378E-02 0.007045 0.869E-04 17388.2779
|
|
84 -209.578430 0.554E-03 0.318330 0.375E-02 0.007048 0.860E-04 17412.4934
|
|
85 -209.578432 0.547E-03 0.318378 0.370E-02 0.007047 0.849E-04 17499.9545
|
|
86 -209.578386 0.543E-03 0.318019 0.368E-02 0.007041 0.841E-04 17576.6009
|
|
87 -209.578380 0.537E-03 0.317947 0.364E-02 0.007041 0.832E-04 17685.7764
|
|
88 -209.578351 0.531E-03 0.317716 0.360E-02 0.007037 0.823E-04 17760.9661
|
|
89 -209.578293 0.529E-03 0.317285 0.359E-02 0.007029 0.818E-04 17798.5123
|
|
91 -209.578187 0.522E-03 0.316511 0.355E-02 0.007014 0.807E-04 17999.2384
|
|
92 -209.578128 0.520E-03 0.316062 0.354E-02 0.007006 0.802E-04 18079.9529
|
|
93 -209.578076 0.517E-03 0.315732 0.352E-02 0.006998 0.797E-04 18140.9482
|
|
94 -209.578120 0.513E-03 0.316005 0.349E-02 0.007006 0.792E-04 18194.3330
|
|
95 -209.578124 0.508E-03 0.315944 0.345E-02 0.007008 0.784E-04 18221.7105
|
|
96 -209.578084 0.504E-03 0.315697 0.342E-02 0.007001 0.779E-04 18345.8677
|
|
97 -209.578013 0.504E-03 0.315278 0.341E-02 0.006989 0.780E-04 18379.7239
|
|
98 -209.578037 0.499E-03 0.315473 0.339E-02 0.006992 0.772E-04 18456.9170
|
|
99 -209.578013 0.495E-03 0.315348 0.335E-02 0.006988 0.766E-04 18461.8387
|
|
100 -209.578035 0.490E-03 0.315512 0.332E-02 0.006991 0.759E-04 18529.5363
|
|
101 -209.578021 0.486E-03 0.315359 0.329E-02 0.006990 0.752E-04 18622.9805
|
|
102 -209.578024 0.481E-03 0.315429 0.326E-02 0.006989 0.744E-04 18648.5700
|
|
103 -209.578050 0.477E-03 0.315574 0.323E-02 0.006994 0.739E-04 18737.2677
|
|
104 -209.578037 0.473E-03 0.315484 0.320E-02 0.006993 0.732E-04 18835.7144
|
|
105 -209.578021 0.468E-03 0.315318 0.318E-02 0.006991 0.725E-04 18899.5071
|
|
106 -209.578003 0.464E-03 0.315202 0.315E-02 0.006988 0.719E-04 18958.6540
|
|
107 -209.577986 0.460E-03 0.315087 0.312E-02 0.006985 0.712E-04 19003.7066
|
|
108 -209.577920 0.461E-03 0.314653 0.312E-02 0.006975 0.713E-04 19023.9970
|
|
109 -209.577980 0.460E-03 0.315009 0.312E-02 0.006986 0.714E-04 19126.5670
|
|
110 -209.577885 0.465E-03 0.314362 0.315E-02 0.006971 0.721E-04 19214.7847
|
|
111 -209.577875 0.461E-03 0.314319 0.312E-02 0.006969 0.715E-04 19293.4566
|
|
112 -209.577891 0.457E-03 0.314425 0.309E-02 0.006972 0.709E-04 19338.3006
|
|
113 -209.578018 0.471E-03 0.315234 0.317E-02 0.006993 0.733E-04 19406.2764
|
|
114 -209.577963 0.470E-03 0.314858 0.316E-02 0.006984 0.732E-04 19501.9610
|
|
117 -209.577860 0.462E-03 0.314231 0.311E-02 0.006967 0.721E-04 19565.2412
|
|
118 -209.577806 0.462E-03 0.313830 0.311E-02 0.006960 0.719E-04 19606.7658
|
|
119 -209.577810 0.458E-03 0.313838 0.308E-02 0.006961 0.713E-04 19660.6134
|
|
120 -209.577798 0.454E-03 0.313719 0.306E-02 0.006960 0.707E-04 19713.1529
|
|
121 -209.577752 0.453E-03 0.313430 0.304E-02 0.006953 0.705E-04 19727.3370
|
|
122 -209.577707 0.451E-03 0.313153 0.303E-02 0.006946 0.704E-04 19737.3701
|
|
123 -209.577726 0.448E-03 0.313225 0.301E-02 0.006949 0.699E-04 19840.1072
|
|
124 -209.577716 0.444E-03 0.313161 0.298E-02 0.006948 0.694E-04 19940.8889
|
|
125 -209.577732 0.441E-03 0.313242 0.296E-02 0.006951 0.689E-04 20026.1247
|
|
126 -209.577753 0.438E-03 0.313358 0.294E-02 0.006955 0.684E-04 20071.7155
|
|
127 -209.577729 0.435E-03 0.313187 0.292E-02 0.006951 0.680E-04 20130.5539
|
|
128 -209.577764 0.433E-03 0.313493 0.292E-02 0.006955 0.676E-04 20209.8146
|
|
129 -209.577759 0.430E-03 0.313474 0.289E-02 0.006954 0.671E-04 20230.3515
|
|
130 -209.577764 0.427E-03 0.313517 0.287E-02 0.006954 0.666E-04 20238.9320
|
|
131 -209.577719 0.426E-03 0.313269 0.286E-02 0.006946 0.666E-04 20275.4068
|
|
132 -209.577675 0.425E-03 0.312990 0.285E-02 0.006939 0.664E-04 20345.7326
|
|
134 -209.577765 0.432E-03 0.313581 0.290E-02 0.006953 0.675E-04 20401.5715
|
|
135 -209.577744 0.430E-03 0.313482 0.288E-02 0.006949 0.671E-04 20403.5208
|
|
136 -209.577676 0.432E-03 0.313040 0.289E-02 0.006938 0.674E-04 20543.8456
|
|
137 -209.577632 0.431E-03 0.312704 0.289E-02 0.006932 0.672E-04 20583.7920
|
|
138 -209.577628 0.428E-03 0.312661 0.287E-02 0.006932 0.667E-04 20605.9656
|
|
139 -209.577579 0.428E-03 0.312351 0.286E-02 0.006924 0.667E-04 20668.6844
|
|
140 -209.577627 0.427E-03 0.312702 0.287E-02 0.006931 0.666E-04 20671.0617
|
|
141 -209.577631 0.424E-03 0.312778 0.285E-02 0.006931 0.662E-04 20747.9843
|
|
142 -209.577636 0.421E-03 0.312891 0.283E-02 0.006929 0.657E-04 20802.0114
|
|
143 -209.577662 0.419E-03 0.313058 0.281E-02 0.006934 0.654E-04 20888.4676
|
|
144 -209.577705 0.419E-03 0.313349 0.281E-02 0.006940 0.653E-04 20910.2757
|
|
145 -209.577735 0.417E-03 0.313546 0.280E-02 0.006945 0.650E-04 20923.2080
|
|
146 -209.577710 0.415E-03 0.313385 0.278E-02 0.006940 0.647E-04 20930.9970
|
|
147 -209.577782 0.418E-03 0.313826 0.280E-02 0.006952 0.653E-04 21043.2816
|
|
148 -209.577756 0.416E-03 0.313660 0.278E-02 0.006948 0.650E-04 21111.6744
|
|
149 -209.577828 0.420E-03 0.314139 0.281E-02 0.006960 0.656E-04 21136.4737
|
|
151 -209.577828 0.415E-03 0.314222 0.278E-02 0.006958 0.648E-04 21220.1549
|
|
152 -209.577786 0.414E-03 0.313959 0.277E-02 0.006951 0.647E-04 21263.7284
|
|
153 -209.577757 0.412E-03 0.313778 0.276E-02 0.006946 0.645E-04 21340.6701
|
|
154 -209.577769 0.410E-03 0.313842 0.274E-02 0.006949 0.641E-04 21434.8792
|
|
155 -209.577756 0.407E-03 0.313768 0.273E-02 0.006947 0.637E-04 21473.2727
|
|
156 -209.577775 0.405E-03 0.313926 0.271E-02 0.006949 0.633E-04 21555.3436
|
|
157 -209.577744 0.403E-03 0.313681 0.270E-02 0.006945 0.630E-04 21596.6333
|
|
158 -209.577679 0.406E-03 0.313226 0.272E-02 0.006935 0.634E-04 21651.6359
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
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|
|
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|
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|
|
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|
|
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|
|
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|
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|
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|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
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|
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|
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|
|
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|
|
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|
|
1449 -209.577953 0.135E-03 0.315287 0.903E-03 0.006974 0.209E-04 42364.1634
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
1481 -209.577917 0.133E-03 0.315026 0.890E-03 0.006969 0.206E-04 42588.6643
|
|
1484 -209.577904 0.133E-03 0.314952 0.889E-03 0.006967 0.206E-04 42604.7086
|
|
1487 -209.577897 0.132E-03 0.314912 0.888E-03 0.006966 0.206E-04 42617.4529
|
|
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|
|
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|
|
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|
|
1500 -209.577909 0.132E-03 0.314976 0.887E-03 0.006968 0.206E-04 42704.7897
|
|
1503 -209.577904 0.132E-03 0.314938 0.886E-03 0.006967 0.206E-04 42721.6002
|
|
1506 -209.577898 0.132E-03 0.314898 0.885E-03 0.006966 0.205E-04 42750.7373
|
|
1507 -209.577904 0.132E-03 0.314938 0.885E-03 0.006967 0.205E-04 42758.1063
|
|
1510 -209.577906 0.132E-03 0.314950 0.884E-03 0.006968 0.205E-04 42788.0448
|
|
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|
|
1522 -209.577897 0.131E-03 0.314883 0.879E-03 0.006966 0.204E-04 42819.6921
|
|
1523 -209.577899 0.131E-03 0.314897 0.878E-03 0.006967 0.204E-04 42823.0181
|
|
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|
|
1528 -209.577896 0.131E-03 0.314878 0.876E-03 0.006966 0.203E-04 42876.5780
|
|
1531 -209.577890 0.130E-03 0.314841 0.874E-03 0.006965 0.203E-04 42931.5506
|
|
1535 -209.577890 0.130E-03 0.314840 0.873E-03 0.006965 0.202E-04 42939.0928
|
|
1544 -209.577893 0.130E-03 0.314862 0.870E-03 0.006965 0.202E-04 42994.2018
|
|
1546 -209.577893 0.130E-03 0.314859 0.870E-03 0.006965 0.202E-04 43002.6576
|
|
1549 -209.577892 0.129E-03 0.314860 0.868E-03 0.006965 0.201E-04 43023.9006
|
|
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|
|
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|
|
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|
|
1566 -209.577888 0.129E-03 0.314835 0.864E-03 0.006965 0.200E-04 43132.5703
|
|
1571 -209.577879 0.129E-03 0.314773 0.862E-03 0.006963 0.200E-04 43135.8073
|
|
1574 -209.577877 0.129E-03 0.314758 0.862E-03 0.006963 0.200E-04 43151.6422
|
|
1579 -209.577880 0.128E-03 0.314785 0.859E-03 0.006963 0.199E-04 43188.7487
|
|
1584 -209.577874 0.128E-03 0.314749 0.856E-03 0.006962 0.199E-04 43201.7725
|
|
1593 -209.577864 0.127E-03 0.314665 0.853E-03 0.006961 0.198E-04 43265.6833
|
|
1597 -209.577860 0.127E-03 0.314633 0.852E-03 0.006961 0.197E-04 43290.7357
|
|
1609 -209.577861 0.127E-03 0.314635 0.849E-03 0.006961 0.197E-04 43331.5766
|
|
1612 -209.577868 0.127E-03 0.314672 0.849E-03 0.006962 0.197E-04 43358.2018
|
|
1613 -209.577868 0.127E-03 0.314669 0.849E-03 0.006962 0.197E-04 43369.3706
|
|
1618 -209.577864 0.126E-03 0.314647 0.846E-03 0.006962 0.196E-04 43389.9196
|
|
1620 -209.577861 0.126E-03 0.314629 0.845E-03 0.006961 0.196E-04 43405.9555
|
|
1621 -209.577859 0.126E-03 0.314620 0.845E-03 0.006961 0.196E-04 43426.8627
|
|
1626 -209.577858 0.126E-03 0.314617 0.844E-03 0.006961 0.196E-04 43451.5572
|
|
1628 -209.577860 0.126E-03 0.314631 0.843E-03 0.006961 0.195E-04 43466.7545
|
|
1630 -209.577860 0.126E-03 0.314643 0.842E-03 0.006961 0.195E-04 43480.6467
|
|
1633 -209.577858 0.126E-03 0.314627 0.841E-03 0.006960 0.195E-04 43517.3406
|
|
1637 -209.577856 0.125E-03 0.314623 0.840E-03 0.006960 0.195E-04 43523.1313
|
|
1647 -209.577842 0.125E-03 0.314533 0.836E-03 0.006958 0.194E-04 43577.5730
|
|
1648 -209.577843 0.125E-03 0.314543 0.835E-03 0.006958 0.194E-04 43588.9742
|
|
1649 -209.577845 0.125E-03 0.314551 0.835E-03 0.006958 0.193E-04 43594.1419
|
|
1652 -209.577846 0.124E-03 0.314558 0.834E-03 0.006958 0.193E-04 43646.8929
|
|
1663 -209.577841 0.124E-03 0.314539 0.830E-03 0.006957 0.192E-04 43658.9180
|
|
1664 -209.577842 0.124E-03 0.314543 0.829E-03 0.006957 0.192E-04 43665.6176
|
|
1669 -209.577850 0.123E-03 0.314600 0.827E-03 0.006959 0.192E-04 43683.4911
|
|
1672 -209.577843 0.123E-03 0.314556 0.826E-03 0.006957 0.191E-04 43702.0108
|
|
1675 -209.577845 0.123E-03 0.314572 0.825E-03 0.006958 0.191E-04 43707.0641
|
|
1681 -209.577856 0.123E-03 0.314657 0.824E-03 0.006959 0.191E-04 43731.3400
|
|
1684 -209.577856 0.123E-03 0.314659 0.823E-03 0.006959 0.191E-04 43751.2619
|
|
1687 -209.577858 0.123E-03 0.314679 0.822E-03 0.006959 0.190E-04 43784.0715
|
|
1688 -209.577862 0.123E-03 0.314708 0.822E-03 0.006960 0.190E-04 43790.7687
|
|
1691 -209.577873 0.123E-03 0.314777 0.822E-03 0.006962 0.190E-04 43809.3217
|
|
1695 -209.577871 0.123E-03 0.314762 0.822E-03 0.006961 0.190E-04 43854.2045
|
|
1707 -209.577876 0.122E-03 0.314799 0.819E-03 0.006962 0.190E-04 43900.6762
|
|
1710 -209.577872 0.122E-03 0.314770 0.818E-03 0.006962 0.189E-04 43931.7472
|
|
1720 -209.577860 0.122E-03 0.314688 0.815E-03 0.006960 0.189E-04 44000.6796
|
|
1725 -209.577847 0.121E-03 0.314594 0.814E-03 0.006958 0.189E-04 44014.5672
|
|
1727 -209.577850 0.121E-03 0.314610 0.814E-03 0.006958 0.188E-04 44031.3326
|
|
1733 -209.577843 0.121E-03 0.314573 0.812E-03 0.006957 0.188E-04 44055.4943
|
|
1737 -209.577844 0.121E-03 0.314578 0.811E-03 0.006957 0.188E-04 44069.1278
|
|
1742 -209.577836 0.121E-03 0.314522 0.810E-03 0.006956 0.188E-04 44107.0802
|
|
1744 -209.577841 0.121E-03 0.314548 0.809E-03 0.006957 0.188E-04 44136.4230
|
|
1748 -209.577847 0.121E-03 0.314587 0.808E-03 0.006958 0.187E-04 44137.8811
|
|
1754 -209.577846 0.120E-03 0.314580 0.807E-03 0.006958 0.187E-04 44181.0523
|
|
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|
|
1766 -209.577864 0.121E-03 0.314685 0.808E-03 0.006961 0.187E-04 44232.0007
|
|
1770 -209.577869 0.120E-03 0.314711 0.806E-03 0.006962 0.187E-04 44259.3026
|
|
1782 -209.577859 0.120E-03 0.314642 0.803E-03 0.006961 0.186E-04 44327.1670
|
|
1784 -209.577861 0.120E-03 0.314660 0.802E-03 0.006961 0.186E-04 44354.1485
|
|
1787 -209.577860 0.120E-03 0.314653 0.802E-03 0.006961 0.186E-04 44366.4945
|
|
1791 -209.577860 0.119E-03 0.314644 0.800E-03 0.006961 0.186E-04 44385.8981
|
|
1795 -209.577857 0.119E-03 0.314626 0.799E-03 0.006960 0.185E-04 44399.5348
|
|
1799 -209.577857 0.119E-03 0.314623 0.798E-03 0.006960 0.185E-04 44443.4488
|
|
1806 -209.577869 0.119E-03 0.314694 0.796E-03 0.006962 0.185E-04 44485.9256
|
|
1813 -209.577867 0.119E-03 0.314687 0.794E-03 0.006962 0.184E-04 44509.3199
|
|
1814 -209.577867 0.118E-03 0.314689 0.793E-03 0.006962 0.184E-04 44523.3027
|
|
1823 -209.577869 0.119E-03 0.314704 0.793E-03 0.006962 0.184E-04 44563.5528
|
|
1826 -209.577871 0.118E-03 0.314711 0.793E-03 0.006962 0.184E-04 44602.8836
|
|
1843 -209.577854 0.118E-03 0.314600 0.788E-03 0.006960 0.183E-04 44671.6540
|
|
1848 -209.577867 0.118E-03 0.314689 0.787E-03 0.006962 0.183E-04 44708.4477
|
|
1855 -209.577870 0.118E-03 0.314701 0.787E-03 0.006963 0.183E-04 44727.9912
|
|
1865 -209.577876 0.117E-03 0.314729 0.786E-03 0.006964 0.183E-04 44765.1080
|
|
1866 -209.577876 0.117E-03 0.314735 0.785E-03 0.006964 0.183E-04 44772.3599
|
|
1871 -209.577869 0.117E-03 0.314683 0.784E-03 0.006963 0.183E-04 44796.7441
|
|
1875 -209.577885 0.117E-03 0.314784 0.785E-03 0.006965 0.183E-04 44809.9852
|
|
1879 -209.577884 0.117E-03 0.314774 0.783E-03 0.006965 0.182E-04 44839.2772
|
|
1882 -209.577885 0.117E-03 0.314783 0.783E-03 0.006965 0.182E-04 44855.4769
|
|
1891 -209.577878 0.117E-03 0.314733 0.780E-03 0.006964 0.182E-04 44915.7065
|
|
1897 -209.577878 0.116E-03 0.314744 0.778E-03 0.006964 0.181E-04 44921.0139
|
|
1899 -209.577882 0.116E-03 0.314768 0.778E-03 0.006965 0.181E-04 44928.9332
|
|
1910 -209.577871 0.116E-03 0.314685 0.777E-03 0.006963 0.181E-04 44984.5759
|
|
1912 -209.577872 0.116E-03 0.314692 0.776E-03 0.006963 0.181E-04 45018.6284
|
|
1919 -209.577873 0.116E-03 0.314687 0.774E-03 0.006964 0.180E-04 45023.2841
|
|
1922 -209.577870 0.116E-03 0.314669 0.774E-03 0.006963 0.180E-04 45079.0135
|
|
1934 -209.577867 0.116E-03 0.314649 0.772E-03 0.006963 0.180E-04 45086.4950
|
|
1936 -209.577870 0.116E-03 0.314666 0.772E-03 0.006963 0.180E-04 45098.8411
|
|
1943 -209.577864 0.115E-03 0.314621 0.770E-03 0.006962 0.180E-04 45122.8956
|
|
1946 -209.577864 0.115E-03 0.314629 0.769E-03 0.006962 0.179E-04 45135.7579
|
|
1951 -209.577865 0.115E-03 0.314624 0.768E-03 0.006963 0.179E-04 45156.9186
|
|
1954 -209.577868 0.115E-03 0.314645 0.768E-03 0.006963 0.179E-04 45167.1890
|
|
1958 -209.577878 0.115E-03 0.314706 0.767E-03 0.006965 0.179E-04 45198.1645
|
|
1972 -209.577871 0.114E-03 0.314658 0.764E-03 0.006964 0.178E-04 45246.3869
|
|
1973 -209.577874 0.114E-03 0.314675 0.764E-03 0.006964 0.178E-04 45252.5132
|
|
1974 -209.577872 0.114E-03 0.314665 0.764E-03 0.006964 0.178E-04 45257.2454
|
|
1988 -209.577869 0.114E-03 0.314643 0.759E-03 0.006963 0.177E-04 45316.2076
|
|
1995 -209.577878 0.113E-03 0.314709 0.757E-03 0.006965 0.177E-04 45335.4972
|
|
1998 -209.577881 0.113E-03 0.314727 0.756E-03 0.006965 0.176E-04 45346.3924
|
|
2000 -209.577885 0.113E-03 0.314746 0.756E-03 0.006966 0.176E-04 45361.4459
|
|
2004 -209.577887 0.113E-03 0.314760 0.755E-03 0.006966 0.176E-04 45363.5185
|
|
2011 -209.577877 0.113E-03 0.314688 0.754E-03 0.006965 0.176E-04 45406.1400
|
|
2015 -209.577872 0.113E-03 0.314649 0.753E-03 0.006965 0.176E-04 45432.9948
|
|
2026 -209.577878 0.112E-03 0.314703 0.751E-03 0.006965 0.175E-04 45458.3000
|
|
2028 -209.577878 0.112E-03 0.314703 0.750E-03 0.006965 0.175E-04 45460.1091
|
|
2033 -209.577879 0.112E-03 0.314719 0.749E-03 0.006965 0.175E-04 45490.5891
|
|
2037 -209.577877 0.112E-03 0.314699 0.748E-03 0.006965 0.174E-04 45496.7076
|
|
2045 -209.577867 0.112E-03 0.314629 0.747E-03 0.006963 0.174E-04 45531.0741
|
|
2052 -209.577862 0.112E-03 0.314595 0.746E-03 0.006963 0.174E-04 45562.5193
|
|
2054 -209.577862 0.112E-03 0.314584 0.746E-03 0.006963 0.174E-04 45609.0465
|
|
2071 -209.577858 0.111E-03 0.314534 0.742E-03 0.006963 0.173E-04 45643.5199
|
|
2077 -209.577851 0.111E-03 0.314495 0.740E-03 0.006962 0.173E-04 45666.8866
|
|
2079 -209.577848 0.111E-03 0.314471 0.740E-03 0.006961 0.173E-04 45671.5083
|
|
2081 -209.577851 0.111E-03 0.314484 0.739E-03 0.006962 0.173E-04 45679.2650
|
|
2084 -209.577855 0.111E-03 0.314505 0.739E-03 0.006962 0.173E-04 45718.6727
|
|
2094 -209.577860 0.111E-03 0.314531 0.738E-03 0.006963 0.172E-04 45735.3318
|
|
2096 -209.577862 0.111E-03 0.314544 0.738E-03 0.006964 0.172E-04 45744.9707
|
|
2101 -209.577859 0.110E-03 0.314528 0.736E-03 0.006963 0.172E-04 45785.0096
|
|
2108 -209.577864 0.110E-03 0.314566 0.736E-03 0.006964 0.172E-04 45788.6059
|
|
2115 -209.577863 0.110E-03 0.314558 0.734E-03 0.006964 0.171E-04 45820.6862
|
|
2117 -209.577866 0.110E-03 0.314575 0.734E-03 0.006964 0.171E-04 45827.5577
|
|
2124 -209.577871 0.110E-03 0.314621 0.733E-03 0.006965 0.171E-04 45863.3022
|
|
2132 -209.577865 0.110E-03 0.314583 0.732E-03 0.006964 0.171E-04 45888.1736
|
|
2136 -209.577869 0.109E-03 0.314607 0.731E-03 0.006964 0.170E-04 45907.2814
|
|
2142 -209.577860 0.109E-03 0.314549 0.730E-03 0.006963 0.170E-04 45935.6107
|
|
2151 -209.577865 0.109E-03 0.314571 0.729E-03 0.006964 0.170E-04 45972.3865
|
|
2157 -209.577881 0.109E-03 0.314679 0.728E-03 0.006966 0.170E-04 45997.9587
|
|
2160 -209.577876 0.109E-03 0.314640 0.728E-03 0.006966 0.170E-04 46032.2328
|
|
2170 -209.577899 0.109E-03 0.314794 0.726E-03 0.006969 0.169E-04 46038.1591
|
|
2175 -209.577905 0.109E-03 0.314828 0.725E-03 0.006970 0.169E-04 46062.7084
|
|
2177 -209.577905 0.108E-03 0.314819 0.724E-03 0.006971 0.169E-04 46069.1991
|
|
2182 -209.577908 0.108E-03 0.314846 0.723E-03 0.006971 0.169E-04 46109.9669
|
|
2187 -209.577904 0.108E-03 0.314810 0.723E-03 0.006970 0.169E-04 46136.3321
|
|
2195 -209.577896 0.108E-03 0.314757 0.722E-03 0.006969 0.168E-04 46144.5565
|
|
2198 -209.577894 0.108E-03 0.314746 0.721E-03 0.006969 0.168E-04 46159.1376
|
|
2208 -209.577900 0.108E-03 0.314775 0.719E-03 0.006970 0.168E-04 46194.8844
|
|
2215 -209.577893 0.107E-03 0.314727 0.718E-03 0.006969 0.168E-04 46212.7368
|
|
2221 -209.577903 0.107E-03 0.314797 0.717E-03 0.006970 0.167E-04 46250.8668
|
|
2230 -209.577908 0.107E-03 0.314838 0.716E-03 0.006971 0.167E-04 46261.6955
|
|
2240 -209.577903 0.107E-03 0.314807 0.713E-03 0.006970 0.166E-04 46295.0158
|
|
2247 -209.577896 0.107E-03 0.314760 0.712E-03 0.006969 0.166E-04 46353.7897
|
|
2254 -209.577890 0.106E-03 0.314723 0.710E-03 0.006968 0.166E-04 46359.5029
|
|
2258 -209.577890 0.106E-03 0.314727 0.710E-03 0.006968 0.166E-04 46364.3186
|
|
2264 -209.577887 0.106E-03 0.314707 0.708E-03 0.006968 0.165E-04 46393.1072
|
|
2266 -209.577887 0.106E-03 0.314711 0.708E-03 0.006968 0.165E-04 46394.6933
|
|
2275 -209.577893 0.106E-03 0.314748 0.706E-03 0.006969 0.165E-04 46434.8768
|
|
2277 -209.577893 0.106E-03 0.314747 0.706E-03 0.006968 0.165E-04 46452.1842
|
|
2285 -209.577895 0.106E-03 0.314763 0.706E-03 0.006969 0.165E-04 46505.1622
|
|
2302 -209.577888 0.105E-03 0.314717 0.704E-03 0.006968 0.164E-04 46525.3919
|
|
2307 -209.577891 0.105E-03 0.314739 0.703E-03 0.006968 0.164E-04 46536.6860
|
|
2312 -209.577889 0.105E-03 0.314724 0.702E-03 0.006968 0.164E-04 46569.0762
|
|
2315 -209.577891 0.105E-03 0.314731 0.701E-03 0.006968 0.163E-04 46577.8974
|
|
2318 -209.577897 0.105E-03 0.314767 0.701E-03 0.006969 0.163E-04 46590.2546
|
|
2327 -209.577897 0.105E-03 0.314760 0.699E-03 0.006969 0.163E-04 46638.4065
|
|
2338 -209.577913 0.105E-03 0.314865 0.698E-03 0.006972 0.163E-04 46668.3397
|
|
2346 -209.577910 0.104E-03 0.314841 0.697E-03 0.006972 0.163E-04 46686.8458
|
|
2350 -209.577910 0.104E-03 0.314838 0.697E-03 0.006972 0.163E-04 46691.0728
|
|
2359 -209.577905 0.104E-03 0.314808 0.694E-03 0.006971 0.162E-04 46720.2992
|
|
2367 -209.577906 0.104E-03 0.314821 0.692E-03 0.006971 0.162E-04 46752.1401
|
|
2369 -209.577904 0.104E-03 0.314806 0.692E-03 0.006971 0.162E-04 46761.5417
|
|
2372 -209.577903 0.103E-03 0.314812 0.689E-03 0.006970 0.161E-04 46778.7199
|
|
2374 -209.577904 0.103E-03 0.314820 0.689E-03 0.006971 0.161E-04 46780.1196
|
|
2379 -209.577902 0.103E-03 0.314803 0.688E-03 0.006970 0.161E-04 46799.6965
|
|
2387 -209.577895 0.103E-03 0.314753 0.687E-03 0.006969 0.160E-04 46864.2421
|
|
2403 -209.577894 0.102E-03 0.314746 0.684E-03 0.006969 0.160E-04 46902.4589
|