8565 lines
572 KiB
Plaintext
8565 lines
572 KiB
Plaintext
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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 pyrimidine_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: 19/06/2021 03:29:35
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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 : pyrimidine_opt
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Task server running : tcp://10.131.12.208:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000336 s ] [ CPU TIME: 0.045695 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 : 0.018841 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.138799 s ] [ CPU TIME: 0.473429 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019043 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.304062 s ] [ CPU TIME: 21.454223 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 : 0.019043 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.318800 s ] [ CPU TIME: 23.329954 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019043 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.381417 s ] [ CPU TIME: 31.282871 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 : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.386138 s ] [ CPU TIME: 31.877206 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.386879 s ] [ CPU TIME: 31.971836 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019337 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.390769 s ] [ CPU TIME: 32.443263 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019337 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.391489 s ] [ CPU TIME: 32.535455 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019390 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.396472 s ] [ CPU TIME: 33.116726 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.404880 s ] [ CPU TIME: 34.134983 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.406042 s ] [ CPU TIME: 34.280459 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019615 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.418821 s ] [ CPU TIME: 35.896581 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022095 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.525429 s ] [ CPU TIME: 44.573157 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022308 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.528781 s ] [ CPU TIME: 45.002986 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022385 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.677044 s ] [ CPU TIME: 63.830934 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022396 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.842335 s ] [ CPU TIME: 84.825342 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022419 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.846903 s ] [ CPU TIME: 85.407698 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 0.000000 1.278060
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C 6.000000 0.000000 0.000000 -1.378035
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C 6.000000 0.000000 1.181508 -0.650197
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C 6.000000 0.000000 -1.181508 -0.650197
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N 7.000000 0.000000 1.197074 0.685918
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N 7.000000 0.000000 -1.197074 0.685918
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H 1.000000 0.000000 0.000000 2.358968
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H 1.000000 0.000000 0.000000 -2.456022
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H 1.000000 0.000000 2.143958 -1.144884
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H 1.000000 0.000000 -2.143958 -1.144884
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0780 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 112.389907836914 MB
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Number of AO integrals : 9723683
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cpu time : 398.462864000000 s
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wall time : 3.45889997482300 s ( x 115.199302350566 )
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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 : 0.156826 GB ] [ VIRT MEM : 8.992638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.841745 s ] [ CPU TIME: 429.788135 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 : 1.085407 GB ] [ VIRT MEM : 12.748489 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.116902 s ] [ CPU TIME: 447.548928 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.085407 GB ] [ VIRT MEM : 12.748489 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.117789 s ] [ CPU TIME: 447.666115 s ] <<<<< ..
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5.454545 % in 3.62004303932190 s 284.369026184082 MB
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Molecular integrals provided:
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Size of MO map 284.369064331055 MB
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Number of MO integrals: 14907922
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cpu time : 438.733384000000 s
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wall time : 4.63060402870178 s ( x 94.7464696356258 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.115349 GB ] [ VIRT MEM : 9.966690 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.592687 s ] [ CPU TIME: 883.932485 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.115349 GB ] [ VIRT MEM : 9.966690 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.679642 s ] [ CPU TIME: 892.904015 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.115349 GB ] [ VIRT MEM : 9.966690 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.728105 s ] [ CPU TIME: 892.904966 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.115349 GB ] [ VIRT MEM : 9.966690 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.728827 s ] [ CPU TIME: 892.905252 s ] <<<<< ..
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* Dimension of the psi arrays 163840
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 1.120266 GB ] [ VIRT MEM : 9.971584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.733457 s ] [ CPU TIME: 892.909140 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 1.121471 GB ] [ VIRT MEM : 9.971584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.781342 s ] [ CPU TIME: 892.910234 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.121471 GB ] [ VIRT MEM : 9.971584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 8.781970 s ] [ CPU TIME: 892.910513 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 2.124371 GB ] [ VIRT MEM : 11.864170 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.102772 s ] [ CPU TIME: 930.751282 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 2.124371 GB ] [ VIRT MEM : 11.864170 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.103686 s ] [ CPU TIME: 930.822401 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 2.124371 GB ] [ VIRT MEM : 11.864170 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.282880 s ] [ CPU TIME: 935.040539 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 2.133228 GB ] [ VIRT MEM : 11.919655 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.490678 s ] [ CPU TIME: 961.394860 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 2.133228 GB ] [ VIRT MEM : 11.919655 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.491902 s ] [ CPU TIME: 961.553861 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 2.134796 GB ] [ VIRT MEM : 11.919655 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.622899 s ] [ CPU TIME: 978.320600 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 : 2.134796 GB ] [ VIRT MEM : 11.919655 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.624229 s ] [ CPU TIME: 978.489660 s ] <<<<< ..
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.. >>>>> [ RES MEM : 2.134796 GB ] [ VIRT MEM : 11.919655 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.624488 s ] [ CPU TIME: 978.524763 s ] <<<<< ..
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* Nuclear repulsion energy 209.2515402204424
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 2.134796 GB ] [ VIRT MEM : 11.919655 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.625495 s ] [ CPU TIME: 978.650983 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 2.143482 GB ] [ VIRT MEM : 11.928246 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.000218 s ] [ CPU TIME: 1022.522285 s ] <<<<< ..
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.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.928379 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.630327 s ] [ CPU TIME: 1095.874319 s ] <<<<< ..
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.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.631960 s ] [ CPU TIME: 1096.030355 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.634298 s ] [ CPU TIME: 1096.328952 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.635187 s ] [ CPU TIME: 1096.442867 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.638051 s ] [ CPU TIME: 1096.803583 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.638884 s ] [ CPU TIME: 1096.914262 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.639711 s ] [ CPU TIME: 1097.020016 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.640594 s ] [ CPU TIME: 1097.132681 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.641505 s ] [ CPU TIME: 1097.248340 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.642516 s ] [ CPU TIME: 1097.376652 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 2.179832 GB ] [ VIRT MEM : 12.003632 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.658905 s ] [ CPU TIME: 1099.262314 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.179832 GB ] [ VIRT MEM : 12.003632 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.659946 s ] [ CPU TIME: 1099.395014 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 2.179832 GB ] [ VIRT MEM : 12.003632 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.661069 s ] [ CPU TIME: 1099.536359 s ] <<<<< ..
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|
|
Diagonalization of H using Lapack
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|
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|
.. >>>>> [ RES MEM : 2.179836 GB ] [ VIRT MEM : 12.003632 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12.667661 s ] [ CPU TIME: 1100.377896 s ] <<<<< ..
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|
|
* Energy of state 1 -262.7105085438149
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|
* S^2 of state 1 0.000000000000000
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|
* Saved determinants 1
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|
--------------------------------------------------------------------------------
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|
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|
.. >>>>> [ RES MEM : 2.179989 GB ] [ VIRT MEM : 12.003822 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15.683186 s ] [ CPU TIME: 1222.561062 s ] <<<<< ..
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|
|
|
* Number of generators 1
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|
* Number of comb teeth 1
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|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
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|
.. >>>>> [ RES MEM : 2.179989 GB ] [ VIRT MEM : 12.003822 GB ] <<<<< ..
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|
.. >>>>> [ WALL TIME: 15.684090 s ] [ CPU TIME: 1222.561486 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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|
|
.. >>>>> [ RES MEM : 2.179989 GB ] [ VIRT MEM : 12.003822 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.685827 s ] [ CPU TIME: 1222.724339 s ] <<<<< ..
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|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
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|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 2.179989 GB ] [ VIRT MEM : 12.003822 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15.686771 s ] [ CPU TIME: 1222.847632 s ] <<<<< ..
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|
|
|
* Number of unique beta determinants 1
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|
* Number of unique alpha determinants 1
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|
|
|
.. >>>>> [ RES MEM : 2.180912 GB ] [ VIRT MEM : 12.008717 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.687526 s ] [ CPU TIME: 1222.943649 s ] <<<<< ..
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* Number of selectors 1
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|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
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.. >>>>> [ RES MEM : 2.181103 GB ] [ VIRT MEM : 12.013706 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.688551 s ] [ CPU TIME: 1223.074277 s ] <<<<< ..
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|
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* Number of core MOs 6
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* pt2_n_tasks_max 1
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* PT2 Energy denominator -262.7105085438149
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|
* Estimated memory/thread (Gb) 0.1490116119384766E-06
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* Number of active MOs 98
|
|
Active MOs:
|
|
7 8 9 10 11 12
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|
13 14 15 16 17 18
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|
19 20 21 22 23 24
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|
25 26 27 28 29 30
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31 32 33 34 35 36
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37 38 39 40 41 42
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43 44 45 46 47 48
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49 50 51 52 53 54
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55 56 57 58 59 60
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61 62 63 64 65 66
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|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
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|
85 86 87 88 89 90
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|
91 92 93 94 95 96
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|
97 98 99 100 101 102
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103 104
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|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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|
|
|
.. >>>>> [ RES MEM : 2.185791 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.049791 s ] [ CPU TIME: 1249.374737 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.185905 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.182082 s ] [ CPU TIME: 1249.505825 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.185905 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.183062 s ] [ CPU TIME: 1249.506094 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.185905 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.183888 s ] [ CPU TIME: 1249.506337 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.185905 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.184663 s ] [ CPU TIME: 1249.506579 s ] <<<<< ..
|
|
|
|
Overlap of perturbed states:
|
|
0.463116211430719
|
|
-------
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio -0.4482470502470672E-02
|
|
|
|
Summary at N_det = 1
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -262.71050854
|
|
# PT2 -1.03091176 0.00000000
|
|
# rPT2 -0.70460005 0.00000000
|
|
#
|
|
# E+PT2 -263.74142030 0.00000000
|
|
# E+rPT2 -263.41510859 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 1
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 0.000000000000000E+000
|
|
E = -262.710508543815
|
|
Variance = 2.77340285200475 +/- 0.000000000000000E+000
|
|
PT norm = 0.680526422286982 +/- 0.000000000000000E+000
|
|
PT2 = -1.03091175502804 +/- 0.000000000000000E+000
|
|
rPT2 = -0.704600049520302 +/- 0.000000000000000E+000
|
|
E+PT2 = -263.741420298843 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.415108593335 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.186150 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.671312 s ] [ CPU TIME: 1249.992993 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 = 209.251540220442
|
|
Ven = -1032.34219880389
|
|
Vee = 297.760234117069
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.619915922567
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.191704 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.164100 s ] [ CPU TIME: 1312.520353 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.191708 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.382641 s ] [ CPU TIME: 1339.169242 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.191708 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.574378 s ] [ CPU TIME: 1363.518445 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.191708 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19.351673 s ] [ CPU TIME: 1451.489711 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 2.191963 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19.370424 s ] [ CPU TIME: 1453.874986 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -262.7712672926655
|
|
* S^2 of state 1 0.000000000000000
|
|
* Saved determinants 5
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.192184 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.970237 s ] [ CPU TIME: 1611.237662 s ] <<<<< ..
|
|
|
|
* Number of generators 5
|
|
* Number of comb teeth 1
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Number of unique beta determinants 5
|
|
* Number of unique alpha determinants 5
|
|
|
|
.. >>>>> [ RES MEM : 2.192184 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.970617 s ] [ CPU TIME: 1611.287779 s ] <<<<< ..
|
|
|
|
* Number of selectors 5
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -262.7712672926655
|
|
* Estimated memory/thread (Gb) 0.7450580596923828E-06
|
|
Overlap of perturbed states:
|
|
0.360783124539641
|
|
-------
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8057780525250587E-01
|
|
|
|
Summary at N_det = 5
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -262.77126729
|
|
# PT2 -0.89458212 0.00000000
|
|
# rPT2 -0.65740242 0.00000000
|
|
#
|
|
# E+PT2 -263.66584942 0.00000000
|
|
# E+rPT2 -263.42866972 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 5
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 0.000000000000000E+000
|
|
E = -262.771267292665
|
|
Variance = 2.59878003615077 +/- 0.000000000000000E+000
|
|
PT norm = 0.600652249258788 +/- 0.000000000000000E+000
|
|
PT2 = -0.894582124209848 +/- 0.000000000000000E+000
|
|
rPT2 = -0.657402423705460 +/- 0.000000000000000E+000
|
|
E+PT2 = -263.665849416875 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.428669716371 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.46517848615
|
|
Vee = 297.699037060370
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.743333912668
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.7046 -263.61755878
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 2.203426 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.328283 s ] [ CPU TIME: 1764.602833 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -262.8322836879978
|
|
* S^2 of state 1 0.000000000000000
|
|
* Saved determinants 10
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.204102 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 28.731611 s ] [ CPU TIME: 1866.602183 s ] <<<<< ..
|
|
|
|
* Number of generators 10
|
|
* Number of comb teeth 1
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Number of unique beta determinants 10
|
|
* Number of unique alpha determinants 10
|
|
|
|
.. >>>>> [ RES MEM : 2.204121 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 28.732125 s ] [ CPU TIME: 1866.667605 s ] <<<<< ..
|
|
|
|
* Number of selectors 10
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -262.8322836879978
|
|
* Estimated memory/thread (Gb) 0.1490116119384766E-05
|
|
Overlap of perturbed states:
|
|
0.302155542104340
|
|
-------
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.1644177067530120
|
|
|
|
Summary at N_det = 10
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -262.83228369
|
|
# PT2 -0.78505718 0.00000000
|
|
# rPT2 -0.60289048 0.00000000
|
|
#
|
|
# E+PT2 -263.61734087 0.00000000
|
|
# E+rPT2 -263.43517417 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 10
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 0.000000000000000E+000
|
|
E = -262.832283687998
|
|
Variance = 2.39860175996780 +/- 0.000000000000000E+000
|
|
PT norm = 0.549686767263266 +/- 0.000000000000000E+000
|
|
PT2 = -0.785057182707502 +/- 0.000000000000000E+000
|
|
rPT2 = -0.602890482222128 +/- 0.000000000000000E+000
|
|
E+PT2 = -263.617340870705 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.435174170220 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.52274287482
|
|
Vee = 297.605715497435
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.833203468941
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.6574 -263.50711205
|
|
-0.7046 -263.55422109
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 2.206154 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30.716209 s ] [ CPU TIME: 2016.920716 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -262.8998685650960
|
|
* S^2 of state 1 0.1240260630551736E-01
|
|
* Saved determinants 20
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.206181 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35.798390 s ] [ CPU TIME: 2174.071069 s ] <<<<< ..
|
|
|
|
* Number of generators 20
|
|
* Number of comb teeth 1
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Number of unique beta determinants 17
|
|
* Number of unique alpha determinants 17
|
|
|
|
.. >>>>> [ RES MEM : 2.206188 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35.799642 s ] [ CPU TIME: 2174.179605 s ] <<<<< ..
|
|
|
|
* Number of selectors 20
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -262.8998685650960
|
|
* Estimated memory/thread (Gb) 0.2980232238769531E-05
|
|
Overlap of perturbed states:
|
|
0.238730206700029
|
|
-------
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.2549340163183526
|
|
|
|
Summary at N_det = 20
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -262.89986857
|
|
# PT2 -0.67415557 0.00000000
|
|
# rPT2 -0.54423115 0.00000000
|
|
#
|
|
# E+PT2 -263.57402413 0.00000000
|
|
# E+rPT2 -263.44409972 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 20
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.240260630551736E-002
|
|
E = -262.899868565096
|
|
Variance = 2.21189393791292 +/- 0.000000000000000E+000
|
|
PT norm = 0.488600252455962 +/- 0.000000000000000E+000
|
|
PT2 = -0.674155566266710 +/- 0.000000000000000E+000
|
|
rPT2 = -0.544231151077406 +/- 0.000000000000000E+000
|
|
E+PT2 = -263.574024131363 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.444099716173 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.55586531075
|
|
Vee = 297.500284674343
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.904171850867
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.6029 -263.52690939
|
|
-0.6574 -263.51811244
|
|
-0.7046 -263.53933919
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 2.208828 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38.250372 s ] [ CPU TIME: 2280.500908 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -262.9526905803325
|
|
* S^2 of state 1 0.4382591709078979E-01
|
|
* Saved determinants 40
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.208893 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 41.397566 s ] [ CPU TIME: 2446.351983 s ] <<<<< ..
|
|
|
|
* Number of generators 40
|
|
* Number of comb teeth 1
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Number of unique beta determinants 23
|
|
* Number of unique alpha determinants 24
|
|
|
|
.. >>>>> [ RES MEM : 2.208893 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 41.398347 s ] [ CPU TIME: 2446.428404 s ] <<<<< ..
|
|
|
|
* Number of selectors 40
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -262.9526905803325
|
|
* Estimated memory/thread (Gb) 0.5960464477539062E-05
|
|
Overlap of perturbed states:
|
|
0.196872924438417
|
|
-------
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.3242685033953682
|
|
|
|
Summary at N_det = 40
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -262.95269058
|
|
# PT2 -0.59618904 0.00000000
|
|
# rPT2 -0.49812225 0.00000000
|
|
#
|
|
# E+PT2 -263.54887962 0.00000000
|
|
# E+rPT2 -263.45081283 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 40
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 4.382591709078979E-002
|
|
E = -262.952690580333
|
|
Variance = 2.07772583241944 +/- 0.000000000000000E+000
|
|
PT norm = 0.443703644833369 +/- 0.000000000000000E+000
|
|
PT2 = -0.596189039240249 +/- 0.000000000000000E+000
|
|
rPT2 = -0.498122254306978 +/- 0.000000000000000E+000
|
|
E+PT2 = -263.548879619573 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.450812834639 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.55497754361
|
|
Vee = 297.415255448531
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.935491294306
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.5442 -263.52333580
|
|
-0.6029 -263.52529415
|
|
-0.6574 -263.52050432
|
|
-0.7046 -263.53370796
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 2.209461 GB ] [ VIRT MEM : 12.031441 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 45.093241 s ] [ CPU TIME: 2638.411315 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -262.9994615769970
|
|
* S^2 of state 1 0.3303881658298356E-01
|
|
* Saved determinants 80
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.209663 GB ] [ VIRT MEM : 12.031624 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.441278 s ] [ CPU TIME: 2798.291093 s ] <<<<< ..
|
|
|
|
* Number of generators 80
|
|
* Number of comb teeth 1
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Number of unique beta determinants 45
|
|
* Number of unique alpha determinants 45
|
|
|
|
.. >>>>> [ RES MEM : 2.209663 GB ] [ VIRT MEM : 12.031624 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.442243 s ] [ CPU TIME: 2798.392898 s ] <<<<< ..
|
|
|
|
* Number of selectors 80
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -262.9994615769970
|
|
* Estimated memory/thread (Gb) 0.1192092895507812E-04
|
|
Overlap of perturbed states:
|
|
0.171804948714672
|
|
-------
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.3826894465710781
|
|
|
|
Summary at N_det = 80
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -262.99946158
|
|
# PT2 -0.54024170 0.00000000
|
|
# rPT2 -0.46103381 0.00000000
|
|
#
|
|
# E+PT2 -263.53970328 0.00000000
|
|
# E+rPT2 -263.46049539 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 80
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 3.303881658298356E-002
|
|
E = -262.999461576997
|
|
Variance = 1.94636474620273 +/- 0.000000000000000E+000
|
|
PT norm = 0.414493605155342 +/- 0.000000000000000E+000
|
|
PT2 = -0.540241704650390 +/- 0.000000000000000E+000
|
|
rPT2 = -0.461033813897927 +/- 0.000000000000000E+000
|
|
E+PT2 = -263.539703281647 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.460495390895 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.54370983188
|
|
Vee = 297.348314449304
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.944393585137
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4981 -263.58085596
|
|
-0.5442 -263.54953065
|
|
-0.6029 -263.53883499
|
|
-0.6574 -263.53102983
|
|
-0.7046 -263.53816643
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 2.217407 GB ] [ VIRT MEM : 12.036324 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 52.104619 s ] [ CPU TIME: 3006.896849 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.0495407638442
|
|
* S^2 of state 1 0.3160884454855181E-01
|
|
* Saved determinants 160
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.217587 GB ] [ VIRT MEM : 12.036324 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 55.771456 s ] [ CPU TIME: 3137.235656 s ] <<<<< ..
|
|
|
|
* Number of generators 160
|
|
* Number of comb teeth 1
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Number of unique beta determinants 88
|
|
* Number of unique alpha determinants 88
|
|
|
|
.. >>>>> [ RES MEM : 2.217670 GB ] [ VIRT MEM : 12.036324 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 55.772343 s ] [ CPU TIME: 3137.348946 s ] <<<<< ..
|
|
|
|
* Number of selectors 160
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -263.0495407638442
|
|
* Estimated memory/thread (Gb) 0.2384185791015625E-04
|
|
Overlap of perturbed states:
|
|
0.144913249780369
|
|
-------
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.4445218604723886
|
|
|
|
Summary at N_det = 160
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.04954076
|
|
# PT2 -0.48055254 0.00000000
|
|
# rPT2 -0.41972834 0.00000000
|
|
#
|
|
# E+PT2 -263.53009330 0.00000000
|
|
# E+rPT2 -263.46926910 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 160
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 3.160884454855181E-002
|
|
E = -263.049540763844
|
|
Variance = 1.79353713256166 +/- 0.000000000000000E+000
|
|
PT norm = 0.380674729631964 +/- 0.000000000000000E+000
|
|
PT2 = -0.480552536140030 +/- 0.000000000000000E+000
|
|
rPT2 = -0.419728338572565 +/- 0.000000000000000E+000
|
|
E+PT2 = -263.530093299984 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.469269102417 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.54215478358
|
|
Vee = 297.274853167124
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.966220632171
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4610 -263.55842376
|
|
-0.4981 -263.56820290
|
|
-0.5442 -263.55546266
|
|
-0.6029 -263.54607469
|
|
-0.6574 -263.53835109
|
|
-0.7046 -263.54212423
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 2.227829 GB ] [ VIRT MEM : 12.040424 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.016303 s ] [ CPU TIME: 3269.155798 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.0975580851409
|
|
* S^2 of state 1 0.2446709287198537E-01
|
|
* Saved determinants 320
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.227932 GB ] [ VIRT MEM : 12.040424 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 58.094954 s ] [ CPU TIME: 3374.658556 s ] <<<<< ..
|
|
|
|
* Number of generators 320
|
|
* Number of comb teeth 1
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Number of unique beta determinants 137
|
|
* Number of unique alpha determinants 137
|
|
|
|
.. >>>>> [ RES MEM : 2.227932 GB ] [ VIRT MEM : 12.040424 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 58.095639 s ] [ CPU TIME: 3374.748357 s ] <<<<< ..
|
|
|
|
* Number of selectors 320
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -263.0975580851409
|
|
* Estimated memory/thread (Gb) 0.4768371582031250E-04
|
|
Overlap of perturbed states:
|
|
0.124016665986840
|
|
-------
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.5023091915024100
|
|
|
|
Summary at N_det = 320
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.09755809
|
|
# PT2 -0.42754845 0.00000000
|
|
# rPT2 -0.38037554 0.00000000
|
|
#
|
|
# E+PT2 -263.52510654 0.00000000
|
|
# E+rPT2 -263.47793363 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 320
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.446709287198537E-002
|
|
E = -263.097558085141
|
|
Variance = 1.65776816717730 +/- 0.000000000000000E+000
|
|
PT norm = 0.352160000549239 +/- 0.000000000000000E+000
|
|
PT2 = -0.427548451707081 +/- 0.000000000000000E+000
|
|
rPT2 = -0.380375544816065 +/- 0.000000000000000E+000
|
|
E+PT2 = -263.525106536848 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.477933629957 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.52897241830
|
|
Vee = 297.198511621416
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.981362491303
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4197 -263.56168307
|
|
-0.4610 -263.56010513
|
|
-0.4981 -263.56501829
|
|
-0.5442 -263.55797365
|
|
-0.6029 -263.55062318
|
|
-0.6574 -263.54373472
|
|
-0.7046 -263.54559056
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 2.241249 GB ] [ VIRT MEM : 12.049763 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 62.977643 s ] [ CPU TIME: 3746.004604 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.1493025062138
|
|
* S^2 of state 1 0.2286544924336649E-01
|
|
* Saved determinants 640
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.241272 GB ] [ VIRT MEM : 12.049763 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 66.541510 s ] [ CPU TIME: 3867.780979 s ] <<<<< ..
|
|
|
|
* Number of generators 640
|
|
* Number of comb teeth 1
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Number of unique beta determinants 232
|
|
* Number of unique alpha determinants 231
|
|
|
|
.. >>>>> [ RES MEM : 2.241272 GB ] [ VIRT MEM : 12.049763 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 66.542373 s ] [ CPU TIME: 3867.892970 s ] <<<<< ..
|
|
|
|
* Number of selectors 640
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -263.1493025062138
|
|
* Estimated memory/thread (Gb) 0.9536743164062500E-04
|
|
Overlap of perturbed states:
|
|
0.100915786301887
|
|
-------
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.5618673367107690
|
|
|
|
Summary at N_det = 640
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.14930251
|
|
# PT2 -0.37399291 0.00000000
|
|
# rPT2 -0.33971074 0.00000000
|
|
#
|
|
# E+PT2 -263.52329542 0.00000000
|
|
# E+rPT2 -263.48901324 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 640
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.286544924336649E-002
|
|
E = -263.149302506214
|
|
Variance = 1.53179851401075 +/- 0.000000000000000E+000
|
|
PT norm = 0.317672451279439 +/- 0.000000000000000E+000
|
|
PT2 = -0.373992912265403 +/- 0.000000000000000E+000
|
|
rPT2 = -0.339710736205983 +/- 0.000000000000000E+000
|
|
E+PT2 = -263.523295418479 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.489013242420 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.53531953253
|
|
Vee = 297.126881723020
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.007595082854
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3804 -263.58157149
|
|
-0.4197 -263.57254171
|
|
-0.4610 -263.56766423
|
|
-0.4981 -263.56859324
|
|
-0.5442 -263.56294154
|
|
-0.6029 -263.55636286
|
|
-0.6574 -263.54989496
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 428
|
|
* Number of unique beta determinants 428
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.250210 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 72.226405 s ] [ CPU TIME: 4359.785350 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.250210 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 72.326246 s ] [ CPU TIME: 4372.469330 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.250210 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 72.423263 s ] [ CPU TIME: 4384.233781 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.250210 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 72.493871 s ] [ CPU TIME: 4384.234531 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.250210 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 72.494143 s ] [ CPU TIME: 4384.234736 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 1280
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 0.4183012992143631E-02
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.1493025062 0.022865 0.165E-01
|
|
1 -263.2040733848 0.017970 0.159E-03
|
|
2 -263.2045319967 0.017779 0.237E-05
|
|
3 -263.2045400540 0.017707 0.404E-07
|
|
4 -263.2045401850 0.017703 0.106E-08
|
|
5 -263.2045401886 0.017702 0.224E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.251614 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 72.506333 s ] [ CPU TIME: 4385.654144 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.251614 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 72.506615 s ] [ CPU TIME: 4385.693465 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.2045401885631
|
|
* S^2 of state 1 0.1770249507195088E-01
|
|
* Saved determinants 1280
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.251617 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75.915821 s ] [ CPU TIME: 4519.133981 s ] <<<<< ..
|
|
|
|
* Number of generators 1280
|
|
* Number of comb teeth 53
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 2.251617 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75.922943 s ] [ CPU TIME: 4520.042096 s ] <<<<< ..
|
|
|
|
* Number of selectors 1280
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -263.2045401885631
|
|
|
|
.. >>>>> [ RES MEM : 2.251656 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75.925421 s ] [ CPU TIME: 4520.360253 s ] <<<<< ..
|
|
|
|
* Number of generators 1280
|
|
* Number of comb teeth 53
|
|
|
|
.. >>>>> [ RES MEM : 2.251656 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75.931929 s ] [ CPU TIME: 4521.189677 s ] <<<<< ..
|
|
|
|
* Number of selectors 1280
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 1280
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 0.3493650108575821E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.524543 0.707E-03 1.376474 0.339E-02 0.082431 0.151E-03 1.6591
|
|
12 -263.524173 0.148E-03 1.374456 0.987E-03 0.082347 0.275E-04 2.6933
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
8.232804512826089E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 2.277462 GB ] [ VIRT MEM : 12.078857 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 79.148586 s ] [ CPU TIME: 4920.095331 s ] <<<<< ..
|
|
|
|
* Number of generators 1280
|
|
* Number of comb teeth 53
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 2.277462 GB ] [ VIRT MEM : 12.078857 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 79.154893 s ] [ CPU TIME: 4920.503823 s ] <<<<< ..
|
|
|
|
* Number of selectors 1280
|
|
* pt2_n_tasks_max 1
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.6244158939287963
|
|
|
|
Summary at N_det = 1280
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.20454019
|
|
# PT2 -0.31957592 0.00013000
|
|
# rPT2 -0.29526715 0.00012011
|
|
#
|
|
# E+PT2 -263.52411611 0.00013000
|
|
# E+rPT2 -263.49980734 0.00012011
|
|
# ============ =============================
|
|
|
|
N_det = 1280
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.770249507195088E-002
|
|
E = -263.204540188563
|
|
Variance = 1.37450664603063 +/- 8.009392205892767E-004
|
|
PT norm = 0.286928641178013 +/- 4.274034879607799E-005
|
|
PT2 = -0.319575917388161 +/- 1.300006218962695E-004
|
|
rPT2 = -0.295267150127566 +/- 1.201120330212489E-004
|
|
E+PT2 = -263.524116105951 +/- 1.300006218962695E-004
|
|
E+rPT2 = -263.499807338691 +/- 1.201120330212489E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.54682038300
|
|
Vee = 297.044794870049
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.045945103948
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3397 -263.57151942
|
|
-0.3804 -263.57582949
|
|
-0.4197 -263.57301890
|
|
-0.4610 -263.56998261
|
|
-0.4981 -263.57005525
|
|
-0.5442 -263.56587645
|
|
-0.6029 -263.56047067
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 712
|
|
* Number of unique beta determinants 711
|
|
|
|
.. >>>>> [ RES MEM : 2.277840 GB ] [ VIRT MEM : 12.078857 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 81.450845 s ] [ CPU TIME: 5044.830832 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 2560
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 0.7466617971658707E-02
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.2045401886 0.017702 0.163E-01
|
|
1 -263.2587386274 0.016077 0.230E-03
|
|
2 -263.2594157911 0.016116 0.711E-05
|
|
3 -263.2594361224 0.016073 0.244E-06
|
|
4 -263.2594368538 0.016055 0.588E-08
|
|
5 -263.2594368743 0.016054 0.150E-09
|
|
6 -263.2594368749 0.016054 0.377E-11
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.269539 GB ] [ VIRT MEM : 12.075199 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 81.470204 s ] [ CPU TIME: 5047.310315 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.269539 GB ] [ VIRT MEM : 12.075199 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 81.470525 s ] [ CPU TIME: 5047.353465 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.2594368748607
|
|
* S^2 of state 1 0.1605360578536190E-01
|
|
* Saved determinants 2560
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.269897 GB ] [ VIRT MEM : 12.075199 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84.842235 s ] [ CPU TIME: 5173.664116 s ] <<<<< ..
|
|
|
|
* Number of generators 2560
|
|
* Number of comb teeth 66
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 2.269978 GB ] [ VIRT MEM : 12.075199 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84.849054 s ] [ CPU TIME: 5174.529653 s ] <<<<< ..
|
|
|
|
* Number of selectors 2560
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -263.2594368748607
|
|
|
|
.. >>>>> [ RES MEM : 2.270031 GB ] [ VIRT MEM : 12.075199 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84.851874 s ] [ CPU TIME: 5174.895167 s ] <<<<< ..
|
|
|
|
* Number of generators 2560
|
|
* Number of comb teeth 66
|
|
|
|
.. >>>>> [ RES MEM : 2.270031 GB ] [ VIRT MEM : 12.075199 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84.857198 s ] [ CPU TIME: 5175.573593 s ] <<<<< ..
|
|
|
|
* Number of selectors 2560
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 2560
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 0.5949052125215530E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.528960 0.437E-03 1.232726 0.317E-02 0.065304 0.626E-04 2.6142
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
6.524811627898808E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 2.314548 GB ] [ VIRT MEM : 12.134808 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 88.143157 s ] [ CPU TIME: 5571.289792 s ] <<<<< ..
|
|
|
|
* Number of generators 2560
|
|
* Number of comb teeth 66
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 2.314548 GB ] [ VIRT MEM : 12.134808 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 88.148220 s ] [ CPU TIME: 5571.363772 s ] <<<<< ..
|
|
|
|
* Number of selectors 2560
|
|
* pt2_n_tasks_max 1
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.6835017115850065
|
|
|
|
Summary at N_det = 2560
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.25943687
|
|
# PT2 -0.26921757 0.00024989
|
|
# rPT2 -0.25272757 0.00023458
|
|
#
|
|
# E+PT2 -263.52865444 0.00024989
|
|
# E+rPT2 -263.51216444 0.00023458
|
|
# ============ =============================
|
|
|
|
N_det = 2560
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.605360578536190E-002
|
|
E = -263.259436874861
|
|
Variance = 1.23108976184776 +/- 1.597037508269590E-003
|
|
PT norm = 0.255437108265397 +/- 1.088519901944156E-004
|
|
PT2 = -0.269217566755303 +/- 2.498905207282335E-004
|
|
rPT2 = -0.252727568949575 +/- 2.345843347755682E-004
|
|
E+PT2 = -263.528654441616 +/- 2.498905207282335E-004
|
|
E+rPT2 = -263.512164443810 +/- 2.345843347755682E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.53772311893
|
|
Vee = 296.958526553251
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.068219470371
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.2953 -263.58557798
|
|
-0.3397 -263.57903339
|
|
-0.3804 -263.57888936
|
|
-0.4197 -263.57640108
|
|
-0.4610 -263.57367664
|
|
-0.4981 -263.57303796
|
|
-0.5442 -263.56954484
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 1197
|
|
* Number of unique beta determinants 1199
|
|
|
|
.. >>>>> [ RES MEM : 2.319004 GB ] [ VIRT MEM : 12.134808 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 88.415007 s ] [ CPU TIME: 5605.167555 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 5120
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 0.1360866427421570E-01
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.2594368749 0.016054 0.145E-01
|
|
1 -263.3097767410 0.015577 0.211E-03
|
|
2 -263.3103685824 0.015636 0.678E-05
|
|
3 -263.3103854822 0.015643 0.215E-06
|
|
4 -263.3103860494 0.015639 0.645E-08
|
|
5 -263.3103860690 0.015640 0.250E-09
|
|
6 -263.3103860697 0.015640 0.102E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.324818 GB ] [ VIRT MEM : 12.134808 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 88.450005 s ] [ CPU TIME: 5609.647613 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.323055 GB ] [ VIRT MEM : 12.130901 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 88.450703 s ] [ CPU TIME: 5609.739991 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.3103860696793
|
|
* S^2 of state 1 0.1563996211993939E-01
|
|
* Saved determinants 5120
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.323456 GB ] [ VIRT MEM : 12.130901 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 89.135829 s ] [ CPU TIME: 5686.784786 s ] <<<<< ..
|
|
|
|
* Number of generators 5120
|
|
* Number of comb teeth 78
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 2.323456 GB ] [ VIRT MEM : 12.130901 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 89.141594 s ] [ CPU TIME: 5687.521311 s ] <<<<< ..
|
|
|
|
* Number of selectors 5120
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -263.3103860696793
|
|
|
|
.. >>>>> [ RES MEM : 2.323982 GB ] [ VIRT MEM : 12.130901 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 89.145010 s ] [ CPU TIME: 5687.957510 s ] <<<<< ..
|
|
|
|
* Number of generators 5120
|
|
* Number of comb teeth 78
|
|
|
|
.. >>>>> [ RES MEM : 2.323982 GB ] [ VIRT MEM : 12.130901 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 89.149137 s ] [ CPU TIME: 5688.483481 s ] <<<<< ..
|
|
|
|
* Number of selectors 5120
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 5120
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 0.1085981443524361
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.536516 0.478E-03 1.105735 0.204E-02 0.051148 0.127E-03 4.5750
|
|
22 -263.536421 0.223E-03 1.104528 0.169E-02 0.051145 0.341E-04 5.7339
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
5.116023830690464E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 2.423443 GB ] [ VIRT MEM : 12.220974 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 95.505197 s ] [ CPU TIME: 6478.884782 s ] <<<<< ..
|
|
|
|
* Number of generators 5120
|
|
* Number of comb teeth 78
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 2.423443 GB ] [ VIRT MEM : 12.220974 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 95.510867 s ] [ CPU TIME: 6479.104864 s ] <<<<< ..
|
|
|
|
* Number of selectors 5120
|
|
* pt2_n_tasks_max 1
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.7350065168942074
|
|
|
|
Summary at N_det = 5120
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.31038607
|
|
# PT2 -0.22614822 0.00021330
|
|
# rPT2 -0.21514153 0.00020292
|
|
#
|
|
# E+PT2 -263.53653429 0.00021330
|
|
# E+rPT2 -263.52552760 0.00020292
|
|
# ============ =============================
|
|
|
|
N_det = 5120
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.563996211993939E-002
|
|
E = -263.310386069679
|
|
Variance = 1.10536714062015 +/- 1.590316133587158E-003
|
|
PT norm = 0.226186291155995 +/- 7.022413497138872E-005
|
|
PT2 = -0.226148223876984 +/- 2.133046759591256E-004
|
|
rPT2 = -0.215141531838418 +/- 2.029230826906978E-004
|
|
E+PT2 = -263.536534293556 +/- 2.133046759591256E-004
|
|
E+rPT2 = -263.525527601518 +/- 2.029230826906978E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.53870411160
|
|
Vee = 296.885010470797
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.091767350682
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.2527 -263.60201798
|
|
-0.2953 -263.59398555
|
|
-0.3397 -263.58712077
|
|
-0.3804 -263.58484169
|
|
-0.4197 -263.58190012
|
|
-0.4610 -263.57897487
|
|
-0.4981 -263.57768607
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 2238
|
|
* Number of unique beta determinants 2237
|
|
|
|
.. >>>>> [ RES MEM : 2.424458 GB ] [ VIRT MEM : 12.220974 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 97.125656 s ] [ CPU TIME: 6619.383291 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 10240
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 0.2623393759131432E-01
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.3103860697 0.015640 0.124E-01
|
|
1 -263.3557792938 0.011942 0.184E-03
|
|
2 -263.3563699578 0.011904 0.779E-05
|
|
3 -263.3563913157 0.011900 0.407E-06
|
|
4 -263.3563925245 0.011883 0.192E-07
|
|
5 -263.3563925852 0.011880 0.946E-09
|
|
6 -263.3563925882 0.011880 0.489E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.432087 GB ] [ VIRT MEM : 12.233215 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 97.193850 s ] [ CPU TIME: 6628.108637 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.429646 GB ] [ VIRT MEM : 12.228321 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 97.194555 s ] [ CPU TIME: 6628.203272 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.3563925881936
|
|
* S^2 of state 1 0.1188006579715651E-01
|
|
* Saved determinants 10240
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.423805 GB ] [ VIRT MEM : 12.224884 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 100.341090 s ] [ CPU TIME: 6795.601963 s ] <<<<< ..
|
|
|
|
* Number of generators 10240
|
|
* Number of comb teeth 88
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 2.423912 GB ] [ VIRT MEM : 12.224884 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 100.347926 s ] [ CPU TIME: 6796.476985 s ] <<<<< ..
|
|
|
|
* Number of selectors 10240
|
|
* pt2_n_tasks_max 2
|
|
* PT2 Energy denominator -263.3563925881936
|
|
|
|
.. >>>>> [ RES MEM : 2.423630 GB ] [ VIRT MEM : 12.224258 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 100.354590 s ] [ CPU TIME: 6797.330759 s ] <<<<< ..
|
|
|
|
* Number of generators 10240
|
|
* Number of comb teeth 88
|
|
|
|
.. >>>>> [ RES MEM : 2.423630 GB ] [ VIRT MEM : 12.224258 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 100.357695 s ] [ CPU TIME: 6797.726176 s ] <<<<< ..
|
|
|
|
* Number of selectors 10240
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 10560
|
|
* Number of fragmented tasks 320
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 0.2068792909383774
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.544004 0.531E-03 0.982029 0.318E-02 0.039468 0.125E-03 4.4795
|
|
12 -263.545070 0.353E-03 0.990173 0.337E-02 0.039621 0.458E-04 5.7421
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
3.963024192001624E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 2.653423 GB ] [ VIRT MEM : 12.451912 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 106.910266 s ] [ CPU TIME: 7595.125943 s ] <<<<< ..
|
|
|
|
* Number of generators 10240
|
|
* Number of comb teeth 88
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 2.653423 GB ] [ VIRT MEM : 12.451912 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 106.913241 s ] [ CPU TIME: 7595.145991 s ] <<<<< ..
|
|
|
|
* Number of selectors 10240
|
|
* pt2_n_tasks_max 2
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.7797124929730211
|
|
|
|
Summary at N_det = 10240
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.35639259
|
|
# PT2 -0.18878586 0.00029769
|
|
# rPT2 -0.18158943 0.00028635
|
|
#
|
|
# E+PT2 -263.54517845 0.00029769
|
|
# E+rPT2 -263.53798202 0.00028635
|
|
# ============ =============================
|
|
|
|
N_det = 10240
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.188006579715651E-002
|
|
E = -263.356392588194
|
|
Variance = 0.990980338081839 +/- 2.706842981467673E-003
|
|
PT norm = 0.199073458602638 +/- 9.482142049498309E-005
|
|
PT2 = -0.188785861343226 +/- 2.976949577682807E-004
|
|
rPT2 = -0.181589428366927 +/- 2.863469585287264E-004
|
|
E+PT2 = -263.545178449537 +/- 2.976949577682807E-004
|
|
E+rPT2 = -263.537982016560 +/- 2.863469585287264E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.56393615654
|
|
Vee = 296.830229236474
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.125774111430
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.2151 -263.60538733
|
|
-0.2527 -263.60376031
|
|
-0.2953 -263.59841129
|
|
-0.3397 -263.59265148
|
|
-0.3804 -263.58983118
|
|
-0.4197 -263.58682373
|
|
-0.4610 -263.58389378
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 4317
|
|
* Number of unique beta determinants 4318
|
|
|
|
.. >>>>> [ RES MEM : 2.655888 GB ] [ VIRT MEM : 12.451912 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 109.540571 s ] [ CPU TIME: 7717.984292 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 20480
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 0.5149498209357262E-01
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.3563925882 0.011880 0.966E-02
|
|
1 -263.3935694442 0.008333 0.156E-03
|
|
2 -263.3940573025 0.008206 0.863E-05
|
|
3 -263.3940796394 0.008200 0.466E-06
|
|
4 -263.3940810956 0.008183 0.247E-07
|
|
5 -263.3940811722 0.008180 0.147E-08
|
|
6 -263.3940811769 0.008179 0.108E-09
|
|
7 -263.3940811772 0.008179 0.680E-11
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.670288 GB ] [ VIRT MEM : 12.477322 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 109.680856 s ] [ CPU TIME: 7735.937270 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.667641 GB ] [ VIRT MEM : 12.472427 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 109.681681 s ] [ CPU TIME: 7736.047698 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.3940811772043
|
|
* S^2 of state 1 0.8179114684536366E-02
|
|
* Saved determinants 20480
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.666958 GB ] [ VIRT MEM : 12.476337 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 111.328276 s ] [ CPU TIME: 7807.933126 s ] <<<<< ..
|
|
|
|
* Number of generators 20480
|
|
* Number of comb teeth 95
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 2.666016 GB ] [ VIRT MEM : 12.472427 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 111.337121 s ] [ CPU TIME: 7809.063739 s ] <<<<< ..
|
|
|
|
* Number of selectors 20480
|
|
* pt2_n_tasks_max 3
|
|
* PT2 Energy denominator -263.3940811772043
|
|
|
|
.. >>>>> [ RES MEM : 2.670410 GB ] [ VIRT MEM : 12.478436 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 111.346612 s ] [ CPU TIME: 7810.280434 s ] <<<<< ..
|
|
|
|
* Number of generators 20480
|
|
* Number of comb teeth 95
|
|
|
|
.. >>>>> [ RES MEM : 2.667107 GB ] [ VIRT MEM : 12.474892 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 111.349710 s ] [ CPU TIME: 7810.677189 s ] <<<<< ..
|
|
|
|
* Number of selectors 20480
|
|
* pt2_n_tasks_max 3
|
|
* Number of tasks 21204
|
|
* Number of fragmented tasks 362
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 0.4033748790621757
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.553533 0.170E-02 0.893935 0.118E-01 0.031047 0.251E-03 5.8336
|
|
12 -263.552753 0.489E-03 0.887811 0.410E-02 0.030947 0.593E-04 7.5166
|
|
18 -263.552724 0.344E-03 0.888011 0.295E-02 0.030935 0.403E-04 9.1217
|
|
23 -263.552923 0.253E-03 0.889322 0.212E-02 0.030961 0.316E-04 10.3482
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
3.096450189846264E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 3.056896 GB ] [ VIRT MEM : 12.850029 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 122.936925 s ] [ CPU TIME: 9201.002267 s ] <<<<< ..
|
|
|
|
* Number of generators 20480
|
|
* Number of comb teeth 95
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 3.056896 GB ] [ VIRT MEM : 12.850029 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 122.939259 s ] [ CPU TIME: 9201.015924 s ] <<<<< ..
|
|
|
|
* Number of selectors 20480
|
|
* pt2_n_tasks_max 3
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8153626905054729
|
|
|
|
Summary at N_det = 20480
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.39408118
|
|
# PT2 -0.15885276 0.00023497
|
|
# rPT2 -0.15408169 0.00022791
|
|
#
|
|
# E+PT2 -263.55293393 0.00023497
|
|
# E+rPT2 -263.54816287 0.00022791
|
|
# ============ =============================
|
|
|
|
N_det = 20480
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 8.179114684536366E-003
|
|
E = -263.394081177204
|
|
Variance = 0.889371344584743 +/- 1.955207857005467E-003
|
|
PT norm = 0.175967331906984 +/- 8.376853812028584E-005
|
|
PT2 = -0.158852757575308 +/- 2.349715272887004E-004
|
|
rPT2 = -0.154081694648836 +/- 2.279142752791330E-004
|
|
E+PT2 = -263.552933934780 +/- 2.349715272887004E-004
|
|
E+rPT2 = -263.548162871853 +/- 2.279142752791330E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.61910279468
|
|
Vee = 296.812960798235
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.160520598803
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1816 -263.60518987
|
|
-0.2151 -263.60529067
|
|
-0.2527 -263.60435140
|
|
-0.2953 -263.60062507
|
|
-0.3397 -263.59600752
|
|
-0.3804 -263.59328285
|
|
-0.4197 -263.59047177
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 7941
|
|
* Number of unique beta determinants 7941
|
|
|
|
.. >>>>> [ RES MEM : 3.060398 GB ] [ VIRT MEM : 12.850029 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 126.216879 s ] [ CPU TIME: 9355.083655 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 40960
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 0.9919839352369308E-01
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.3940811772 0.008179 0.696E-02
|
|
1 -263.4230139511 0.006190 0.227E-03
|
|
2 -263.4234874369 0.006150 0.155E-04
|
|
3 -263.4235258973 0.006193 0.995E-06
|
|
4 -263.4235290644 0.006200 0.728E-07
|
|
5 -263.4235292772 0.006202 0.538E-08
|
|
6 -263.4235292945 0.006203 0.416E-09
|
|
7 -263.4235292958 0.006204 0.314E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.088612 GB ] [ VIRT MEM : 12.900333 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 126.567638 s ] [ CPU TIME: 9399.978177 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.072193 GB ] [ VIRT MEM : 12.870052 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 126.570192 s ] [ CPU TIME: 9400.309135 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.4235292957673
|
|
* S^2 of state 1 0.6203594911654374E-02
|
|
* Saved determinants 40960
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 3.052200 GB ] [ VIRT MEM : 12.850029 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 130.671174 s ] [ CPU TIME: 9574.110891 s ] <<<<< ..
|
|
|
|
* Number of generators 40960
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 3.052395 GB ] [ VIRT MEM : 12.850029 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 130.687746 s ] [ CPU TIME: 9575.846980 s ] <<<<< ..
|
|
|
|
* Number of selectors 40960
|
|
* pt2_n_tasks_max 5
|
|
* PT2 Energy denominator -263.4235292957673
|
|
|
|
.. >>>>> [ RES MEM : 3.055389 GB ] [ VIRT MEM : 12.853764 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 130.701869 s ] [ CPU TIME: 9577.653815 s ] <<<<< ..
|
|
|
|
* Number of generators 40960
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 3.051655 GB ] [ VIRT MEM : 12.850029 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 130.704241 s ] [ CPU TIME: 9577.958470 s ] <<<<< ..
|
|
|
|
* Number of selectors 40960
|
|
* pt2_n_tasks_max 5
|
|
* Number of tasks 47386
|
|
* Number of fragmented tasks 5259
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 0.7963657870888710
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.558956 0.940E-03 0.794584 0.386E-02 0.024910 0.206E-03 6.3253
|
|
7 -263.558955 0.485E-03 0.794102 0.484E-02 0.024929 0.104E-03 7.6210
|
|
9 -263.558747 0.472E-03 0.794675 0.431E-02 0.024850 0.946E-04 9.0054
|
|
12 -263.559094 0.452E-03 0.796921 0.418E-02 0.024907 0.666E-04 10.0937
|
|
14 -263.559163 0.393E-03 0.797056 0.359E-02 0.024926 0.601E-04 11.1026
|
|
18 -263.559647 0.421E-03 0.800924 0.336E-02 0.024986 0.644E-04 12.3409
|
|
20 -263.559657 0.373E-03 0.801516 0.302E-02 0.024973 0.566E-04 13.4602
|
|
24 -263.559676 0.331E-03 0.802620 0.279E-02 0.024956 0.496E-04 14.5927
|
|
28 -263.559697 0.295E-03 0.802433 0.257E-02 0.024966 0.407E-04 16.0887
|
|
30 -263.559902 0.303E-03 0.803760 0.254E-02 0.024999 0.424E-04 17.1318
|
|
33 -263.559820 0.280E-03 0.802734 0.235E-02 0.024997 0.395E-04 18.1323
|
|
36 -263.559744 0.289E-03 0.801921 0.235E-02 0.024991 0.401E-04 19.2473
|
|
41 -263.559753 0.272E-03 0.801769 0.220E-02 0.024998 0.388E-04 20.6446
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
2.499403906320288E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 3.607761 GB ] [ VIRT MEM : 13.402447 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 152.173152 s ] [ CPU TIME: 12301.151747 s ] <<<<< ..
|
|
|
|
* Number of generators 40960
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 3.607761 GB ] [ VIRT MEM : 13.402447 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 152.174923 s ] [ CPU TIME: 12301.214003 s ] <<<<< ..
|
|
|
|
* Number of selectors 40960
|
|
* pt2_n_tasks_max 5
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8423099827153179
|
|
|
|
Summary at N_det = 40960
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.42352930
|
|
# PT2 -0.13621859 0.00025952
|
|
# rPT2 -0.13289696 0.00025320
|
|
#
|
|
# E+PT2 -263.55974789 0.00025952
|
|
# E+rPT2 -263.55642626 0.00025320
|
|
# ============ =============================
|
|
|
|
N_det = 40960
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 6.203594911654374E-003
|
|
E = -263.423529295767
|
|
Variance = 0.801852790053186 +/- 2.093055128490531E-003
|
|
PT norm = 0.158095031747373 +/- 1.168068384298241E-004
|
|
PT2 = -0.136218593036725 +/- 2.595246245137581E-004
|
|
rPT2 = -0.132896961197182 +/- 2.531962280980206E-004
|
|
E+PT2 = -263.559747888804 +/- 2.595246245137581E-004
|
|
E+rPT2 = -263.556426256964 +/- 2.531962280980206E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.59371489715
|
|
Vee = 296.742743777065
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.175901603876
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1541 -263.60826447
|
|
-0.1816 -263.60662081
|
|
-0.2151 -263.60608241
|
|
-0.2527 -263.60517599
|
|
-0.2953 -263.60224548
|
|
-0.3397 -263.59840093
|
|
-0.3804 -263.59587514
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 14507
|
|
* Number of unique beta determinants 14508
|
|
|
|
.. >>>>> [ RES MEM : 3.609657 GB ] [ VIRT MEM : 13.398537 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 154.348968 s ] [ CPU TIME: 12446.066303 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 81920
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 0.1910411901772022
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.4235292958 0.006204 0.510E-02
|
|
1 -263.4466214720 0.005061 0.278E-03
|
|
2 -263.4470277487 0.005095 0.244E-04
|
|
3 -263.4470787804 0.005156 0.160E-05
|
|
4 -263.4470837403 0.005171 0.137E-06
|
|
5 -263.4470841478 0.005176 0.103E-07
|
|
6 -263.4470841815 0.005178 0.942E-09
|
|
7 -263.4470841844 0.005179 0.837E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.684082 GB ] [ VIRT MEM : 13.497669 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 155.195840 s ] [ CPU TIME: 12554.138135 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.651108 GB ] [ VIRT MEM : 13.438091 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 155.200785 s ] [ CPU TIME: 12554.772755 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.4470841843645
|
|
* S^2 of state 1 0.5179176006413215E-02
|
|
* Saved determinants 81920
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 3.612995 GB ] [ VIRT MEM : 13.398537 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 159.613670 s ] [ CPU TIME: 12717.786831 s ] <<<<< ..
|
|
|
|
* Number of generators 81920
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 3.613171 GB ] [ VIRT MEM : 13.398537 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 159.641144 s ] [ CPU TIME: 12721.299103 s ] <<<<< ..
|
|
|
|
* Number of selectors 81920
|
|
* pt2_n_tasks_max 9
|
|
* PT2 Energy denominator -263.4470841843645
|
|
|
|
.. >>>>> [ RES MEM : 3.624775 GB ] [ VIRT MEM : 13.408325 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 159.666340 s ] [ CPU TIME: 12724.525481 s ] <<<<< ..
|
|
|
|
* Number of generators 81920
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 3.624775 GB ] [ VIRT MEM : 13.408325 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 159.668412 s ] [ CPU TIME: 12724.791507 s ] <<<<< ..
|
|
|
|
* Number of selectors 81920
|
|
* pt2_n_tasks_max 9
|
|
* Number of tasks 96888
|
|
* Number of fragmented tasks 6287
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 1.582347305119038
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.566472 0.214E-02 0.733757 0.171E-01 0.020847 0.273E-03 8.8508
|
|
4 -263.565458 0.176E-02 0.726545 0.130E-01 0.020697 0.249E-03 10.5424
|
|
5 -263.565174 0.136E-02 0.725247 0.996E-02 0.020638 0.198E-03 11.9248
|
|
6 -263.565626 0.124E-02 0.727993 0.917E-02 0.020707 0.173E-03 13.2344
|
|
7 -263.565335 0.108E-02 0.724883 0.856E-02 0.020684 0.142E-03 14.6982
|
|
8 -263.564930 0.102E-02 0.722784 0.768E-02 0.020610 0.145E-03 15.9567
|
|
9 -263.564742 0.924E-03 0.720647 0.751E-02 0.020598 0.122E-03 17.2014
|
|
12 -263.564939 0.748E-03 0.721841 0.590E-02 0.020632 0.106E-03 19.1246
|
|
14 -263.565029 0.661E-03 0.722778 0.498E-02 0.020640 0.972E-04 20.7740
|
|
18 -263.564738 0.611E-03 0.720972 0.477E-02 0.020592 0.843E-04 22.7151
|
|
20 -263.564959 0.555E-03 0.722448 0.434E-02 0.020628 0.767E-04 24.8674
|
|
24 -263.565055 0.484E-03 0.723371 0.370E-02 0.020637 0.679E-04 26.4348
|
|
27 -263.565000 0.430E-03 0.723017 0.334E-02 0.020629 0.597E-04 28.2527
|
|
29 -263.564999 0.418E-03 0.723203 0.329E-02 0.020624 0.573E-04 29.8591
|
|
30 -263.564990 0.410E-03 0.723140 0.323E-02 0.020621 0.565E-04 30.8647
|
|
32 -263.564755 0.418E-03 0.721205 0.332E-02 0.020593 0.566E-04 32.0189
|
|
34 -263.564686 0.396E-03 0.720799 0.310E-02 0.020582 0.545E-04 33.2953
|
|
37 -263.564744 0.356E-03 0.721390 0.280E-02 0.020586 0.490E-04 34.4425
|
|
40 -263.564702 0.334E-03 0.721121 0.260E-02 0.020578 0.463E-04 35.7053
|
|
42 -263.564691 0.318E-03 0.720958 0.249E-02 0.020578 0.442E-04 36.8494
|
|
44 -263.564848 0.315E-03 0.722253 0.243E-02 0.020597 0.438E-04 38.0860
|
|
47 -263.564759 0.305E-03 0.721839 0.235E-02 0.020581 0.429E-04 39.1369
|
|
50 -263.564778 0.298E-03 0.721606 0.229E-02 0.020590 0.422E-04 40.4483
|
|
53 -263.564713 0.279E-03 0.721249 0.213E-02 0.020578 0.397E-04 41.5206
|
|
56 -263.564806 0.272E-03 0.721984 0.208E-02 0.020590 0.383E-04 42.6306
|
|
60 -263.564804 0.264E-03 0.722012 0.202E-02 0.020588 0.370E-04 43.6885
|
|
63 -263.564848 0.248E-03 0.722475 0.190E-02 0.020592 0.350E-04 44.8277
|
|
69 -263.564794 0.232E-03 0.722051 0.177E-02 0.020585 0.328E-04 46.3050
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
2.060128657148034E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 4.745586 GB ] [ VIRT MEM : 14.574242 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 207.172052 s ] [ CPU TIME: 18772.689137 s ] <<<<< ..
|
|
|
|
* Number of generators 81920
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 4.745586 GB ] [ VIRT MEM : 14.574242 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 207.174924 s ] [ CPU TIME: 18772.800321 s ] <<<<< ..
|
|
|
|
* Number of selectors 81920
|
|
* pt2_n_tasks_max 9
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8639971134229464
|
|
|
|
Summary at N_det = 81920
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.44708418
|
|
# PT2 -0.11782880 0.00022713
|
|
# rPT2 -0.11545037 0.00022255
|
|
#
|
|
# E+PT2 -263.56491298 0.00022713
|
|
# E+rPT2 -263.56253455 0.00022255
|
|
# ============ =============================
|
|
|
|
N_det = 81920
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 5.179176006413215E-003
|
|
E = -263.447084184364
|
|
Variance = 0.722913050928478 +/- 1.709411694161271E-003
|
|
PT norm = 0.143531482858223 +/- 1.134263017975602E-004
|
|
PT2 = -0.117828795129259 +/- 2.271304082561085E-004
|
|
rPT2 = -0.115450368992854 +/- 2.225456809084679E-004
|
|
E+PT2 = -263.564912979494 +/- 2.271304082561085E-004
|
|
E+rPT2 = -263.562534553357 +/- 2.225456809084679E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.58506273826
|
|
Vee = 296.688162792090
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.198275541360
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1329 -263.60295535
|
|
-0.1541 -263.60569732
|
|
-0.1816 -263.60578127
|
|
-0.2151 -263.60570780
|
|
-0.2527 -263.60514622
|
|
-0.2953 -263.60290049
|
|
-0.3397 -263.59973203
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 25243
|
|
* Number of unique beta determinants 25243
|
|
|
|
.. >>>>> [ RES MEM : 4.761097 GB ] [ VIRT MEM : 14.574242 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 229.751979 s ] [ CPU TIME: 18986.290248 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 163840
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 0.3621345907449722
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.4470841844 0.005179 0.395E-02
|
|
1 -263.4661853337 0.004899 0.297E-03
|
|
2 -263.4665341091 0.004960 0.262E-04
|
|
3 -263.4665888265 0.005010 0.158E-05
|
|
4 -263.4665940024 0.005025 0.181E-06
|
|
5 -263.4665945260 0.005028 0.193E-07
|
|
6 -263.4665945845 0.005031 0.202E-08
|
|
7 -263.4665945908 0.005032 0.192E-09
|
|
8 -263.4665945914 0.005032 0.158E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.914890 GB ] [ VIRT MEM : 14.771030 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 391.070620 s ] [ CPU TIME: 19419.075234 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.841682 GB ] [ VIRT MEM : 14.652859 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 391.080980 s ] [ CPU TIME: 19420.403217 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.4665945913777
|
|
* S^2 of state 1 0.5032000802583208E-02
|
|
* Saved determinants 163840
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 4.755985 GB ] [ VIRT MEM : 14.574242 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 396.084759 s ] [ CPU TIME: 19600.979586 s ] <<<<< ..
|
|
|
|
* Number of generators 163840
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 4.759434 GB ] [ VIRT MEM : 14.574242 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 396.179656 s ] [ CPU TIME: 19612.624217 s ] <<<<< ..
|
|
|
|
* Number of selectors 163840
|
|
* pt2_n_tasks_max 17
|
|
* PT2 Energy denominator -263.4665945913777
|
|
|
|
.. >>>>> [ RES MEM : 4.782516 GB ] [ VIRT MEM : 14.594757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 396.225402 s ] [ CPU TIME: 19618.478651 s ] <<<<< ..
|
|
|
|
* Number of generators 163840
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 4.782516 GB ] [ VIRT MEM : 14.594757 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 396.227883 s ] [ CPU TIME: 19618.797600 s ] <<<<< ..
|
|
|
|
* Number of selectors 163840
|
|
* pt2_n_tasks_max 17
|
|
* Number of tasks 191122
|
|
* Number of fragmented tasks 7274
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 3.154310341179371
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.571244 0.284E-02 0.669059 0.159E-01 0.017471 0.498E-03 33.8798
|
|
4 -263.570924 0.202E-02 0.667107 0.121E-01 0.017410 0.336E-03 39.0590
|
|
5 -263.570935 0.152E-02 0.665679 0.914E-02 0.017452 0.258E-03 43.4473
|
|
6 -263.570756 0.124E-02 0.663751 0.753E-02 0.017444 0.208E-03 47.8801
|
|
7 -263.570991 0.107E-02 0.664950 0.643E-02 0.017489 0.180E-03 51.2368
|
|
8 -263.571504 0.107E-02 0.668027 0.672E-02 0.017578 0.177E-03 55.6633
|
|
9 -263.571370 0.971E-03 0.667158 0.637E-02 0.017552 0.158E-03 59.6391
|
|
10 -263.570818 0.104E-02 0.662740 0.737E-02 0.017479 0.160E-03 60.7475
|
|
11 -263.570860 0.912E-03 0.662099 0.637E-02 0.017506 0.142E-03 62.0399
|
|
12 -263.570584 0.877E-03 0.660009 0.618E-02 0.017470 0.135E-03 64.2176
|
|
13 -263.570340 0.836E-03 0.659137 0.582E-02 0.017415 0.130E-03 65.8508
|
|
14 -263.570295 0.777E-03 0.659252 0.556E-02 0.017399 0.117E-03 69.4393
|
|
15 -263.570023 0.774E-03 0.657264 0.555E-02 0.017359 0.116E-03 70.9645
|
|
17 -263.570062 0.673E-03 0.657467 0.477E-02 0.017362 0.104E-03 72.0795
|
|
18 -263.570047 0.634E-03 0.656813 0.455E-02 0.017372 0.980E-04 74.1566
|
|
19 -263.569979 0.601E-03 0.656419 0.433E-02 0.017360 0.947E-04 77.1627
|
|
20 -263.570085 0.579E-03 0.657238 0.416E-02 0.017379 0.902E-04 80.0010
|
|
22 -263.570253 0.539E-03 0.658021 0.381E-02 0.017413 0.854E-04 82.0359
|
|
24 -263.570055 0.544E-03 0.656776 0.373E-02 0.017379 0.881E-04 84.8648
|
|
25 -263.570186 0.538E-03 0.657768 0.371E-02 0.017400 0.870E-04 85.9825
|
|
27 -263.570289 0.510E-03 0.659108 0.355E-02 0.017401 0.810E-04 89.6322
|
|
28 -263.570320 0.492E-03 0.659738 0.348E-02 0.017398 0.781E-04 92.0368
|
|
29 -263.570306 0.470E-03 0.659679 0.335E-02 0.017396 0.736E-04 94.1031
|
|
30 -263.570395 0.460E-03 0.660484 0.327E-02 0.017404 0.715E-04 96.3647
|
|
32 -263.570316 0.432E-03 0.660023 0.305E-02 0.017390 0.680E-04 99.1762
|
|
33 -263.570287 0.420E-03 0.660044 0.296E-02 0.017382 0.664E-04 100.2031
|
|
34 -263.570285 0.418E-03 0.659861 0.293E-02 0.017385 0.662E-04 102.2494
|
|
35 -263.570265 0.407E-03 0.659621 0.286E-02 0.017383 0.643E-04 103.3708
|
|
37 -263.570125 0.399E-03 0.658536 0.287E-02 0.017365 0.616E-04 105.3335
|
|
39 -263.570363 0.411E-03 0.660201 0.299E-02 0.017401 0.618E-04 106.3760
|
|
40 -263.570353 0.397E-03 0.660232 0.288E-02 0.017397 0.603E-04 107.8298
|
|
41 -263.570287 0.393E-03 0.659713 0.286E-02 0.017388 0.595E-04 109.6159
|
|
42 -263.570282 0.383E-03 0.659839 0.279E-02 0.017384 0.582E-04 111.1884
|
|
43 -263.570273 0.382E-03 0.659987 0.281E-02 0.017378 0.571E-04 112.5502
|
|
45 -263.570221 0.359E-03 0.659876 0.267E-02 0.017366 0.536E-04 114.3741
|
|
47 -263.570152 0.358E-03 0.659291 0.277E-02 0.017358 0.518E-04 115.9766
|
|
49 -263.570257 0.363E-03 0.660011 0.279E-02 0.017373 0.527E-04 117.5008
|
|
50 -263.570270 0.356E-03 0.660105 0.274E-02 0.017375 0.516E-04 118.9782
|
|
52 -263.570193 0.352E-03 0.659541 0.267E-02 0.017365 0.510E-04 120.5554
|
|
53 -263.570100 0.357E-03 0.658803 0.273E-02 0.017353 0.515E-04 121.7617
|
|
55 -263.570136 0.346E-03 0.659130 0.266E-02 0.017356 0.494E-04 123.0963
|
|
58 -263.570072 0.326E-03 0.658706 0.248E-02 0.017346 0.467E-04 124.4957
|
|
61 -263.569924 0.322E-03 0.657468 0.245E-02 0.017328 0.456E-04 125.9094
|
|
62 -263.569926 0.317E-03 0.657457 0.241E-02 0.017329 0.449E-04 126.9408
|
|
64 -263.569889 0.309E-03 0.657228 0.235E-02 0.017323 0.438E-04 128.2783
|
|
68 -263.569778 0.293E-03 0.656318 0.227E-02 0.017309 0.408E-04 130.1001
|
|
70 -263.569779 0.286E-03 0.656329 0.223E-02 0.017308 0.398E-04 131.3360
|
|
71 -263.569770 0.281E-03 0.656183 0.219E-02 0.017310 0.389E-04 132.5064
|
|
74 -263.569730 0.272E-03 0.655994 0.211E-02 0.017302 0.379E-04 133.9876
|
|
76 -263.569810 0.271E-03 0.656514 0.210E-02 0.017314 0.373E-04 134.9884
|
|
78 -263.569808 0.266E-03 0.656466 0.206E-02 0.017315 0.368E-04 136.8221
|
|
80 -263.569863 0.263E-03 0.656885 0.204E-02 0.017322 0.364E-04 138.3569
|
|
83 -263.569866 0.267E-03 0.656821 0.207E-02 0.017325 0.366E-04 139.4288
|
|
85 -263.569860 0.262E-03 0.656804 0.205E-02 0.017323 0.356E-04 140.8738
|
|
86 -263.569854 0.259E-03 0.656737 0.203E-02 0.017323 0.351E-04 141.9314
|
|
89 -263.569845 0.250E-03 0.656534 0.196E-02 0.017324 0.340E-04 143.5456
|
|
91 -263.569808 0.248E-03 0.656297 0.195E-02 0.017319 0.337E-04 144.6464
|
|
93 -263.569889 0.255E-03 0.656749 0.199E-02 0.017333 0.346E-04 145.9981
|
|
96 -263.569898 0.254E-03 0.656755 0.198E-02 0.017335 0.345E-04 147.1189
|
|
98 -263.569868 0.256E-03 0.656539 0.198E-02 0.017331 0.350E-04 148.1516
|
|
101 -263.569852 0.252E-03 0.656425 0.195E-02 0.017329 0.345E-04 149.2818
|
|
103 -263.569815 0.250E-03 0.656147 0.193E-02 0.017323 0.342E-04 150.3658
|
|
105 -263.569797 0.245E-03 0.656092 0.191E-02 0.017320 0.333E-04 151.9008
|
|
110 -263.569742 0.240E-03 0.655711 0.186E-02 0.017312 0.328E-04 153.3140
|
|
111 -263.569750 0.238E-03 0.655819 0.185E-02 0.017313 0.325E-04 154.3180
|
|
114 -263.569821 0.243E-03 0.656401 0.190E-02 0.017322 0.327E-04 155.4609
|
|
118 -263.569868 0.237E-03 0.656748 0.188E-02 0.017328 0.317E-04 156.9506
|
|
120 -263.569840 0.235E-03 0.656536 0.185E-02 0.017324 0.315E-04 158.0620
|
|
123 -263.569857 0.231E-03 0.656698 0.182E-02 0.017326 0.309E-04 159.9990
|
|
125 -263.569863 0.227E-03 0.656753 0.179E-02 0.017327 0.304E-04 161.5788
|
|
126 -263.569825 0.225E-03 0.656453 0.177E-02 0.017322 0.303E-04 162.7496
|
|
129 -263.569878 0.225E-03 0.656913 0.177E-02 0.017328 0.304E-04 163.7874
|
|
132 -263.569872 0.222E-03 0.656815 0.174E-02 0.017328 0.298E-04 164.7993
|
|
135 -263.569876 0.217E-03 0.656860 0.171E-02 0.017328 0.292E-04 165.9892
|
|
137 -263.569900 0.216E-03 0.657080 0.171E-02 0.017330 0.290E-04 167.3271
|
|
139 -263.569893 0.216E-03 0.656984 0.170E-02 0.017330 0.290E-04 168.5838
|
|
142 -263.569923 0.212E-03 0.657195 0.167E-02 0.017335 0.287E-04 169.6465
|
|
144 -263.569909 0.211E-03 0.657039 0.166E-02 0.017334 0.284E-04 170.7496
|
|
147 -263.569925 0.204E-03 0.657219 0.161E-02 0.017335 0.273E-04 172.3750
|
|
149 -263.569895 0.202E-03 0.656969 0.160E-02 0.017331 0.271E-04 173.4471
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.733339187758343E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 5.084663 GB ] [ VIRT MEM : 14.844372 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 570.767797 s ] [ CPU TIME: 41834.762138 s ] <<<<< ..
|
|
|
|
* Number of generators 163840
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 5.084663 GB ] [ VIRT MEM : 14.844372 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 570.770970 s ] [ CPU TIME: 41834.765192 s ] <<<<< ..
|
|
|
|
* Number of selectors 163840
|
|
* pt2_n_tasks_max 17
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8811512682395906
|
|
|
|
Summary at N_det = 163840
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.46659459
|
|
# PT2 -0.10331629 0.00020158
|
|
# rPT2 -0.10155598 0.00019815
|
|
#
|
|
# E+PT2 -263.56991088 0.00020158
|
|
# E+rPT2 -263.56815057 0.00019815
|
|
# ============ =============================
|
|
|
|
N_det = 163840
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 5.032000802583208E-003
|
|
E = -263.466594591378
|
|
Variance = 0.657079747457142 +/- 1.595270884624587E-003
|
|
PT norm = 0.131656340058439 +/- 1.024261194254844E-004
|
|
PT2 = -0.103316285641149 +/- 2.015840560037619E-004
|
|
rPT2 = -0.101555976109729 +/- 1.981494538695125E-004
|
|
E+PT2 = -263.569910877019 +/- 2.015840560037619E-004
|
|
E+rPT2 = -263.568150567487 +/- 1.981494538695125E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.58330363019
|
|
Vee = 296.642432448902
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.222736369466
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1155 -263.60919877
|
|
-0.1329 -263.60588498
|
|
-0.1541 -263.60636773
|
|
-0.1816 -263.60617859
|
|
-0.2151 -263.60599853
|
|
-0.2527 -263.60548511
|
|
-0.2953 -263.60360857
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 44051
|
|
* Number of unique beta determinants 44050
|
|
|
|
.. >>>>> [ RES MEM : 5.201267 GB ] [ VIRT MEM : 14.946548 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 617.158977 s ] [ CPU TIME: 42104.843306 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 327680
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 0.6903487294912338
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.4665945914 0.005032 0.325E-02
|
|
1 -263.4832456058 0.004727 0.296E-03
|
|
2 -263.4835709846 0.004799 0.212E-04
|
|
3 -263.4836208379 0.004850 0.180E-05
|
|
4 -263.4836265986 0.004874 0.269E-06
|
|
5 -263.4836273820 0.004881 0.332E-07
|
|
6 -263.4836274835 0.004884 0.398E-08
|
|
7 -263.4836274962 0.004885 0.410E-09
|
|
8 -263.4836274976 0.004885 0.407E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.500027 GB ] [ VIRT MEM : 15.338650 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1018.313856 s ] [ CPU TIME: 42837.602093 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.197258 GB ] [ VIRT MEM : 14.946548 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1018.347952 s ] [ CPU TIME: 42841.964199 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.4836274976310
|
|
* S^2 of state 1 0.4885409252704473E-02
|
|
* Saved determinants 327680
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 5.187222 GB ] [ VIRT MEM : 14.946548 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1025.903393 s ] [ CPU TIME: 43036.123486 s ] <<<<< ..
|
|
|
|
* Number of generators 327680
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 5.194252 GB ] [ VIRT MEM : 14.946548 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1026.151008 s ] [ CPU TIME: 43065.392999 s ] <<<<< ..
|
|
|
|
* Number of selectors 327680
|
|
* pt2_n_tasks_max 33
|
|
* PT2 Energy denominator -263.4836274976310
|
|
|
|
.. >>>>> [ RES MEM : 5.234112 GB ] [ VIRT MEM : 14.986595 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1026.270091 s ] [ CPU TIME: 43080.636571 s ] <<<<< ..
|
|
|
|
* Number of generators 327680
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 5.235153 GB ] [ VIRT MEM : 14.986595 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1026.275598 s ] [ CPU TIME: 43081.339772 s ] <<<<< ..
|
|
|
|
* Number of selectors 327680
|
|
* pt2_n_tasks_max 33
|
|
* Number of tasks 372276
|
|
* Number of fragmented tasks 8139
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 6.298236413300037
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.573140 0.260E-02 0.583175 0.233E-01 0.014565 0.292E-03 76.6127
|
|
4 -263.574236 0.213E-02 0.592413 0.185E-01 0.014693 0.246E-03 87.6359
|
|
5 -263.574147 0.162E-02 0.592257 0.139E-01 0.014678 0.188E-03 97.6175
|
|
6 -263.575249 0.175E-02 0.599699 0.138E-01 0.014844 0.233E-03 108.1296
|
|
7 -263.574979 0.150E-02 0.598109 0.117E-01 0.014807 0.199E-03 116.7007
|
|
8 -263.574672 0.131E-02 0.596858 0.977E-02 0.014743 0.188E-03 125.7493
|
|
9 -263.574545 0.115E-02 0.595538 0.874E-02 0.014732 0.163E-03 134.6461
|
|
10 -263.574191 0.109E-02 0.592766 0.842E-02 0.014684 0.151E-03 137.6653
|
|
11 -263.574620 0.107E-02 0.595250 0.810E-02 0.014762 0.155E-03 139.5247
|
|
12 -263.574731 0.979E-03 0.596281 0.745E-02 0.014770 0.142E-03 145.3519
|
|
13 -263.575038 0.935E-03 0.599370 0.735E-02 0.014801 0.133E-03 148.0371
|
|
14 -263.574940 0.890E-03 0.599028 0.683E-02 0.014778 0.130E-03 154.9676
|
|
15 -263.574825 0.835E-03 0.598551 0.637E-02 0.014751 0.124E-03 158.4361
|
|
17 -263.574840 0.742E-03 0.598789 0.561E-02 0.014749 0.111E-03 161.3206
|
|
18 -263.574748 0.722E-03 0.598210 0.541E-02 0.014734 0.108E-03 164.7923
|
|
19 -263.574862 0.692E-03 0.599204 0.521E-02 0.014746 0.103E-03 172.0160
|
|
20 -263.575074 0.700E-03 0.600857 0.528E-02 0.014777 0.103E-03 178.1661
|
|
21 -263.574957 0.676E-03 0.599984 0.510E-02 0.014760 0.996E-04 179.8912
|
|
22 -263.575120 0.665E-03 0.601287 0.503E-02 0.014781 0.972E-04 181.6884
|
|
23 -263.574945 0.647E-03 0.599966 0.489E-02 0.014759 0.950E-04 184.0373
|
|
24 -263.575040 0.626E-03 0.600266 0.469E-02 0.014781 0.936E-04 187.4571
|
|
25 -263.575072 0.608E-03 0.600190 0.458E-02 0.014794 0.895E-04 190.0754
|
|
26 -263.575020 0.586E-03 0.599772 0.442E-02 0.014788 0.861E-04 191.3408
|
|
27 -263.575247 0.608E-03 0.601566 0.462E-02 0.014817 0.880E-04 197.0847
|
|
28 -263.575199 0.589E-03 0.601085 0.446E-02 0.014813 0.850E-04 202.2848
|
|
29 -263.575009 0.600E-03 0.599794 0.449E-02 0.014784 0.872E-04 207.0032
|
|
30 -263.575110 0.591E-03 0.601020 0.460E-02 0.014790 0.836E-04 211.4945
|
|
31 -263.574864 0.619E-03 0.598932 0.487E-02 0.014761 0.855E-04 213.7494
|
|
32 -263.574912 0.601E-03 0.599453 0.475E-02 0.014765 0.829E-04 217.6839
|
|
33 -263.574885 0.583E-03 0.599300 0.460E-02 0.014760 0.805E-04 219.8603
|
|
34 -263.575080 0.585E-03 0.601313 0.479E-02 0.014778 0.785E-04 224.7315
|
|
35 -263.574979 0.577E-03 0.600543 0.471E-02 0.014764 0.775E-04 227.0943
|
|
36 -263.575124 0.586E-03 0.601815 0.484E-02 0.014781 0.775E-04 228.8827
|
|
37 -263.575064 0.573E-03 0.601280 0.474E-02 0.014775 0.756E-04 230.4705
|
|
38 -263.574998 0.560E-03 0.600657 0.465E-02 0.014768 0.734E-04 232.2641
|
|
39 -263.575011 0.546E-03 0.600616 0.453E-02 0.014772 0.715E-04 234.5541
|
|
40 -263.575111 0.541E-03 0.601382 0.448E-02 0.014785 0.710E-04 236.2416
|
|
41 -263.575058 0.535E-03 0.600994 0.443E-02 0.014778 0.701E-04 239.5556
|
|
42 -263.575038 0.522E-03 0.600897 0.432E-02 0.014774 0.685E-04 242.9873
|
|
43 -263.575100 0.514E-03 0.601397 0.425E-02 0.014782 0.674E-04 246.6814
|
|
44 -263.575110 0.497E-03 0.601443 0.411E-02 0.014784 0.652E-04 247.9411
|
|
45 -263.575056 0.489E-03 0.601077 0.404E-02 0.014777 0.642E-04 249.7508
|
|
46 -263.575004 0.481E-03 0.600588 0.398E-02 0.014771 0.630E-04 251.1254
|
|
47 -263.574956 0.471E-03 0.600140 0.388E-02 0.014765 0.620E-04 254.7160
|
|
49 -263.574864 0.459E-03 0.599565 0.377E-02 0.014750 0.607E-04 256.7599
|
|
50 -263.574915 0.454E-03 0.599873 0.372E-02 0.014759 0.602E-04 260.3834
|
|
51 -263.574855 0.450E-03 0.599381 0.368E-02 0.014752 0.595E-04 261.6864
|
|
52 -263.574748 0.454E-03 0.598661 0.368E-02 0.014735 0.607E-04 263.3743
|
|
54 -263.574715 0.441E-03 0.598391 0.359E-02 0.014731 0.588E-04 266.3222
|
|
55 -263.574721 0.433E-03 0.598284 0.353E-02 0.014735 0.579E-04 267.5222
|
|
56 -263.574755 0.422E-03 0.598567 0.340E-02 0.014738 0.570E-04 271.0403
|
|
60 -263.574910 0.400E-03 0.599567 0.323E-02 0.014763 0.538E-04 272.7834
|
|
61 -263.574939 0.394E-03 0.599735 0.318E-02 0.014768 0.531E-04 274.1517
|
|
62 -263.574996 0.395E-03 0.600082 0.318E-02 0.014778 0.533E-04 275.2223
|
|
63 -263.574979 0.389E-03 0.599862 0.314E-02 0.014777 0.525E-04 277.6181
|
|
64 -263.575022 0.386E-03 0.600214 0.311E-02 0.014782 0.520E-04 278.7217
|
|
67 -263.574986 0.388E-03 0.599969 0.313E-02 0.014777 0.520E-04 280.1334
|
|
68 -263.574999 0.382E-03 0.600157 0.309E-02 0.014776 0.512E-04 282.0359
|
|
69 -263.574950 0.380E-03 0.599779 0.307E-02 0.014770 0.508E-04 283.9764
|
|
71 -263.574928 0.371E-03 0.599674 0.300E-02 0.014766 0.495E-04 286.5261
|
|
73 -263.574892 0.362E-03 0.599366 0.293E-02 0.014761 0.486E-04 288.1117
|
|
74 -263.574862 0.367E-03 0.599132 0.295E-02 0.014758 0.493E-04 289.4261
|
|
75 -263.574840 0.362E-03 0.598973 0.291E-02 0.014755 0.487E-04 290.7356
|
|
76 -263.574846 0.358E-03 0.599014 0.288E-02 0.014756 0.481E-04 292.9790
|
|
77 -263.574777 0.360E-03 0.598561 0.287E-02 0.014745 0.486E-04 294.1242
|
|
78 -263.574742 0.357E-03 0.598253 0.285E-02 0.014741 0.481E-04 295.7379
|
|
80 -263.574762 0.349E-03 0.598510 0.277E-02 0.014741 0.473E-04 298.8824
|
|
81 -263.574803 0.347E-03 0.598935 0.277E-02 0.014746 0.469E-04 299.9432
|
|
82 -263.574820 0.346E-03 0.599132 0.277E-02 0.014747 0.465E-04 301.4075
|
|
84 -263.574760 0.340E-03 0.598635 0.272E-02 0.014739 0.457E-04 303.2244
|
|
85 -263.574800 0.339E-03 0.598892 0.270E-02 0.014745 0.456E-04 304.4102
|
|
86 -263.574817 0.335E-03 0.598978 0.267E-02 0.014749 0.452E-04 306.0516
|
|
87 -263.574803 0.331E-03 0.598813 0.265E-02 0.014748 0.447E-04 308.4075
|
|
89 -263.574824 0.329E-03 0.599028 0.263E-02 0.014750 0.445E-04 310.1207
|
|
90 -263.574810 0.326E-03 0.598993 0.260E-02 0.014747 0.442E-04 311.3617
|
|
91 -263.574791 0.323E-03 0.598811 0.258E-02 0.014745 0.437E-04 312.5894
|
|
92 -263.574787 0.323E-03 0.598733 0.259E-02 0.014745 0.435E-04 313.9214
|
|
93 -263.574767 0.320E-03 0.598701 0.256E-02 0.014740 0.432E-04 315.6262
|
|
95 -263.574835 0.318E-03 0.599231 0.254E-02 0.014749 0.429E-04 317.0218
|
|
97 -263.574819 0.313E-03 0.599155 0.249E-02 0.014747 0.424E-04 320.2873
|
|
100 -263.574854 0.303E-03 0.599467 0.242E-02 0.014751 0.410E-04 321.8859
|
|
103 -263.574827 0.296E-03 0.599218 0.236E-02 0.014748 0.401E-04 324.9673
|
|
104 -263.574812 0.293E-03 0.599162 0.233E-02 0.014745 0.398E-04 326.8662
|
|
105 -263.574823 0.289E-03 0.599306 0.229E-02 0.014745 0.395E-04 329.3678
|
|
109 -263.574835 0.284E-03 0.599335 0.225E-02 0.014748 0.389E-04 331.3880
|
|
111 -263.574759 0.288E-03 0.598741 0.227E-02 0.014738 0.393E-04 333.0798
|
|
112 -263.574788 0.286E-03 0.598956 0.226E-02 0.014742 0.392E-04 334.2276
|
|
113 -263.574777 0.285E-03 0.598935 0.225E-02 0.014739 0.389E-04 335.7261
|
|
114 -263.574735 0.286E-03 0.598604 0.225E-02 0.014734 0.390E-04 337.0386
|
|
115 -263.574715 0.284E-03 0.598388 0.225E-02 0.014732 0.386E-04 339.4679
|
|
120 -263.574698 0.279E-03 0.598275 0.220E-02 0.014730 0.381E-04 342.2959
|
|
121 -263.574688 0.277E-03 0.598204 0.219E-02 0.014729 0.379E-04 343.4672
|
|
123 -263.574621 0.277E-03 0.597734 0.218E-02 0.014719 0.379E-04 346.7163
|
|
124 -263.574588 0.272E-03 0.597379 0.214E-02 0.014717 0.374E-04 348.3210
|
|
125 -263.574577 0.270E-03 0.597258 0.213E-02 0.014716 0.371E-04 349.4998
|
|
126 -263.574554 0.269E-03 0.597064 0.212E-02 0.014713 0.369E-04 352.3844
|
|
129 -263.574537 0.263E-03 0.596911 0.207E-02 0.014711 0.361E-04 354.3991
|
|
131 -263.574517 0.255E-03 0.596781 0.200E-02 0.014708 0.351E-04 355.7410
|
|
133 -263.574543 0.255E-03 0.596942 0.200E-02 0.014713 0.349E-04 357.1546
|
|
135 -263.574530 0.251E-03 0.596777 0.198E-02 0.014712 0.345E-04 360.4891
|
|
137 -263.574530 0.248E-03 0.596823 0.196E-02 0.014711 0.340E-04 361.7650
|
|
139 -263.574562 0.243E-03 0.597035 0.192E-02 0.014716 0.331E-04 363.2890
|
|
141 -263.574566 0.241E-03 0.597063 0.190E-02 0.014716 0.328E-04 364.7242
|
|
142 -263.574564 0.239E-03 0.597054 0.189E-02 0.014716 0.326E-04 366.0524
|
|
143 -263.574563 0.237E-03 0.597056 0.187E-02 0.014716 0.323E-04 367.7154
|
|
144 -263.574563 0.236E-03 0.597050 0.186E-02 0.014716 0.321E-04 368.7497
|
|
146 -263.574542 0.234E-03 0.596969 0.184E-02 0.014712 0.319E-04 370.1682
|
|
147 -263.574525 0.231E-03 0.596844 0.184E-02 0.014710 0.315E-04 373.2463
|
|
151 -263.574524 0.227E-03 0.596852 0.180E-02 0.014709 0.310E-04 375.9883
|
|
152 -263.574511 0.226E-03 0.596767 0.179E-02 0.014707 0.308E-04 377.3545
|
|
153 -263.574520 0.225E-03 0.596835 0.178E-02 0.014709 0.306E-04 378.8201
|
|
154 -263.574519 0.223E-03 0.596833 0.177E-02 0.014708 0.304E-04 380.3371
|
|
155 -263.574532 0.222E-03 0.596949 0.176E-02 0.014710 0.303E-04 381.4117
|
|
156 -263.574566 0.224E-03 0.597161 0.177E-02 0.014716 0.304E-04 384.2800
|
|
159 -263.574594 0.221E-03 0.597371 0.175E-02 0.014720 0.300E-04 385.6652
|
|
160 -263.574607 0.220E-03 0.597493 0.174E-02 0.014721 0.299E-04 386.9191
|
|
162 -263.574634 0.219E-03 0.597694 0.174E-02 0.014725 0.297E-04 388.5646
|
|
163 -263.574640 0.218E-03 0.597710 0.173E-02 0.014726 0.295E-04 389.8858
|
|
165 -263.574630 0.215E-03 0.597585 0.170E-02 0.014726 0.291E-04 390.9709
|
|
167 -263.574619 0.213E-03 0.597486 0.169E-02 0.014724 0.288E-04 392.4985
|
|
169 -263.574595 0.211E-03 0.597311 0.168E-02 0.014721 0.287E-04 394.5737
|
|
170 -263.574591 0.210E-03 0.597280 0.167E-02 0.014720 0.285E-04 396.3980
|
|
171 -263.574607 0.210E-03 0.597346 0.166E-02 0.014723 0.285E-04 397.4865
|
|
172 -263.574585 0.206E-03 0.597271 0.163E-02 0.014718 0.281E-04 399.7974
|
|
175 -263.574599 0.205E-03 0.597338 0.162E-02 0.014721 0.279E-04 402.1550
|
|
176 -263.574605 0.203E-03 0.597396 0.161E-02 0.014722 0.278E-04 403.2518
|
|
177 -263.574628 0.204E-03 0.597580 0.161E-02 0.014725 0.278E-04 404.9971
|
|
181 -263.574637 0.200E-03 0.597643 0.159E-02 0.014726 0.272E-04 406.9679
|
|
182 -263.574613 0.199E-03 0.597496 0.159E-02 0.014722 0.269E-04 408.5827
|
|
184 -263.574591 0.198E-03 0.597334 0.158E-02 0.014719 0.267E-04 413.1577
|
|
190 -263.574592 0.192E-03 0.597205 0.153E-02 0.014721 0.260E-04 414.2728
|
|
191 -263.574591 0.191E-03 0.597232 0.152E-02 0.014721 0.259E-04 416.1434
|
|
193 -263.574590 0.190E-03 0.597237 0.152E-02 0.014720 0.256E-04 417.3746
|
|
194 -263.574574 0.190E-03 0.597103 0.151E-02 0.014719 0.256E-04 418.6105
|
|
196 -263.574612 0.190E-03 0.597335 0.151E-02 0.014725 0.258E-04 420.2533
|
|
198 -263.574636 0.190E-03 0.597496 0.151E-02 0.014728 0.257E-04 422.1521
|
|
201 -263.574650 0.187E-03 0.597641 0.149E-02 0.014729 0.254E-04 423.5175
|
|
203 -263.574636 0.185E-03 0.597534 0.147E-02 0.014727 0.252E-04 424.9902
|
|
205 -263.574636 0.184E-03 0.597528 0.146E-02 0.014727 0.249E-04 426.4298
|
|
207 -263.574627 0.182E-03 0.597489 0.145E-02 0.014726 0.248E-04 428.3071
|
|
210 -263.574581 0.177E-03 0.597117 0.141E-02 0.014720 0.241E-04 429.5653
|
|
211 -263.574592 0.177E-03 0.597204 0.140E-02 0.014721 0.241E-04 430.5722
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.472077646602672E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 7.997147 GB ] [ VIRT MEM : 18.151268 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1459.515472 s ] [ CPU TIME: 98313.168841 s ] <<<<< ..
|
|
|
|
* Number of generators 327680
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 7.997147 GB ] [ VIRT MEM : 18.151268 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1459.522089 s ] [ CPU TIME: 98313.175349 s ] <<<<< ..
|
|
|
|
* Number of selectors 327680
|
|
* pt2_n_tasks_max 33
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8957205313930074
|
|
|
|
Summary at N_det = 327680
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.48362750
|
|
# PT2 -0.09095976 0.00017542
|
|
# rPT2 -0.08964018 0.00017287
|
|
#
|
|
# E+PT2 -263.57458725 0.00017542
|
|
# E+rPT2 -263.57326768 0.00017287
|
|
# ============ =============================
|
|
|
|
N_det = 327680
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 4.885409252704473E-003
|
|
E = -263.483627497631
|
|
Variance = 0.597184988150418 +/- 1.391191087388981E-003
|
|
PT norm = 0.121329206978480 +/- 9.837304400600732E-005
|
|
PT2 = -9.095975620056637E-002 +/- 1.754170059835580E-004
|
|
rPT2 = -8.964018310273728E-002 +/- 1.728721930721511E-004
|
|
E+PT2 = -263.574587253832 +/- 1.754170059835580E-004
|
|
E+rPT2 = -263.573267680734 +/- 1.728721930721511E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.57996825832
|
|
Vee = 296.599896126429
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.244904413814
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1016 -263.61176272
|
|
-0.1155 -263.61045772
|
|
-0.1329 -263.60785903
|
|
-0.1541 -263.60748064
|
|
-0.1816 -263.60698029
|
|
-0.2151 -263.60661379
|
|
-0.2527 -263.60605422
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 76440
|
|
* Number of unique beta determinants 76433
|
|
|
|
.. >>>>> [ RES MEM : 4.841171 GB ] [ VIRT MEM : 14.543335 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1578.186939 s ] [ CPU TIME: 98724.625821 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 655360
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 1.319340828806162
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.4836274976 0.004885 0.277E-02
|
|
1 -263.4985475708 0.004608 0.211E-03
|
|
2 -263.4988274133 0.004660 0.125E-04
|
|
3 -263.4988613225 0.004699 0.165E-05
|
|
4 -263.4988665025 0.004711 0.221E-06
|
|
5 -263.4988672617 0.004710 0.309E-07
|
|
6 -263.4988673679 0.004710 0.492E-08
|
|
7 -263.4988673834 0.004710 0.648E-09
|
|
8 -263.4988673856 0.004710 0.853E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.437626 GB ] [ VIRT MEM : 15.317310 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2629.512653 s ] [ CPU TIME: 100335.871637 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.832123 GB ] [ VIRT MEM : 14.534584 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2629.571068 s ] [ CPU TIME: 100343.345879 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.4988673856029
|
|
* S^2 of state 1 0.4710002470395367E-02
|
|
* Saved determinants 655360
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 4.817772 GB ] [ VIRT MEM : 14.530857 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2637.421691 s ] [ CPU TIME: 100497.306614 s ] <<<<< ..
|
|
|
|
* Number of generators 655360
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 4.798008 GB ] [ VIRT MEM : 14.497612 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2637.817736 s ] [ CPU TIME: 100547.999506 s ] <<<<< ..
|
|
|
|
* Number of selectors 655360
|
|
* pt2_n_tasks_max 66
|
|
* PT2 Energy denominator -263.4988673856029
|
|
|
|
.. >>>>> [ RES MEM : 4.872185 GB ] [ VIRT MEM : 14.572811 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2638.031609 s ] [ CPU TIME: 100575.372768 s ] <<<<< ..
|
|
|
|
* Number of generators 655360
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 4.872185 GB ] [ VIRT MEM : 14.572811 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2638.040316 s ] [ CPU TIME: 100576.488303 s ] <<<<< ..
|
|
|
|
* Number of selectors 655360
|
|
* pt2_n_tasks_max 66
|
|
* Number of tasks 744077
|
|
* Number of fragmented tasks 9053
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 12.58615487515926
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.576330 0.283E-02 0.516441 0.213E-01 0.012262 0.394E-03 167.1734
|
|
4 -263.577970 0.264E-02 0.530741 0.217E-01 0.012461 0.339E-03 190.0656
|
|
5 -263.577052 0.222E-02 0.524841 0.175E-01 0.012308 0.306E-03 210.2680
|
|
6 -263.577639 0.189E-02 0.531203 0.156E-01 0.012349 0.250E-03 232.6585
|
|
7 -263.578719 0.196E-02 0.539582 0.160E-01 0.012501 0.259E-03 247.6955
|
|
8 -263.579127 0.174E-02 0.541559 0.139E-01 0.012578 0.236E-03 268.0937
|
|
9 -263.578932 0.156E-02 0.540185 0.125E-01 0.012552 0.211E-03 287.9027
|
|
10 -263.578395 0.149E-02 0.536313 0.119E-01 0.012475 0.201E-03 292.8306
|
|
11 -263.578433 0.135E-02 0.535756 0.107E-01 0.012499 0.183E-03 299.0368
|
|
12 -263.578407 0.123E-02 0.534611 0.100E-01 0.012514 0.164E-03 309.4501
|
|
13 -263.578328 0.113E-02 0.534067 0.922E-02 0.012500 0.151E-03 315.2203
|
|
14 -263.578061 0.106E-02 0.531826 0.856E-02 0.012469 0.141E-03 326.9115
|
|
15 -263.578271 0.100E-02 0.533846 0.822E-02 0.012489 0.133E-03 335.4099
|
|
17 -263.578367 0.887E-03 0.534559 0.729E-02 0.012504 0.117E-03 342.1578
|
|
18 -263.578201 0.852E-03 0.533240 0.700E-02 0.012481 0.113E-03 349.1486
|
|
19 -263.578131 0.802E-03 0.532362 0.667E-02 0.012477 0.105E-03 365.1358
|
|
20 -263.578126 0.760E-03 0.532880 0.634E-02 0.012465 0.101E-03 378.0432
|
|
21 -263.578247 0.723E-03 0.534320 0.604E-02 0.012472 0.958E-04 380.1426
|
|
22 -263.578184 0.692E-03 0.534143 0.576E-02 0.012459 0.922E-04 385.2519
|
|
23 -263.578126 0.663E-03 0.533308 0.556E-02 0.012458 0.881E-04 389.9543
|
|
24 -263.578105 0.620E-03 0.533315 0.509E-02 0.012451 0.846E-04 400.0898
|
|
25 -263.578231 0.608E-03 0.534348 0.499E-02 0.012469 0.831E-04 403.7827
|
|
26 -263.578186 0.585E-03 0.534338 0.479E-02 0.012457 0.808E-04 406.3409
|
|
27 -263.578267 0.561E-03 0.535187 0.462E-02 0.012462 0.768E-04 421.2731
|
|
28 -263.578150 0.553E-03 0.534568 0.449E-02 0.012442 0.768E-04 433.6755
|
|
29 -263.578037 0.551E-03 0.533580 0.450E-02 0.012428 0.758E-04 443.9962
|
|
30 -263.578027 0.538E-03 0.533678 0.448E-02 0.012426 0.724E-04 456.1735
|
|
31 -263.577855 0.544E-03 0.532372 0.450E-02 0.012402 0.731E-04 458.3078
|
|
32 -263.577834 0.524E-03 0.532282 0.434E-02 0.012397 0.705E-04 466.7593
|
|
33 -263.577871 0.509E-03 0.532758 0.423E-02 0.012399 0.683E-04 471.4021
|
|
34 -263.577865 0.494E-03 0.532448 0.411E-02 0.012402 0.664E-04 481.6137
|
|
35 -263.577926 0.479E-03 0.533116 0.403E-02 0.012407 0.641E-04 485.1338
|
|
36 -263.577895 0.466E-03 0.532939 0.392E-02 0.012402 0.626E-04 491.3033
|
|
37 -263.577851 0.461E-03 0.532673 0.384E-02 0.012395 0.622E-04 493.9035
|
|
38 -263.577773 0.455E-03 0.531968 0.380E-02 0.012386 0.611E-04 496.4936
|
|
39 -263.577820 0.443E-03 0.532431 0.377E-02 0.012391 0.584E-04 500.2859
|
|
40 -263.577802 0.432E-03 0.532333 0.368E-02 0.012388 0.570E-04 504.8959
|
|
41 -263.577715 0.431E-03 0.531674 0.364E-02 0.012376 0.568E-04 511.5941
|
|
42 -263.577725 0.420E-03 0.531883 0.355E-02 0.012375 0.554E-04 519.0929
|
|
43 -263.577837 0.422E-03 0.532727 0.355E-02 0.012389 0.556E-04 526.9997
|
|
44 -263.578017 0.450E-03 0.534121 0.374E-02 0.012414 0.596E-04 528.7896
|
|
45 -263.577905 0.455E-03 0.533128 0.379E-02 0.012401 0.596E-04 532.9984
|
|
46 -263.577761 0.461E-03 0.531968 0.379E-02 0.012383 0.607E-04 534.3899
|
|
47 -263.577803 0.453E-03 0.532212 0.372E-02 0.012391 0.598E-04 543.7154
|
|
49 -263.577683 0.443E-03 0.531548 0.362E-02 0.012369 0.586E-04 547.4172
|
|
50 -263.577705 0.429E-03 0.531717 0.349E-02 0.012372 0.567E-04 553.3094
|
|
51 -263.577716 0.420E-03 0.531888 0.343E-02 0.012373 0.556E-04 557.4489
|
|
52 -263.577697 0.412E-03 0.531660 0.337E-02 0.012372 0.545E-04 559.3109
|
|
53 -263.577753 0.412E-03 0.532184 0.332E-02 0.012378 0.550E-04 561.2778
|
|
54 -263.577826 0.411E-03 0.532790 0.331E-02 0.012387 0.548E-04 565.7811
|
|
55 -263.577800 0.404E-03 0.532423 0.327E-02 0.012386 0.538E-04 567.5206
|
|
56 -263.577780 0.397E-03 0.532241 0.322E-02 0.012384 0.529E-04 569.3268
|
|
58 -263.577782 0.392E-03 0.532384 0.316E-02 0.012381 0.525E-04 573.9394
|
|
60 -263.577669 0.389E-03 0.531647 0.311E-02 0.012364 0.525E-04 576.3074
|
|
61 -263.577736 0.388E-03 0.532204 0.311E-02 0.012372 0.524E-04 578.4686
|
|
62 -263.577792 0.386E-03 0.532620 0.309E-02 0.012379 0.520E-04 581.0296
|
|
63 -263.577889 0.390E-03 0.533639 0.313E-02 0.012387 0.525E-04 585.2993
|
|
65 -263.577907 0.387E-03 0.533736 0.311E-02 0.012390 0.519E-04 587.4247
|
|
67 -263.577912 0.377E-03 0.533824 0.303E-02 0.012392 0.506E-04 589.2625
|
|
68 -263.578010 0.384E-03 0.534842 0.315E-02 0.012401 0.506E-04 592.0979
|
|
69 -263.578143 0.401E-03 0.536010 0.332E-02 0.012416 0.522E-04 596.7449
|
|
71 -263.578115 0.393E-03 0.535914 0.325E-02 0.012410 0.512E-04 601.6737
|
|
73 -263.578173 0.389E-03 0.536169 0.322E-02 0.012421 0.508E-04 603.1219
|
|
74 -263.578161 0.384E-03 0.536167 0.317E-02 0.012418 0.502E-04 607.5850
|
|
75 -263.578173 0.379E-03 0.536318 0.313E-02 0.012418 0.495E-04 609.5260
|
|
76 -263.578144 0.375E-03 0.536055 0.310E-02 0.012415 0.490E-04 611.7763
|
|
77 -263.578060 0.374E-03 0.535380 0.306E-02 0.012404 0.495E-04 616.1787
|
|
78 -263.578057 0.369E-03 0.535419 0.302E-02 0.012403 0.489E-04 620.9943
|
|
80 -263.578056 0.363E-03 0.535225 0.298E-02 0.012406 0.479E-04 625.2241
|
|
82 -263.578194 0.369E-03 0.536278 0.302E-02 0.012425 0.486E-04 630.0738
|
|
84 -263.578185 0.363E-03 0.536300 0.298E-02 0.012422 0.478E-04 634.6303
|
|
85 -263.578202 0.359E-03 0.536462 0.295E-02 0.012424 0.472E-04 635.8972
|
|
86 -263.578193 0.355E-03 0.536399 0.292E-02 0.012423 0.467E-04 639.6535
|
|
87 -263.578179 0.351E-03 0.536287 0.290E-02 0.012420 0.460E-04 642.1274
|
|
89 -263.578146 0.345E-03 0.536062 0.284E-02 0.012416 0.453E-04 645.2394
|
|
90 -263.578092 0.346E-03 0.535627 0.284E-02 0.012409 0.453E-04 646.3962
|
|
91 -263.578080 0.341E-03 0.535507 0.281E-02 0.012408 0.445E-04 651.0721
|
|
92 -263.578073 0.338E-03 0.535449 0.278E-02 0.012407 0.440E-04 654.0100
|
|
93 -263.578112 0.336E-03 0.535749 0.277E-02 0.012412 0.439E-04 656.0653
|
|
95 -263.578114 0.332E-03 0.535865 0.275E-02 0.012411 0.433E-04 658.6250
|
|
96 -263.578173 0.334E-03 0.536366 0.276E-02 0.012418 0.435E-04 661.1470
|
|
97 -263.578172 0.331E-03 0.536395 0.273E-02 0.012418 0.430E-04 664.9010
|
|
98 -263.578182 0.327E-03 0.536486 0.271E-02 0.012419 0.424E-04 666.2265
|
|
100 -263.578218 0.321E-03 0.536784 0.266E-02 0.012423 0.417E-04 667.9678
|
|
101 -263.578259 0.321E-03 0.537061 0.265E-02 0.012429 0.417E-04 669.3943
|
|
103 -263.578256 0.316E-03 0.537012 0.261E-02 0.012430 0.413E-04 673.5309
|
|
104 -263.578289 0.315E-03 0.537335 0.260E-02 0.012433 0.410E-04 678.2109
|
|
105 -263.578255 0.311E-03 0.537008 0.258E-02 0.012430 0.405E-04 680.9566
|
|
107 -263.578232 0.306E-03 0.536789 0.253E-02 0.012427 0.398E-04 682.9501
|
|
109 -263.578266 0.304E-03 0.537060 0.251E-02 0.012432 0.397E-04 685.0417
|
|
110 -263.578207 0.307E-03 0.536571 0.253E-02 0.012424 0.400E-04 686.4395
|
|
111 -263.578269 0.311E-03 0.537044 0.256E-02 0.012433 0.406E-04 690.8684
|
|
113 -263.578348 0.309E-03 0.537761 0.256E-02 0.012442 0.402E-04 693.9871
|
|
114 -263.578321 0.308E-03 0.537547 0.254E-02 0.012439 0.400E-04 696.9840
|
|
115 -263.578319 0.305E-03 0.537509 0.252E-02 0.012439 0.397E-04 699.3856
|
|
117 -263.578314 0.300E-03 0.537385 0.249E-02 0.012439 0.390E-04 700.6802
|
|
118 -263.578277 0.300E-03 0.537062 0.249E-02 0.012435 0.389E-04 702.0773
|
|
119 -263.578291 0.298E-03 0.537158 0.247E-02 0.012437 0.386E-04 703.2948
|
|
120 -263.578314 0.296E-03 0.537284 0.245E-02 0.012441 0.385E-04 706.6671
|
|
122 -263.578333 0.295E-03 0.537442 0.244E-02 0.012443 0.383E-04 709.9359
|
|
123 -263.578337 0.294E-03 0.537358 0.242E-02 0.012446 0.384E-04 713.3957
|
|
124 -263.578371 0.294E-03 0.537610 0.242E-02 0.012450 0.383E-04 717.5544
|
|
125 -263.578349 0.292E-03 0.537425 0.241E-02 0.012447 0.381E-04 726.8965
|
|
128 -263.578305 0.288E-03 0.537130 0.237E-02 0.012440 0.376E-04 728.6889
|
|
129 -263.578338 0.288E-03 0.537424 0.237E-02 0.012444 0.375E-04 730.5113
|
|
131 -263.578330 0.281E-03 0.537421 0.232E-02 0.012441 0.367E-04 732.6338
|
|
132 -263.578342 0.280E-03 0.537478 0.230E-02 0.012444 0.365E-04 733.7721
|
|
134 -263.578387 0.278E-03 0.537789 0.228E-02 0.012451 0.363E-04 736.1743
|
|
136 -263.578422 0.275E-03 0.538081 0.226E-02 0.012455 0.359E-04 739.9339
|
|
137 -263.578402 0.274E-03 0.537899 0.225E-02 0.012453 0.357E-04 743.2270
|
|
138 -263.578398 0.272E-03 0.537927 0.224E-02 0.012451 0.355E-04 745.6232
|
|
139 -263.578411 0.270E-03 0.538069 0.223E-02 0.012452 0.352E-04 747.1984
|
|
141 -263.578331 0.266E-03 0.537441 0.220E-02 0.012442 0.346E-04 749.0572
|
|
142 -263.578311 0.265E-03 0.537286 0.219E-02 0.012439 0.345E-04 752.0805
|
|
143 -263.578307 0.263E-03 0.537236 0.217E-02 0.012439 0.342E-04 754.9810
|
|
144 -263.578302 0.261E-03 0.537241 0.216E-02 0.012438 0.340E-04 756.8823
|
|
146 -263.578329 0.258E-03 0.537371 0.213E-02 0.012442 0.337E-04 759.9457
|
|
147 -263.578366 0.259E-03 0.537668 0.213E-02 0.012447 0.339E-04 762.5054
|
|
148 -263.578354 0.258E-03 0.537552 0.212E-02 0.012446 0.337E-04 766.3642
|
|
149 -263.578406 0.260E-03 0.538014 0.214E-02 0.012451 0.340E-04 767.8452
|
|
151 -263.578387 0.257E-03 0.537897 0.211E-02 0.012448 0.336E-04 769.9345
|
|
152 -263.578370 0.256E-03 0.537768 0.210E-02 0.012446 0.335E-04 773.0778
|
|
153 -263.578369 0.254E-03 0.537737 0.209E-02 0.012446 0.332E-04 776.7604
|
|
154 -263.578330 0.255E-03 0.537419 0.210E-02 0.012441 0.334E-04 780.0557
|
|
155 -263.578322 0.254E-03 0.537331 0.209E-02 0.012440 0.332E-04 784.1076
|
|
157 -263.578325 0.252E-03 0.537317 0.207E-02 0.012442 0.329E-04 785.9422
|
|
158 -263.578319 0.253E-03 0.537242 0.208E-02 0.012441 0.330E-04 787.1461
|
|
159 -263.578348 0.253E-03 0.537490 0.208E-02 0.012445 0.330E-04 790.4959
|
|
160 -263.578380 0.253E-03 0.537711 0.208E-02 0.012449 0.332E-04 792.2531
|
|
161 -263.578375 0.252E-03 0.537642 0.207E-02 0.012449 0.329E-04 793.9923
|
|
163 -263.578355 0.249E-03 0.537549 0.204E-02 0.012445 0.327E-04 797.6776
|
|
165 -263.578342 0.250E-03 0.537460 0.205E-02 0.012443 0.327E-04 800.8357
|
|
167 -263.578353 0.247E-03 0.537507 0.203E-02 0.012445 0.324E-04 802.5534
|
|
168 -263.578356 0.243E-03 0.537498 0.199E-02 0.012447 0.319E-04 804.2496
|
|
169 -263.578318 0.244E-03 0.537229 0.199E-02 0.012441 0.322E-04 807.8151
|
|
170 -263.578303 0.243E-03 0.537107 0.199E-02 0.012439 0.321E-04 810.5622
|
|
171 -263.578334 0.244E-03 0.537377 0.199E-02 0.012443 0.322E-04 813.9772
|
|
172 -263.578338 0.243E-03 0.537413 0.198E-02 0.012443 0.320E-04 816.8343
|
|
174 -263.578306 0.241E-03 0.537186 0.197E-02 0.012438 0.318E-04 817.9336
|
|
175 -263.578321 0.239E-03 0.537326 0.195E-02 0.012440 0.314E-04 821.4010
|
|
176 -263.578298 0.239E-03 0.537183 0.194E-02 0.012436 0.315E-04 825.2275
|
|
178 -263.578271 0.237E-03 0.536950 0.193E-02 0.012433 0.312E-04 826.5846
|
|
181 -263.578337 0.236E-03 0.537451 0.192E-02 0.012442 0.309E-04 830.6569
|
|
182 -263.578340 0.234E-03 0.537478 0.191E-02 0.012443 0.308E-04 837.3201
|
|
188 -263.578343 0.232E-03 0.537398 0.189E-02 0.012444 0.305E-04 839.1725
|
|
189 -263.578330 0.231E-03 0.537288 0.188E-02 0.012443 0.304E-04 841.1095
|
|
190 -263.578340 0.230E-03 0.537369 0.187E-02 0.012444 0.302E-04 843.4078
|
|
191 -263.578322 0.229E-03 0.537210 0.187E-02 0.012442 0.302E-04 845.5360
|
|
192 -263.578341 0.227E-03 0.537396 0.185E-02 0.012443 0.299E-04 847.6779
|
|
193 -263.578327 0.226E-03 0.537277 0.184E-02 0.012442 0.298E-04 849.2429
|
|
194 -263.578326 0.225E-03 0.537317 0.183E-02 0.012441 0.297E-04 852.1187
|
|
195 -263.578343 0.225E-03 0.537442 0.183E-02 0.012443 0.296E-04 855.3851
|
|
197 -263.578372 0.223E-03 0.537705 0.182E-02 0.012447 0.294E-04 857.3279
|
|
198 -263.578387 0.223E-03 0.537818 0.181E-02 0.012449 0.294E-04 859.2567
|
|
201 -263.578406 0.221E-03 0.537967 0.180E-02 0.012451 0.292E-04 861.4564
|
|
202 -263.578400 0.221E-03 0.537877 0.180E-02 0.012452 0.291E-04 863.0565
|
|
203 -263.578383 0.221E-03 0.537738 0.180E-02 0.012449 0.290E-04 864.3022
|
|
204 -263.578385 0.220E-03 0.537757 0.179E-02 0.012450 0.289E-04 867.6168
|
|
207 -263.578390 0.217E-03 0.537778 0.177E-02 0.012450 0.286E-04 869.2747
|
|
209 -263.578403 0.217E-03 0.537912 0.177E-02 0.012452 0.286E-04 871.1501
|
|
212 -263.578401 0.215E-03 0.537861 0.175E-02 0.012452 0.282E-04 873.0641
|
|
213 -263.578380 0.214E-03 0.537702 0.174E-02 0.012449 0.282E-04 874.5823
|
|
214 -263.578396 0.214E-03 0.537808 0.174E-02 0.012451 0.282E-04 876.5301
|
|
215 -263.578404 0.214E-03 0.537845 0.174E-02 0.012453 0.281E-04 878.4438
|
|
216 -263.578427 0.214E-03 0.538029 0.174E-02 0.012456 0.282E-04 880.1510
|
|
217 -263.578447 0.214E-03 0.538193 0.174E-02 0.012458 0.281E-04 882.5781
|
|
218 -263.578479 0.215E-03 0.538462 0.175E-02 0.012462 0.283E-04 885.3714
|
|
221 -263.578459 0.213E-03 0.538324 0.174E-02 0.012459 0.280E-04 888.5610
|
|
224 -263.578439 0.213E-03 0.538193 0.173E-02 0.012456 0.280E-04 891.5980
|
|
226 -263.578430 0.211E-03 0.538114 0.172E-02 0.012455 0.278E-04 896.4076
|
|
229 -263.578439 0.207E-03 0.538222 0.168E-02 0.012456 0.272E-04 898.7647
|
|
230 -263.578426 0.206E-03 0.538131 0.168E-02 0.012454 0.271E-04 900.7123
|
|
231 -263.578420 0.205E-03 0.538072 0.167E-02 0.012453 0.270E-04 902.3303
|
|
232 -263.578426 0.205E-03 0.538151 0.167E-02 0.012454 0.269E-04 904.8782
|
|
234 -263.578409 0.203E-03 0.538029 0.166E-02 0.012451 0.267E-04 906.2201
|
|
235 -263.578417 0.203E-03 0.538073 0.165E-02 0.012453 0.266E-04 908.5945
|
|
237 -263.578426 0.201E-03 0.538105 0.164E-02 0.012455 0.265E-04 910.0882
|
|
241 -263.578438 0.201E-03 0.538219 0.165E-02 0.012456 0.264E-04 911.6121
|
|
242 -263.578426 0.201E-03 0.538117 0.164E-02 0.012454 0.264E-04 913.2356
|
|
244 -263.578417 0.198E-03 0.538023 0.163E-02 0.012453 0.259E-04 916.7130
|
|
247 -263.578450 0.201E-03 0.538272 0.164E-02 0.012458 0.262E-04 918.2336
|
|
248 -263.578448 0.200E-03 0.538246 0.164E-02 0.012458 0.261E-04 924.3306
|
|
253 -263.578440 0.197E-03 0.538177 0.161E-02 0.012457 0.257E-04 928.4036
|
|
256 -263.578461 0.196E-03 0.538393 0.162E-02 0.012459 0.255E-04 929.9144
|
|
257 -263.578469 0.194E-03 0.538459 0.160E-02 0.012459 0.252E-04 931.6506
|
|
258 -263.578466 0.193E-03 0.538453 0.159E-02 0.012459 0.252E-04 933.5357
|
|
259 -263.578476 0.193E-03 0.538538 0.159E-02 0.012460 0.251E-04 935.6544
|
|
260 -263.578474 0.192E-03 0.538520 0.158E-02 0.012460 0.250E-04 938.0350
|
|
263 -263.578476 0.191E-03 0.538510 0.158E-02 0.012460 0.249E-04 940.0040
|
|
264 -263.578473 0.191E-03 0.538506 0.157E-02 0.012460 0.248E-04 942.4394
|
|
265 -263.578477 0.190E-03 0.538557 0.156E-02 0.012460 0.247E-04 943.4525
|
|
266 -263.578478 0.189E-03 0.538571 0.156E-02 0.012460 0.246E-04 945.7428
|
|
268 -263.578483 0.188E-03 0.538582 0.155E-02 0.012461 0.245E-04 948.5133
|
|
270 -263.578465 0.185E-03 0.538502 0.153E-02 0.012458 0.242E-04 949.9697
|
|
271 -263.578455 0.185E-03 0.538411 0.152E-02 0.012457 0.241E-04 952.3175
|
|
272 -263.578484 0.187E-03 0.538654 0.154E-02 0.012460 0.243E-04 954.4613
|
|
275 -263.578465 0.185E-03 0.538502 0.152E-02 0.012458 0.241E-04 957.6994
|
|
277 -263.578500 0.185E-03 0.538755 0.152E-02 0.012463 0.242E-04 959.0048
|
|
279 -263.578511 0.186E-03 0.538804 0.152E-02 0.012465 0.243E-04 960.6360
|
|
280 -263.578517 0.185E-03 0.538877 0.152E-02 0.012465 0.242E-04 963.2960
|
|
284 -263.578486 0.183E-03 0.538606 0.150E-02 0.012462 0.240E-04 966.2103
|
|
286 -263.578522 0.182E-03 0.538874 0.150E-02 0.012466 0.238E-04 967.6353
|
|
287 -263.578511 0.182E-03 0.538778 0.150E-02 0.012465 0.238E-04 968.7385
|
|
288 -263.578516 0.181E-03 0.538799 0.149E-02 0.012466 0.237E-04 969.7817
|
|
290 -263.578501 0.181E-03 0.538671 0.149E-02 0.012464 0.236E-04 972.2038
|
|
292 -263.578500 0.180E-03 0.538695 0.148E-02 0.012464 0.235E-04 974.2280
|
|
293 -263.578496 0.179E-03 0.538649 0.147E-02 0.012463 0.234E-04 975.5460
|
|
294 -263.578501 0.179E-03 0.538685 0.147E-02 0.012464 0.233E-04 977.6085
|
|
296 -263.578491 0.178E-03 0.538597 0.146E-02 0.012463 0.232E-04 978.6592
|
|
297 -263.578488 0.177E-03 0.538573 0.146E-02 0.012462 0.231E-04 980.4792
|
|
298 -263.578497 0.177E-03 0.538649 0.145E-02 0.012463 0.231E-04 981.5094
|
|
299 -263.578521 0.178E-03 0.538835 0.146E-02 0.012467 0.232E-04 983.3685
|
|
301 -263.578498 0.177E-03 0.538631 0.146E-02 0.012464 0.231E-04 984.5072
|
|
302 -263.578486 0.177E-03 0.538555 0.146E-02 0.012462 0.231E-04 985.9973
|
|
303 -263.578480 0.177E-03 0.538522 0.145E-02 0.012462 0.231E-04 989.4409
|
|
307 -263.578558 0.176E-03 0.538949 0.144E-02 0.012475 0.231E-04 991.3436
|
|
308 -263.578564 0.175E-03 0.538998 0.143E-02 0.012476 0.230E-04 992.9724
|
|
310 -263.578555 0.175E-03 0.538916 0.143E-02 0.012475 0.230E-04 995.3965
|
|
312 -263.578571 0.174E-03 0.538984 0.142E-02 0.012478 0.229E-04 997.4939
|
|
313 -263.578586 0.175E-03 0.539110 0.142E-02 0.012480 0.230E-04 999.1350
|
|
316 -263.578599 0.173E-03 0.539182 0.141E-02 0.012482 0.228E-04 1001.4397
|
|
317 -263.578600 0.173E-03 0.539180 0.141E-02 0.012483 0.227E-04 1003.8727
|
|
319 -263.578607 0.172E-03 0.539210 0.140E-02 0.012484 0.226E-04 1005.9171
|
|
322 -263.578646 0.168E-03 0.539474 0.137E-02 0.012490 0.220E-04 1008.2842
|
|
325 -263.578645 0.167E-03 0.539491 0.136E-02 0.012489 0.219E-04 1010.6845
|
|
328 -263.578621 0.166E-03 0.539329 0.136E-02 0.012485 0.218E-04 1013.8372
|
|
329 -263.578609 0.166E-03 0.539222 0.136E-02 0.012484 0.218E-04 1015.0405
|
|
331 -263.578623 0.165E-03 0.539368 0.135E-02 0.012485 0.217E-04 1017.9269
|
|
335 -263.578632 0.164E-03 0.539468 0.135E-02 0.012486 0.216E-04 1021.7372
|
|
338 -263.578655 0.165E-03 0.539652 0.135E-02 0.012489 0.217E-04 1024.0444
|
|
343 -263.578628 0.162E-03 0.539459 0.133E-02 0.012485 0.214E-04 1026.5953
|
|
346 -263.578641 0.162E-03 0.539595 0.132E-02 0.012486 0.213E-04 1028.6409
|
|
347 -263.578639 0.161E-03 0.539585 0.132E-02 0.012486 0.212E-04 1029.9418
|
|
350 -263.578630 0.161E-03 0.539506 0.131E-02 0.012485 0.212E-04 1032.7713
|
|
352 -263.578633 0.160E-03 0.539544 0.130E-02 0.012485 0.211E-04 1034.5407
|
|
355 -263.578635 0.159E-03 0.539579 0.129E-02 0.012485 0.209E-04 1036.2916
|
|
356 -263.578629 0.158E-03 0.539526 0.129E-02 0.012484 0.209E-04 1037.3591
|
|
357 -263.578631 0.158E-03 0.539545 0.129E-02 0.012484 0.208E-04 1038.7274
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.248192167372969E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 4.550549 GB ] [ VIRT MEM : 14.304028 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3680.574875 s ] [ CPU TIME: 232973.739239 s ] <<<<< ..
|
|
|
|
* Number of generators 655360
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 4.550549 GB ] [ VIRT MEM : 14.304028 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3680.587608 s ] [ CPU TIME: 232973.751851 s ] <<<<< ..
|
|
|
|
* Number of selectors 655360
|
|
* pt2_n_tasks_max 66
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9088390296401929
|
|
|
|
Summary at N_det = 655360
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.49886739
|
|
# PT2 -0.07974392 0.00015860
|
|
# rPT2 -0.07876084 0.00015665
|
|
#
|
|
# E+PT2 -263.57861131 0.00015860
|
|
# E+rPT2 -263.57762822 0.00015665
|
|
# ============ =============================
|
|
|
|
N_det = 655360
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 4.710002470395367E-003
|
|
E = -263.498867385603
|
|
Variance = 0.539382443581738 +/- 1.292536461701004E-003
|
|
PT norm = 0.111722520888716 +/- 9.355523091161719E-005
|
|
PT2 = -7.974392472124529E-002 +/- 1.586014933466113E-004
|
|
rPT2 = -7.876083810901130E-002 +/- 1.566462471590878E-004
|
|
E+PT2 = -263.578611310324 +/- 1.586014933466113E-004
|
|
E+rPT2 = -263.577628223712 +/- 1.566462471590878E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.58792356423
|
|
Vee = 296.568133183924
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.269382774265
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0896 -263.60919630
|
|
-0.1016 -263.61044878
|
|
-0.1155 -263.61020026
|
|
-0.1329 -263.60854127
|
|
-0.1541 -263.60805220
|
|
-0.1816 -263.60750236
|
|
-0.2151 -263.60707480
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 130995
|
|
* Number of unique beta determinants 131019
|
|
|
|
.. >>>>> [ RES MEM : 5.136768 GB ] [ VIRT MEM : 14.947540 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4001.473412 s ] [ CPU TIME: 233559.974891 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 1310720
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 2.523791149258614
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.4988673856 0.004710 0.240E-02
|
|
1 -263.5124685798 0.004436 0.130E-03
|
|
2 -263.5126942344 0.004466 0.112E-04
|
|
3 -263.5127242840 0.004491 0.177E-05
|
|
4 -263.5127297083 0.004500 0.287E-06
|
|
5 -263.5127307072 0.004501 0.504E-07
|
|
6 -263.5127308806 0.004501 0.829E-08
|
|
7 -263.5127309095 0.004501 0.123E-08
|
|
8 -263.5127309139 0.004501 0.179E-09
|
|
9 -263.5127309145 0.004501 0.240E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 6.411327 GB ] [ VIRT MEM : 16.499187 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7204.499334 s ] [ CPU TIME: 238026.939186 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.141762 GB ] [ VIRT MEM : 14.935211 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7204.610850 s ] [ CPU TIME: 238041.212357 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.5127309145245
|
|
* S^2 of state 1 0.4501274924337675E-02
|
|
* Saved determinants 1310720
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 5.126236 GB ] [ VIRT MEM : 14.935211 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7217.450504 s ] [ CPU TIME: 238270.955649 s ] <<<<< ..
|
|
|
|
* Number of generators 1310716
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 5.068691 GB ] [ VIRT MEM : 14.861439 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7218.259914 s ] [ CPU TIME: 238342.855674 s ] <<<<< ..
|
|
|
|
* Number of selectors 1310716
|
|
* pt2_n_tasks_max 132
|
|
* PT2 Energy denominator -263.5127309145245
|
|
|
|
.. >>>>> [ RES MEM : 5.220928 GB ] [ VIRT MEM : 15.013378 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7218.701153 s ] [ CPU TIME: 238393.012213 s ] <<<<< ..
|
|
|
|
* Number of generators 1310716
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 5.220936 GB ] [ VIRT MEM : 15.013378 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 7218.722531 s ] [ CPU TIME: 238393.033469 s ] <<<<< ..
|
|
|
|
* Number of selectors 1310716
|
|
* pt2_n_tasks_max 132
|
|
* Number of tasks 1462764
|
|
* Number of fragmented tasks 9905
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 25.16199166074395
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.583742 0.148E-02 0.492963 0.141E-01 0.010782 0.183E-03 420.3740
|
|
4 -263.583346 0.107E-02 0.489099 0.995E-02 0.010743 0.134E-03 485.6327
|
|
5 -263.582962 0.901E-03 0.486188 0.802E-02 0.010693 0.116E-03 544.9316
|
|
6 -263.583858 0.119E-02 0.492810 0.951E-02 0.010821 0.164E-03 607.7808
|
|
7 -263.583921 0.101E-02 0.494248 0.815E-02 0.010819 0.138E-03 657.6394
|
|
8 -263.583558 0.937E-03 0.492451 0.722E-02 0.010752 0.136E-03 715.7160
|
|
9 -263.583476 0.829E-03 0.491795 0.633E-02 0.010748 0.120E-03 767.5885
|
|
10 -263.582989 0.893E-03 0.487073 0.730E-02 0.010704 0.119E-03 778.3179
|
|
11 -263.582405 0.100E-02 0.482146 0.830E-02 0.010631 0.131E-03 788.6062
|
|
12 -263.582050 0.979E-03 0.479885 0.789E-02 0.010571 0.131E-03 820.0643
|
|
13 -263.581794 0.936E-03 0.478025 0.749E-02 0.010532 0.127E-03 831.6266
|
|
14 -263.582125 0.934E-03 0.481196 0.763E-02 0.010566 0.124E-03 867.3028
|
|
15 -263.582470 0.937E-03 0.484311 0.777E-02 0.010601 0.121E-03 884.3331
|
|
16 -263.582529 0.869E-03 0.484663 0.710E-02 0.010612 0.115E-03 887.7905
|
|
17 -263.582750 0.846E-03 0.486314 0.687E-02 0.010645 0.113E-03 896.4538
|
|
18 -263.582997 0.851E-03 0.488478 0.697E-02 0.010674 0.112E-03 918.9942
|
|
19 -263.582730 0.848E-03 0.486331 0.694E-02 0.010638 0.112E-03 955.1488
|
|
20 -263.582753 0.798E-03 0.487072 0.658E-02 0.010631 0.104E-03 993.7151
|
|
21 -263.583006 0.813E-03 0.489131 0.676E-02 0.010665 0.105E-03 999.1496
|
|
22 -263.583153 0.789E-03 0.490035 0.651E-02 0.010688 0.102E-03 1010.7166
|
|
23 -263.583111 0.755E-03 0.489768 0.622E-02 0.010681 0.980E-04 1020.0820
|
|
24 -263.582970 0.742E-03 0.488746 0.611E-02 0.010660 0.961E-04 1037.7520
|
|
25 -263.582939 0.712E-03 0.488274 0.588E-02 0.010660 0.921E-04 1048.5238
|
|
26 -263.582806 0.697E-03 0.487517 0.570E-02 0.010636 0.919E-04 1055.7026
|
|
27 -263.582710 0.671E-03 0.486577 0.549E-02 0.010625 0.885E-04 1091.8088
|
|
28 -263.582591 0.658E-03 0.485714 0.536E-02 0.010608 0.869E-04 1119.9496
|
|
29 -263.582695 0.646E-03 0.486860 0.537E-02 0.010616 0.833E-04 1145.2381
|
|
30 -263.582707 0.619E-03 0.486797 0.513E-02 0.010620 0.800E-04 1172.7288
|
|
31 -263.582814 0.614E-03 0.487958 0.515E-02 0.010628 0.781E-04 1183.7561
|
|
32 -263.583022 0.630E-03 0.489585 0.525E-02 0.010654 0.802E-04 1204.4464
|
|
33 -263.582917 0.620E-03 0.488862 0.514E-02 0.010640 0.791E-04 1213.8749
|
|
34 -263.582832 0.606E-03 0.488242 0.498E-02 0.010628 0.783E-04 1238.5860
|
|
35 -263.582745 0.594E-03 0.487680 0.486E-02 0.010614 0.773E-04 1250.7436
|
|
36 -263.582649 0.589E-03 0.486893 0.482E-02 0.010602 0.768E-04 1257.6908
|
|
37 -263.582621 0.573E-03 0.486889 0.469E-02 0.010595 0.750E-04 1265.6300
|
|
38 -263.582772 0.573E-03 0.488171 0.472E-02 0.010615 0.747E-04 1272.3155
|
|
39 -263.582707 0.562E-03 0.487575 0.464E-02 0.010608 0.731E-04 1281.3198
|
|
40 -263.582634 0.552E-03 0.487087 0.455E-02 0.010596 0.722E-04 1291.1411
|
|
41 -263.582643 0.539E-03 0.486834 0.443E-02 0.010603 0.710E-04 1305.7988
|
|
42 -263.582489 0.549E-03 0.485407 0.456E-02 0.010587 0.713E-04 1324.8485
|
|
43 -263.582552 0.541E-03 0.485885 0.448E-02 0.010595 0.703E-04 1342.4101
|
|
44 -263.582647 0.537E-03 0.486551 0.443E-02 0.010609 0.700E-04 1348.2156
|
|
45 -263.582554 0.533E-03 0.485830 0.439E-02 0.010597 0.695E-04 1358.1229
|
|
46 -263.582474 0.530E-03 0.485074 0.433E-02 0.010589 0.698E-04 1363.2945
|
|
47 -263.582543 0.523E-03 0.485907 0.432E-02 0.010593 0.684E-04 1376.7239
|
|
48 -263.582544 0.512E-03 0.485898 0.423E-02 0.010593 0.669E-04 1383.4757
|
|
49 -263.582442 0.512E-03 0.485022 0.425E-02 0.010581 0.660E-04 1393.1341
|
|
50 -263.582548 0.513E-03 0.485872 0.425E-02 0.010595 0.662E-04 1404.3237
|
|
51 -263.582436 0.515E-03 0.485084 0.422E-02 0.010578 0.671E-04 1412.8714
|
|
52 -263.582357 0.511E-03 0.484394 0.420E-02 0.010569 0.664E-04 1418.4521
|
|
53 -263.582330 0.502E-03 0.484129 0.413E-02 0.010565 0.652E-04 1423.6026
|
|
54 -263.582302 0.492E-03 0.483788 0.407E-02 0.010564 0.637E-04 1430.8855
|
|
55 -263.582429 0.500E-03 0.484708 0.410E-02 0.010583 0.652E-04 1435.7529
|
|
56 -263.582406 0.491E-03 0.484387 0.404E-02 0.010582 0.640E-04 1439.1849
|
|
58 -263.582406 0.492E-03 0.484241 0.404E-02 0.010585 0.642E-04 1448.3291
|
|
59 -263.582372 0.485E-03 0.483868 0.399E-02 0.010582 0.632E-04 1450.3364
|
|
60 -263.582379 0.477E-03 0.483966 0.392E-02 0.010583 0.621E-04 1454.6323
|
|
61 -263.582448 0.474E-03 0.484459 0.389E-02 0.010592 0.619E-04 1458.4575
|
|
62 -263.582495 0.469E-03 0.484963 0.387E-02 0.010596 0.609E-04 1464.6739
|
|
63 -263.582472 0.462E-03 0.484804 0.381E-02 0.010593 0.601E-04 1473.6521
|
|
65 -263.582669 0.473E-03 0.486509 0.392E-02 0.010615 0.608E-04 1477.9310
|
|
67 -263.582713 0.463E-03 0.486740 0.384E-02 0.010623 0.594E-04 1483.5873
|
|
68 -263.582707 0.456E-03 0.486703 0.378E-02 0.010622 0.586E-04 1490.2144
|
|
69 -263.582623 0.457E-03 0.486113 0.377E-02 0.010611 0.589E-04 1497.0901
|
|
71 -263.582605 0.445E-03 0.485987 0.367E-02 0.010607 0.572E-04 1505.8027
|
|
72 -263.582640 0.440E-03 0.486115 0.362E-02 0.010615 0.568E-04 1506.8931
|
|
73 -263.582679 0.435E-03 0.486499 0.359E-02 0.010618 0.561E-04 1510.7118
|
|
74 -263.582605 0.436E-03 0.485823 0.361E-02 0.010610 0.560E-04 1519.5325
|
|
75 -263.582569 0.431E-03 0.485597 0.357E-02 0.010605 0.555E-04 1522.6880
|
|
76 -263.582567 0.425E-03 0.485530 0.352E-02 0.010605 0.548E-04 1526.1046
|
|
77 -263.582564 0.420E-03 0.485630 0.347E-02 0.010603 0.541E-04 1536.3417
|
|
78 -263.582499 0.416E-03 0.485209 0.343E-02 0.010593 0.537E-04 1543.3480
|
|
80 -263.582441 0.414E-03 0.484613 0.342E-02 0.010587 0.532E-04 1552.7003
|
|
81 -263.582429 0.409E-03 0.484440 0.338E-02 0.010587 0.526E-04 1556.5465
|
|
82 -263.582349 0.412E-03 0.483765 0.341E-02 0.010577 0.529E-04 1561.6349
|
|
84 -263.582423 0.406E-03 0.484299 0.337E-02 0.010588 0.522E-04 1570.9591
|
|
85 -263.582462 0.400E-03 0.484766 0.332E-02 0.010590 0.516E-04 1574.9548
|
|
86 -263.582480 0.395E-03 0.485065 0.329E-02 0.010591 0.510E-04 1581.8299
|
|
87 -263.582513 0.392E-03 0.485281 0.326E-02 0.010596 0.506E-04 1589.7725
|
|
89 -263.582415 0.390E-03 0.484463 0.324E-02 0.010584 0.503E-04 1595.6681
|
|
90 -263.582352 0.390E-03 0.483973 0.324E-02 0.010575 0.504E-04 1596.7643
|
|
91 -263.582393 0.388E-03 0.484410 0.323E-02 0.010578 0.500E-04 1605.1197
|
|
92 -263.582378 0.384E-03 0.484338 0.319E-02 0.010575 0.496E-04 1609.8683
|
|
93 -263.582406 0.381E-03 0.484644 0.317E-02 0.010578 0.491E-04 1616.1346
|
|
95 -263.582408 0.374E-03 0.484622 0.311E-02 0.010578 0.482E-04 1619.0741
|
|
96 -263.582427 0.369E-03 0.484692 0.307E-02 0.010582 0.477E-04 1624.7556
|
|
97 -263.582495 0.372E-03 0.485262 0.309E-02 0.010590 0.480E-04 1631.2382
|
|
98 -263.582504 0.368E-03 0.485249 0.306E-02 0.010593 0.476E-04 1634.5798
|
|
100 -263.582397 0.369E-03 0.484444 0.305E-02 0.010578 0.478E-04 1638.0609
|
|
101 -263.582379 0.366E-03 0.484290 0.302E-02 0.010575 0.474E-04 1643.7740
|
|
103 -263.582373 0.355E-03 0.484180 0.293E-02 0.010576 0.464E-04 1648.8264
|
|
104 -263.582357 0.352E-03 0.484075 0.290E-02 0.010573 0.460E-04 1657.0141
|
|
105 -263.582370 0.349E-03 0.484286 0.288E-02 0.010573 0.455E-04 1663.2123
|
|
106 -263.582424 0.350E-03 0.484642 0.287E-02 0.010581 0.458E-04 1664.3931
|
|
107 -263.582455 0.348E-03 0.484959 0.286E-02 0.010584 0.455E-04 1668.3205
|
|
109 -263.582424 0.342E-03 0.484624 0.282E-02 0.010582 0.447E-04 1671.6163
|
|
110 -263.582401 0.340E-03 0.484462 0.280E-02 0.010578 0.444E-04 1674.7489
|
|
111 -263.582394 0.337E-03 0.484401 0.278E-02 0.010577 0.440E-04 1680.6089
|
|
112 -263.582407 0.334E-03 0.484469 0.275E-02 0.010580 0.437E-04 1682.9789
|
|
113 -263.582415 0.330E-03 0.484555 0.272E-02 0.010581 0.432E-04 1688.5998
|
|
114 -263.582389 0.328E-03 0.484375 0.270E-02 0.010577 0.430E-04 1698.5502
|
|
115 -263.582365 0.326E-03 0.484158 0.268E-02 0.010574 0.427E-04 1699.7580
|
|
117 -263.582459 0.328E-03 0.484898 0.270E-02 0.010587 0.430E-04 1702.5005
|
|
118 -263.582435 0.326E-03 0.484690 0.268E-02 0.010584 0.427E-04 1706.2582
|
|
119 -263.582426 0.323E-03 0.484672 0.266E-02 0.010582 0.424E-04 1708.4335
|
|
120 -263.582421 0.321E-03 0.484583 0.264E-02 0.010582 0.420E-04 1714.9576
|
|
122 -263.582418 0.315E-03 0.484486 0.259E-02 0.010583 0.414E-04 1722.3817
|
|
123 -263.582446 0.314E-03 0.484697 0.258E-02 0.010587 0.412E-04 1728.9948
|
|
124 -263.582426 0.309E-03 0.484429 0.253E-02 0.010586 0.408E-04 1738.7861
|
|
125 -263.582430 0.306E-03 0.484476 0.251E-02 0.010586 0.404E-04 1744.2814
|
|
126 -263.582491 0.310E-03 0.484979 0.254E-02 0.010594 0.408E-04 1750.5725
|
|
127 -263.582496 0.308E-03 0.485058 0.252E-02 0.010594 0.404E-04 1752.6294
|
|
128 -263.582499 0.305E-03 0.485039 0.250E-02 0.010594 0.401E-04 1764.6807
|
|
131 -263.582562 0.302E-03 0.485375 0.246E-02 0.010605 0.399E-04 1770.4409
|
|
134 -263.582572 0.294E-03 0.485287 0.239E-02 0.010609 0.389E-04 1773.5666
|
|
135 -263.582570 0.292E-03 0.485244 0.238E-02 0.010609 0.386E-04 1776.9098
|
|
136 -263.582535 0.292E-03 0.484990 0.237E-02 0.010604 0.387E-04 1782.6572
|
|
137 -263.582582 0.294E-03 0.485481 0.241E-02 0.010609 0.386E-04 1792.5036
|
|
138 -263.582553 0.293E-03 0.485196 0.241E-02 0.010606 0.384E-04 1796.8118
|
|
140 -263.582583 0.290E-03 0.485470 0.238E-02 0.010609 0.380E-04 1798.5644
|
|
141 -263.582597 0.288E-03 0.485677 0.237E-02 0.010610 0.378E-04 1803.0505
|
|
142 -263.582613 0.286E-03 0.485806 0.236E-02 0.010611 0.375E-04 1807.1820
|
|
143 -263.582597 0.285E-03 0.485684 0.234E-02 0.010609 0.374E-04 1814.8172
|
|
144 -263.582573 0.284E-03 0.485458 0.234E-02 0.010607 0.372E-04 1818.6428
|
|
146 -263.582615 0.282E-03 0.485772 0.232E-02 0.010612 0.370E-04 1824.5598
|
|
147 -263.582559 0.286E-03 0.485304 0.235E-02 0.010605 0.374E-04 1830.4127
|
|
148 -263.582560 0.284E-03 0.485284 0.233E-02 0.010606 0.372E-04 1834.0899
|
|
149 -263.582560 0.282E-03 0.485332 0.232E-02 0.010605 0.369E-04 1839.2696
|
|
151 -263.582550 0.279E-03 0.485212 0.229E-02 0.010605 0.366E-04 1844.2801
|
|
152 -263.582547 0.277E-03 0.485167 0.227E-02 0.010605 0.363E-04 1851.9482
|
|
153 -263.582533 0.275E-03 0.485037 0.226E-02 0.010603 0.361E-04 1859.3436
|
|
154 -263.582545 0.274E-03 0.485132 0.225E-02 0.010605 0.359E-04 1864.5894
|
|
155 -263.582579 0.274E-03 0.485376 0.225E-02 0.010610 0.360E-04 1872.1436
|
|
156 -263.582573 0.272E-03 0.485325 0.223E-02 0.010609 0.358E-04 1875.2166
|
|
157 -263.582569 0.271E-03 0.485326 0.222E-02 0.010608 0.356E-04 1879.7360
|
|
158 -263.582566 0.269E-03 0.485292 0.220E-02 0.010608 0.353E-04 1882.6619
|
|
159 -263.582545 0.268E-03 0.485160 0.219E-02 0.010604 0.352E-04 1887.9737
|
|
160 -263.582549 0.266E-03 0.485209 0.218E-02 0.010605 0.350E-04 1893.4117
|
|
162 -263.582553 0.264E-03 0.485175 0.216E-02 0.010606 0.349E-04 1896.1536
|
|
163 -263.582579 0.264E-03 0.485398 0.216E-02 0.010610 0.348E-04 1903.0540
|
|
165 -263.582579 0.262E-03 0.485371 0.214E-02 0.010610 0.345E-04 1909.6069
|
|
167 -263.582531 0.262E-03 0.485006 0.214E-02 0.010604 0.345E-04 1912.4574
|
|
168 -263.582553 0.261E-03 0.485180 0.213E-02 0.010607 0.344E-04 1917.0927
|
|
169 -263.582537 0.260E-03 0.485051 0.212E-02 0.010604 0.342E-04 1922.0848
|
|
170 -263.582542 0.259E-03 0.485060 0.211E-02 0.010606 0.340E-04 1928.7616
|
|
171 -263.582517 0.258E-03 0.484905 0.210E-02 0.010602 0.341E-04 1932.5999
|
|
172 -263.582530 0.257E-03 0.485016 0.209E-02 0.010603 0.339E-04 1943.2051
|
|
174 -263.582519 0.255E-03 0.484966 0.208E-02 0.010601 0.334E-04 1945.5493
|
|
175 -263.582535 0.254E-03 0.485164 0.208E-02 0.010602 0.333E-04 1951.5399
|
|
176 -263.582551 0.253E-03 0.485269 0.207E-02 0.010604 0.332E-04 1954.3829
|
|
177 -263.582535 0.252E-03 0.485131 0.206E-02 0.010603 0.330E-04 1958.3201
|
|
179 -263.582557 0.250E-03 0.485336 0.205E-02 0.010605 0.327E-04 1959.3221
|
|
180 -263.582541 0.250E-03 0.485170 0.206E-02 0.010604 0.327E-04 1961.1835
|
|
181 -263.582521 0.250E-03 0.485008 0.205E-02 0.010601 0.326E-04 1967.2820
|
|
182 -263.582550 0.250E-03 0.485214 0.205E-02 0.010606 0.327E-04 1972.9959
|
|
184 -263.582551 0.250E-03 0.485244 0.204E-02 0.010605 0.327E-04 1975.5907
|
|
186 -263.582549 0.250E-03 0.485238 0.204E-02 0.010605 0.328E-04 1982.0345
|
|
188 -263.582545 0.246E-03 0.485207 0.201E-02 0.010604 0.323E-04 1986.2339
|
|
189 -263.582521 0.246E-03 0.484995 0.201E-02 0.010602 0.322E-04 1991.3777
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|
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|
|
428 -263.582593 0.160E-03 0.485591 0.129E-02 0.010609 0.212E-04 2535.0896
|
|
430 -263.582596 0.159E-03 0.485614 0.129E-02 0.010610 0.211E-04 2539.3669
|
|
432 -263.582606 0.158E-03 0.485728 0.128E-02 0.010610 0.210E-04 2542.0993
|
|
433 -263.582618 0.158E-03 0.485792 0.128E-02 0.010612 0.210E-04 2543.9119
|
|
434 -263.582601 0.159E-03 0.485662 0.129E-02 0.010610 0.211E-04 2545.0158
|
|
436 -263.582593 0.158E-03 0.485591 0.128E-02 0.010609 0.210E-04 2546.3000
|
|
437 -263.582594 0.158E-03 0.485608 0.128E-02 0.010609 0.210E-04 2548.6527
|
|
438 -263.582593 0.156E-03 0.485592 0.126E-02 0.010609 0.206E-04 2553.4077
|
|
440 -263.582586 0.155E-03 0.485534 0.126E-02 0.010608 0.205E-04 2554.9580
|
|
441 -263.582586 0.155E-03 0.485548 0.126E-02 0.010608 0.205E-04 2556.1180
|
|
442 -263.582601 0.155E-03 0.485664 0.126E-02 0.010610 0.205E-04 2558.1687
|
|
444 -263.582593 0.155E-03 0.485592 0.126E-02 0.010609 0.205E-04 2561.4048
|
|
446 -263.582590 0.154E-03 0.485543 0.125E-02 0.010609 0.204E-04 2563.5422
|
|
448 -263.582588 0.153E-03 0.485505 0.125E-02 0.010609 0.203E-04 2565.1522
|
|
450 -263.582573 0.154E-03 0.485393 0.125E-02 0.010607 0.204E-04 2567.5113
|
|
452 -263.582566 0.153E-03 0.485353 0.124E-02 0.010606 0.203E-04 2569.8390
|
|
453 -263.582555 0.153E-03 0.485252 0.125E-02 0.010605 0.203E-04 2571.0341
|
|
454 -263.582548 0.153E-03 0.485196 0.124E-02 0.010604 0.203E-04 2574.4776
|
|
455 -263.582550 0.153E-03 0.485220 0.124E-02 0.010604 0.202E-04 2576.7494
|
|
456 -263.582545 0.152E-03 0.485176 0.124E-02 0.010603 0.202E-04 2578.9765
|
|
459 -263.582538 0.152E-03 0.485101 0.123E-02 0.010603 0.201E-04 2581.6869
|
|
462 -263.582541 0.152E-03 0.485139 0.123E-02 0.010603 0.200E-04 2585.3058
|
|
463 -263.582536 0.151E-03 0.485110 0.123E-02 0.010602 0.200E-04 2587.5546
|
|
467 -263.582517 0.150E-03 0.484966 0.122E-02 0.010599 0.199E-04 2590.0472
|
|
469 -263.582520 0.150E-03 0.484995 0.122E-02 0.010600 0.198E-04 2591.1551
|
|
471 -263.582526 0.150E-03 0.485045 0.121E-02 0.010601 0.198E-04 2593.2044
|
|
473 -263.582517 0.149E-03 0.484978 0.121E-02 0.010599 0.197E-04 2595.7382
|
|
474 -263.582521 0.149E-03 0.485009 0.121E-02 0.010600 0.197E-04 2597.4458
|
|
475 -263.582518 0.148E-03 0.484966 0.121E-02 0.010600 0.196E-04 2599.6653
|
|
477 -263.582530 0.148E-03 0.485045 0.120E-02 0.010601 0.196E-04 2603.2215
|
|
480 -263.582537 0.149E-03 0.485092 0.121E-02 0.010602 0.197E-04 2604.8339
|
|
481 -263.582534 0.148E-03 0.485075 0.120E-02 0.010602 0.196E-04 2606.3070
|
|
482 -263.582536 0.148E-03 0.485069 0.120E-02 0.010603 0.196E-04 2607.8269
|
|
483 -263.582535 0.148E-03 0.485065 0.120E-02 0.010602 0.196E-04 2609.3157
|
|
484 -263.582531 0.147E-03 0.485054 0.120E-02 0.010602 0.195E-04 2610.7261
|
|
485 -263.582525 0.147E-03 0.485009 0.119E-02 0.010601 0.195E-04 2613.3417
|
|
487 -263.582534 0.147E-03 0.485102 0.119E-02 0.010602 0.194E-04 2615.7369
|
|
488 -263.582532 0.147E-03 0.485077 0.119E-02 0.010602 0.194E-04 2617.4559
|
|
489 -263.582542 0.147E-03 0.485128 0.119E-02 0.010604 0.195E-04 2619.8244
|
|
490 -263.582541 0.146E-03 0.485141 0.119E-02 0.010603 0.194E-04 2622.0700
|
|
492 -263.582524 0.146E-03 0.484999 0.119E-02 0.010601 0.194E-04 2628.4060
|
|
495 -263.582536 0.146E-03 0.485096 0.118E-02 0.010603 0.194E-04 2629.6533
|
|
496 -263.582508 0.143E-03 0.484941 0.117E-02 0.010598 0.188E-04 2631.2622
|
|
497 -263.582510 0.143E-03 0.484944 0.117E-02 0.010598 0.188E-04 2634.9483
|
|
501 -263.582515 0.142E-03 0.484975 0.116E-02 0.010599 0.187E-04 2636.3147
|
|
503 -263.582523 0.142E-03 0.485048 0.116E-02 0.010600 0.186E-04 2638.1642
|
|
505 -263.582514 0.142E-03 0.484966 0.116E-02 0.010599 0.186E-04 2639.5275
|
|
508 -263.582524 0.141E-03 0.485074 0.115E-02 0.010600 0.186E-04 2640.6017
|
|
510 -263.582521 0.140E-03 0.485049 0.115E-02 0.010600 0.185E-04 2642.3406
|
|
511 -263.582526 0.140E-03 0.485085 0.115E-02 0.010600 0.185E-04 2644.1177
|
|
513 -263.582524 0.140E-03 0.485077 0.114E-02 0.010600 0.184E-04 2645.6968
|
|
515 -263.582519 0.139E-03 0.485035 0.114E-02 0.010599 0.183E-04 2648.1551
|
|
516 -263.582537 0.140E-03 0.485168 0.114E-02 0.010601 0.185E-04 2650.3473
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.060196740577411E-002
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 4.428902 GB ] [ VIRT MEM : 14.208912 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9877.435279 s ] [ CPU TIME: 576477.537732 s ] <<<<< ..
|
|
|
|
* Number of generators 1310716
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 4.428326 GB ] [ VIRT MEM : 14.209404 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9877.466993 s ] [ CPU TIME: 576477.569314 s ] <<<<< ..
|
|
|
|
* Number of selectors 1310716
|
|
* pt2_n_tasks_max 132
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9204300861652888
|
|
|
|
Summary at N_det = 1310720
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.51273091
|
|
# PT2 -0.06981158 0.00013967
|
|
# rPT2 -0.06907920 0.00013820
|
|
#
|
|
# E+PT2 -263.58254249 0.00013967
|
|
# E+rPT2 -263.58181012 0.00013820
|
|
# ============ =============================
|
|
|
|
N_det = 1310720
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 4.501274924337675E-003
|
|
E = -263.512730914524
|
|
Variance = 0.485228823293536 +/- 1.139695957175846E-003
|
|
PT norm = 0.102965855533638 +/- 8.940467306316563E-005
|
|
PT2 = -6.981157851570632E-002 +/- 1.396702353131601E-004
|
|
rPT2 = -6.907920305648463E-002 +/- 1.382049905084739E-004
|
|
E+PT2 = -263.582542493040 +/- 1.396702353131601E-004
|
|
E+rPT2 = -263.581810117581 +/- 1.382049905084739E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.59756516755
|
|
Vee = 296.539162872513
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.294131160075
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0788 -263.61164825
|
|
-0.0896 -263.61043336
|
|
-0.1016 -263.61069414
|
|
-0.1155 -263.61044860
|
|
-0.1329 -263.60918602
|
|
-0.1541 -263.60863871
|
|
-0.1816 -263.60805238
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 222377
|
|
* Number of unique beta determinants 222323
|
|
|
|
.. >>>>> [ RES MEM : 4.853298 GB ] [ VIRT MEM : 14.691601 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10787.274635 s ] [ CPU TIME: 577860.482101 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 2621440
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 4.839260764420033
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.5127309145 0.004501 0.210E-02
|
|
1 -263.5251060276 0.004122 0.176E-03
|
|
2 -263.5253457711 0.004151 0.105E-04
|
|
3 -263.5253751258 0.004177 0.164E-05
|
|
4 -263.5253806500 0.004177 0.324E-06
|
|
5 -263.5253818069 0.004167 0.572E-07
|
|
6 -263.5253820277 0.004163 0.125E-07
|
|
7 -263.5253820722 0.004161 0.253E-08
|
|
8 -263.5253820807 0.004161 0.470E-09
|
|
9 -263.5253820823 0.004160 0.854E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.705433 GB ] [ VIRT MEM : 18.080402 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19906.552368 s ] [ CPU TIME: 589016.990798 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.166454 GB ] [ VIRT MEM : 14.953926 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19906.793604 s ] [ CPU TIME: 589035.345547 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.5253820822948
|
|
* S^2 of state 1 0.4160088177390150E-02
|
|
* Saved determinants 2621440
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 5.120495 GB ] [ VIRT MEM : 14.924629 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19926.993590 s ] [ CPU TIME: 589240.258091 s ] <<<<< ..
|
|
|
|
* Number of generators 2621438
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 4.749805 GB ] [ VIRT MEM : 14.574738 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19928.442595 s ] [ CPU TIME: 589347.861811 s ] <<<<< ..
|
|
|
|
* Number of selectors 2621438
|
|
* pt2_n_tasks_max 263
|
|
* PT2 Energy denominator -263.5253820822948
|
|
|
|
.. >>>>> [ RES MEM : 5.062630 GB ] [ VIRT MEM : 14.888710 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19929.620496 s ] [ CPU TIME: 589458.640464 s ] <<<<< ..
|
|
|
|
* Number of generators 2621438
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 5.062630 GB ] [ VIRT MEM : 14.888710 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19929.659757 s ] [ CPU TIME: 589458.679597 s ] <<<<< ..
|
|
|
|
* Number of selectors 2621438
|
|
* pt2_n_tasks_max 263
|
|
* Number of tasks 2889090
|
|
* Number of fragmented tasks 10664
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 50.31359925962985
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.581685 0.283E-02 0.401361 0.199E-01 0.008309 0.425E-03 2158.7999
|
|
4 -263.583221 0.255E-02 0.413828 0.193E-01 0.008500 0.352E-03 2522.6887
|
|
5 -263.584106 0.215E-02 0.422077 0.173E-01 0.008606 0.286E-03 2847.4618
|
|
6 -263.583539 0.183E-02 0.417184 0.149E-01 0.008538 0.241E-03 3182.9546
|
|
7 -263.583823 0.156E-02 0.418127 0.126E-01 0.008593 0.209E-03 3422.1823
|
|
8 -263.584171 0.139E-02 0.421010 0.112E-01 0.008646 0.188E-03 3754.9687
|
|
9 -263.583919 0.125E-02 0.418889 0.101E-01 0.008618 0.167E-03 4037.0396
|
|
10 -263.583817 0.111E-02 0.417123 0.914E-02 0.008620 0.147E-03 4091.2418
|
|
11 -263.584288 0.111E-02 0.420564 0.897E-02 0.008685 0.148E-03 4139.1435
|
|
12 -263.584456 0.103E-02 0.421846 0.836E-02 0.008707 0.135E-03 4329.4901
|
|
13 -263.584837 0.102E-02 0.424063 0.798E-02 0.008773 0.141E-03 4388.2816
|
|
14 -263.584690 0.951E-03 0.423108 0.744E-02 0.008750 0.132E-03 4566.9233
|
|
15 -263.584717 0.884E-03 0.422985 0.688E-02 0.008763 0.124E-03 4657.4925
|
|
16 -263.584672 0.827E-03 0.422868 0.643E-02 0.008755 0.116E-03 4679.1158
|
|
17 -263.584683 0.777E-03 0.423196 0.604E-02 0.008752 0.109E-03 4722.0616
|
|
18 -263.584627 0.732E-03 0.422720 0.574E-02 0.008745 0.102E-03 4832.6477
|
|
19 -263.584827 0.721E-03 0.423729 0.552E-02 0.008781 0.103E-03 5031.4839
|
|
20 -263.585217 0.782E-03 0.426465 0.589E-02 0.008839 0.113E-03 5242.5695
|
|
21 -263.584884 0.817E-03 0.423720 0.625E-02 0.008796 0.115E-03 5272.0805
|
|
22 -263.584896 0.777E-03 0.423636 0.595E-02 0.008799 0.110E-03 5328.9318
|
|
23 -263.584811 0.747E-03 0.423009 0.572E-02 0.008789 0.106E-03 5391.0278
|
|
24 -263.585010 0.743E-03 0.424768 0.575E-02 0.008812 0.104E-03 5486.9994
|
|
25 -263.585532 0.887E-03 0.428457 0.660E-02 0.008886 0.126E-03 5534.8086
|
|
26 -263.585549 0.852E-03 0.428662 0.634E-02 0.008887 0.121E-03 5573.8738
|
|
27 -263.585617 0.822E-03 0.429323 0.614E-02 0.008894 0.116E-03 5775.2203
|
|
28 -263.585665 0.791E-03 0.429623 0.589E-02 0.008904 0.112E-03 5912.4624
|
|
29 -263.585651 0.765E-03 0.429560 0.569E-02 0.008900 0.109E-03 6059.6048
|
|
30 -263.585558 0.739E-03 0.428593 0.553E-02 0.008893 0.105E-03 6209.2339
|
|
31 -263.585646 0.719E-03 0.429319 0.540E-02 0.008905 0.102E-03 6253.2992
|
|
32 -263.585571 0.700E-03 0.428866 0.525E-02 0.008893 0.993E-04 6384.7411
|
|
33 -263.585761 0.705E-03 0.430200 0.526E-02 0.008920 0.100E-03 6439.2933
|
|
34 -263.585546 0.723E-03 0.428258 0.550E-02 0.008897 0.101E-03 6576.8770
|
|
35 -263.585708 0.720E-03 0.429750 0.554E-02 0.008913 0.994E-04 6625.7697
|
|
36 -263.585724 0.701E-03 0.430146 0.541E-02 0.008910 0.966E-04 6670.7408
|
|
37 -263.585707 0.682E-03 0.429913 0.527E-02 0.008909 0.940E-04 6711.9940
|
|
38 -263.585689 0.664E-03 0.429944 0.513E-02 0.008903 0.916E-04 6745.5879
|
|
39 -263.585823 0.661E-03 0.430498 0.504E-02 0.008930 0.924E-04 6808.1073
|
|
40 -263.585852 0.645E-03 0.430940 0.494E-02 0.008930 0.901E-04 6851.0073
|
|
41 -263.585789 0.632E-03 0.430264 0.486E-02 0.008925 0.880E-04 6955.2324
|
|
42 -263.585971 0.641E-03 0.431809 0.499E-02 0.008948 0.884E-04 7042.2814
|
|
43 -263.586000 0.627E-03 0.432031 0.487E-02 0.008952 0.864E-04 7152.8624
|
|
44 -263.585928 0.617E-03 0.431588 0.478E-02 0.008940 0.852E-04 7188.6723
|
|
45 -263.586066 0.617E-03 0.432496 0.476E-02 0.008962 0.854E-04 7232.1198
|
|
46 -263.586073 0.603E-03 0.432728 0.467E-02 0.008961 0.835E-04 7259.5288
|
|
47 -263.586103 0.591E-03 0.432783 0.456E-02 0.008969 0.821E-04 7331.6636
|
|
48 -263.586100 0.577E-03 0.432691 0.446E-02 0.008969 0.804E-04 7375.6321
|
|
49 -263.586170 0.568E-03 0.433076 0.437E-02 0.008982 0.795E-04 7432.7547
|
|
50 -263.586172 0.557E-03 0.433199 0.428E-02 0.008981 0.778E-04 7489.0348
|
|
51 -263.586079 0.559E-03 0.432458 0.431E-02 0.008969 0.778E-04 7537.7230
|
|
52 -263.586043 0.549E-03 0.432276 0.423E-02 0.008964 0.765E-04 7565.0667
|
|
53 -263.585959 0.545E-03 0.431655 0.420E-02 0.008952 0.760E-04 7585.4540
|
|
54 -263.585913 0.539E-03 0.431153 0.417E-02 0.008949 0.745E-04 7621.6579
|
|
55 -263.585892 0.529E-03 0.431035 0.410E-02 0.008946 0.732E-04 7649.0384
|
|
56 -263.585906 0.520E-03 0.431206 0.403E-02 0.008946 0.719E-04 7664.6633
|
|
58 -263.585919 0.504E-03 0.431465 0.392E-02 0.008945 0.695E-04 7707.9656
|
|
59 -263.585919 0.496E-03 0.431399 0.385E-02 0.008947 0.683E-04 7709.3174
|
|
60 -263.585920 0.487E-03 0.431343 0.378E-02 0.008948 0.672E-04 7737.7573
|
|
61 -263.585966 0.481E-03 0.431776 0.375E-02 0.008953 0.663E-04 7759.0885
|
|
62 -263.585933 0.475E-03 0.431450 0.370E-02 0.008950 0.653E-04 7786.4385
|
|
63 -263.585953 0.465E-03 0.431640 0.362E-02 0.008952 0.643E-04 7830.7817
|
|
64 -263.585984 0.459E-03 0.431940 0.357E-02 0.008955 0.634E-04 7834.6686
|
|
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|
|
656 -263.586083 0.137E-03 0.432818 0.113E-02 0.008965 0.180E-04 14758.3977
|
|
657 -263.586090 0.137E-03 0.432864 0.113E-02 0.008966 0.180E-04 14769.2586
|
|
658 -263.586101 0.134E-03 0.432935 0.111E-02 0.008968 0.175E-04 14773.4098
|
|
659 -263.586098 0.134E-03 0.432902 0.110E-02 0.008967 0.175E-04 14776.5918
|
|
660 -263.586096 0.134E-03 0.432883 0.110E-02 0.008967 0.174E-04 14780.7218
|
|
661 -263.586092 0.134E-03 0.432841 0.110E-02 0.008967 0.174E-04 14792.9917
|
|
662 -263.586090 0.133E-03 0.432839 0.110E-02 0.008966 0.174E-04 14798.4701
|
|
663 -263.586085 0.133E-03 0.432790 0.110E-02 0.008966 0.174E-04 14804.0878
|
|
664 -263.586079 0.133E-03 0.432740 0.110E-02 0.008965 0.174E-04 14818.7019
|
|
667 -263.586090 0.133E-03 0.432806 0.110E-02 0.008967 0.174E-04 14820.7851
|
|
668 -263.586086 0.133E-03 0.432768 0.109E-02 0.008966 0.173E-04 14824.0407
|
|
669 -263.586092 0.133E-03 0.432813 0.109E-02 0.008967 0.173E-04 14835.9401
|
|
670 -263.586091 0.133E-03 0.432796 0.109E-02 0.008967 0.173E-04 14838.3292
|
|
671 -263.586099 0.133E-03 0.432855 0.109E-02 0.008968 0.173E-04 14840.9095
|
|
672 -263.586095 0.132E-03 0.432817 0.109E-02 0.008968 0.173E-04 14849.7394
|
|
674 -263.586096 0.132E-03 0.432838 0.109E-02 0.008968 0.173E-04 14853.8504
|
|
675 -263.586101 0.132E-03 0.432889 0.109E-02 0.008969 0.172E-04 14856.1331
|
|
676 -263.586096 0.132E-03 0.432842 0.109E-02 0.008968 0.172E-04 14864.1048
|
|
678 -263.586083 0.132E-03 0.432735 0.109E-02 0.008966 0.172E-04 14870.4470
|
|
679 -263.586082 0.132E-03 0.432735 0.109E-02 0.008966 0.172E-04 14881.9440
|
|
680 -263.586086 0.132E-03 0.432757 0.108E-02 0.008967 0.172E-04 14885.0493
|
|
681 -263.586089 0.131E-03 0.432790 0.108E-02 0.008967 0.172E-04 14894.5315
|
|
682 -263.586091 0.131E-03 0.432821 0.108E-02 0.008967 0.171E-04 14911.5949
|
|
683 -263.586091 0.131E-03 0.432830 0.108E-02 0.008967 0.171E-04 14913.0014
|
|
684 -263.586091 0.131E-03 0.432841 0.108E-02 0.008967 0.171E-04 14927.0997
|
|
685 -263.586092 0.131E-03 0.432857 0.108E-02 0.008967 0.171E-04 14932.0200
|
|
686 -263.586090 0.130E-03 0.432845 0.108E-02 0.008966 0.170E-04 14941.5148
|
|
688 -263.586084 0.130E-03 0.432784 0.107E-02 0.008966 0.170E-04 14942.6051
|
|
689 -263.586086 0.130E-03 0.432786 0.107E-02 0.008966 0.170E-04 14945.8486
|
|
690 -263.586087 0.130E-03 0.432797 0.107E-02 0.008967 0.169E-04 14950.4732
|
|
691 -263.586087 0.130E-03 0.432812 0.107E-02 0.008966 0.169E-04 14955.5456
|
|
693 -263.586093 0.129E-03 0.432852 0.107E-02 0.008967 0.169E-04 14960.2946
|
|
694 -263.586089 0.129E-03 0.432817 0.107E-02 0.008967 0.169E-04 14964.9424
|
|
695 -263.586091 0.129E-03 0.432842 0.106E-02 0.008967 0.168E-04 14970.9451
|
|
696 -263.586087 0.129E-03 0.432806 0.106E-02 0.008966 0.168E-04 14974.2113
|
|
697 -263.586091 0.129E-03 0.432837 0.106E-02 0.008967 0.168E-04 14975.3102
|
|
698 -263.586091 0.129E-03 0.432844 0.106E-02 0.008967 0.168E-04 14986.7297
|
|
700 -263.586083 0.128E-03 0.432781 0.106E-02 0.008966 0.168E-04 14991.1541
|
|
701 -263.586076 0.128E-03 0.432737 0.106E-02 0.008965 0.168E-04 14994.5392
|
|
702 -263.586067 0.128E-03 0.432661 0.106E-02 0.008964 0.168E-04 15001.7214
|
|
705 -263.586071 0.128E-03 0.432711 0.106E-02 0.008964 0.168E-04 15004.4058
|
|
706 -263.586080 0.128E-03 0.432785 0.106E-02 0.008965 0.168E-04 15007.5986
|
|
707 -263.586076 0.128E-03 0.432750 0.106E-02 0.008965 0.167E-04 15016.7132
|
|
708 -263.586077 0.128E-03 0.432778 0.106E-02 0.008965 0.167E-04 15018.5815
|
|
709 -263.586084 0.128E-03 0.432823 0.106E-02 0.008965 0.167E-04 15032.3787
|
|
710 -263.586084 0.128E-03 0.432836 0.106E-02 0.008965 0.167E-04 15040.7905
|
|
711 -263.586084 0.128E-03 0.432833 0.106E-02 0.008965 0.167E-04 15047.5515
|
|
713 -263.586075 0.128E-03 0.432758 0.105E-02 0.008964 0.167E-04 15063.5210
|
|
716 -263.586080 0.126E-03 0.432787 0.104E-02 0.008965 0.163E-04 15065.1348
|
|
717 -263.586088 0.126E-03 0.432843 0.104E-02 0.008966 0.164E-04 15069.2082
|
|
718 -263.586095 0.126E-03 0.432904 0.104E-02 0.008967 0.163E-04 15081.4659
|
|
719 -263.586093 0.126E-03 0.432891 0.104E-02 0.008967 0.163E-04 15093.2004
|
|
720 -263.586092 0.125E-03 0.432891 0.104E-02 0.008966 0.163E-04 15098.7859
|
|
722 -263.586082 0.125E-03 0.432802 0.104E-02 0.008965 0.163E-04 15108.0388
|
|
724 -263.586079 0.125E-03 0.432780 0.104E-02 0.008965 0.163E-04 15109.3736
|
|
725 -263.586072 0.125E-03 0.432726 0.104E-02 0.008964 0.163E-04 15112.7563
|
|
726 -263.586075 0.125E-03 0.432751 0.104E-02 0.008964 0.162E-04 15123.6167
|
|
730 -263.586067 0.125E-03 0.432693 0.103E-02 0.008963 0.162E-04 15127.3373
|
|
731 -263.586070 0.125E-03 0.432710 0.103E-02 0.008963 0.162E-04 15130.7122
|
|
732 -263.586069 0.125E-03 0.432695 0.103E-02 0.008963 0.162E-04 15131.8309
|
|
733 -263.586061 0.125E-03 0.432639 0.103E-02 0.008962 0.162E-04 15139.2076
|
|
734 -263.586060 0.124E-03 0.432625 0.103E-02 0.008962 0.162E-04 15143.8095
|
|
735 -263.586064 0.124E-03 0.432659 0.103E-02 0.008963 0.162E-04 15153.5218
|
|
737 -263.586060 0.124E-03 0.432630 0.103E-02 0.008962 0.161E-04 15156.9754
|
|
738 -263.586057 0.124E-03 0.432607 0.103E-02 0.008962 0.161E-04 15161.0789
|
|
739 -263.586063 0.124E-03 0.432650 0.103E-02 0.008962 0.161E-04 15170.4295
|
|
741 -263.586057 0.124E-03 0.432610 0.102E-02 0.008962 0.161E-04 15179.4658
|
|
742 -263.586053 0.123E-03 0.432574 0.102E-02 0.008961 0.160E-04 15184.8288
|
|
743 -263.586050 0.123E-03 0.432537 0.102E-02 0.008961 0.160E-04 15188.5736
|
|
744 -263.586051 0.123E-03 0.432544 0.102E-02 0.008961 0.160E-04 15193.9063
|
|
745 -263.586055 0.123E-03 0.432583 0.102E-02 0.008962 0.160E-04 15200.4692
|
|
746 -263.586061 0.123E-03 0.432638 0.102E-02 0.008962 0.160E-04 15209.7975
|
|
747 -263.586060 0.123E-03 0.432630 0.102E-02 0.008962 0.160E-04 15222.3040
|
|
748 -263.586062 0.123E-03 0.432629 0.102E-02 0.008963 0.160E-04 15232.9401
|
|
752 -263.586081 0.123E-03 0.432789 0.102E-02 0.008965 0.159E-04 15235.7860
|
|
753 -263.586076 0.123E-03 0.432754 0.102E-02 0.008964 0.159E-04 15237.6642
|
|
754 -263.586087 0.123E-03 0.432852 0.102E-02 0.008966 0.160E-04 15239.6690
|
|
755 -263.586086 0.123E-03 0.432837 0.102E-02 0.008965 0.159E-04 15242.3571
|
|
756 -263.586080 0.123E-03 0.432786 0.102E-02 0.008965 0.159E-04 15247.7334
|
|
757 -263.586080 0.123E-03 0.432776 0.102E-02 0.008965 0.159E-04 15249.1197
|
|
758 -263.586078 0.122E-03 0.432769 0.101E-02 0.008965 0.159E-04 15253.0276
|
|
759 -263.586075 0.122E-03 0.432745 0.101E-02 0.008964 0.159E-04 15257.9893
|
|
760 -263.586078 0.122E-03 0.432770 0.101E-02 0.008965 0.159E-04 15265.9181
|
|
761 -263.586077 0.122E-03 0.432756 0.101E-02 0.008965 0.158E-04 15271.1892
|
|
762 -263.586078 0.122E-03 0.432774 0.101E-02 0.008965 0.158E-04 15283.1373
|
|
764 -263.586085 0.122E-03 0.432816 0.101E-02 0.008966 0.158E-04 15284.6220
|
|
766 -263.586072 0.121E-03 0.432715 0.101E-02 0.008964 0.156E-04 15292.1724
|
|
767 -263.586067 0.121E-03 0.432671 0.101E-02 0.008963 0.156E-04 15296.7677
|
|
768 -263.586072 0.121E-03 0.432704 0.100E-02 0.008964 0.156E-04 15301.1569
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
8.963840528014529E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 5.550194 GB ] [ VIRT MEM : 15.416149 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35242.434870 s ] [ CPU TIME: 2542861.922734 s ] <<<<< ..
|
|
|
|
* Number of generators 2621438
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 5.551056 GB ] [ VIRT MEM : 15.417126 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 35242.498527 s ] [ CPU TIME: 2542861.985707 s ] <<<<< ..
|
|
|
|
* Number of selectors 2621438
|
|
* pt2_n_tasks_max 263
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9310108107871137
|
|
|
|
Summary at N_det = 2621440
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.52538208
|
|
# PT2 -0.06068944 0.00012076
|
|
# rPT2 -0.06015026 0.00011969
|
|
#
|
|
# E+PT2 -263.58607152 0.00012076
|
|
# E+rPT2 -263.58553235 0.00011969
|
|
# ============ =============================
|
|
|
|
N_det = 2621440
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 4.160088177390150E-003
|
|
E = -263.525382082295
|
|
Variance = 0.432704427376858 +/- 1.004563020718108E-003
|
|
PT norm = 9.467756084740739E-002 +/- 8.243834676330771E-005
|
|
PT2 = -6.068944037532405E-002 +/- 1.207609895460738E-004
|
|
rPT2 = -6.015026300998442E-002 +/- 1.196881242868691E-004
|
|
E+PT2 = -263.586071522670 +/- 1.207609895460738E-004
|
|
E+rPT2 = -263.585532345305 +/- 1.196881242868691E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.60722245811
|
|
Vee = 296.512316727335
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.317983428042
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0691 -263.61060732
|
|
-0.0788 -263.61110920
|
|
-0.0896 -263.61060819
|
|
-0.1016 -263.61072246
|
|
-0.1155 -263.61054194
|
|
-0.1329 -263.60957702
|
|
-0.1541 -263.60905574
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 376970
|
|
* Number of unique beta determinants 376758
|
|
|
|
.. >>>>> [ RES MEM : 6.447536 GB ] [ VIRT MEM : 16.415279 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 38055.981021 s ] [ CPU TIME: 2546421.150454 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 5242880
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 9.322584223002195
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.5253820823 0.004160 0.185E-02
|
|
1 -263.5367086811 0.003755 0.145E-03
|
|
2 -263.5369260468 0.003781 0.102E-04
|
|
3 -263.5369540856 0.003792 0.160E-05
|
|
4 -263.5369595580 0.003788 0.327E-06
|
|
5 -263.5369607819 0.003777 0.639E-07
|
|
6 -263.5369610314 0.003771 0.158E-07
|
|
7 -263.5369610881 0.003770 0.353E-08
|
|
8 -263.5369611010 0.003769 0.794E-09
|
|
9 -263.5369611037 0.003768 0.157E-09
|
|
10 -263.5369611042 0.003768 0.303E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 11.415390 GB ] [ VIRT MEM : 22.239365 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 72099.599107 s ] [ CPU TIME: 2585014.659947 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.946751 GB ] [ VIRT MEM : 15.831146 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 72100.119125 s ] [ CPU TIME: 2585030.267963 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.5369611042183
|
|
* S^2 of state 1 0.3768300236424323E-02
|
|
* Saved determinants 5242880
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 5.931023 GB ] [ VIRT MEM : 15.831146 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 72132.954221 s ] [ CPU TIME: 2585294.416630 s ] <<<<< ..
|
|
|
|
* Number of generators 5242876
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 6.117203 GB ] [ VIRT MEM : 16.108219 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 72135.533025 s ] [ CPU TIME: 2585413.726248 s ] <<<<< ..
|
|
|
|
* Number of selectors 5242876
|
|
* pt2_n_tasks_max 525
|
|
* PT2 Energy denominator -263.5369611042183
|
|
|
|
.. >>>>> [ RES MEM : 6.722824 GB ] [ VIRT MEM : 16.693668 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 72138.064194 s ] [ CPU TIME: 2585636.764726 s ] <<<<< ..
|
|
|
|
* Number of generators 5242876
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 6.722824 GB ] [ VIRT MEM : 16.693668 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 72138.142863 s ] [ CPU TIME: 2585636.843238 s ] <<<<< ..
|
|
|
|
* Number of selectors 5242876
|
|
* pt2_n_tasks_max 525
|
|
* Number of tasks 5695376
|
|
* Number of fragmented tasks 11296
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 58.56300031587482
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.588361 0.425E-02 0.373279 0.321E-01 0.007438 0.568E-03 5581.5047
|
|
4 -263.587854 0.290E-02 0.369347 0.219E-01 0.007367 0.389E-03 6556.7184
|
|
5 -263.587884 0.220E-02 0.370780 0.167E-01 0.007356 0.294E-03 7391.3110
|
|
6 -263.587674 0.178E-02 0.368296 0.136E-01 0.007346 0.238E-03 8319.1793
|
|
7 -263.587116 0.160E-02 0.363383 0.125E-01 0.007275 0.213E-03 8975.7862
|
|
8 -263.588476 0.197E-02 0.375425 0.165E-01 0.007428 0.242E-03 9900.4669
|
|
9 -263.588529 0.174E-02 0.376160 0.145E-01 0.007431 0.213E-03 10640.8541
|
|
10 -263.588491 0.155E-02 0.376213 0.130E-01 0.007422 0.189E-03 10908.2787
|
|
11 -263.589059 0.152E-02 0.380851 0.127E-01 0.007492 0.186E-03 11035.0664
|
|
12 -263.588661 0.144E-02 0.377768 0.120E-01 0.007440 0.177E-03 11401.5855
|
|
13 -263.588527 0.133E-02 0.378385 0.110E-01 0.007402 0.167E-03 11536.4177
|
|
14 -263.588298 0.125E-02 0.375724 0.105E-01 0.007386 0.156E-03 12042.4334
|
|
15 -263.588695 0.123E-02 0.379042 0.103E-01 0.007433 0.153E-03 12442.0642
|
|
16 -263.588418 0.118E-02 0.377128 0.980E-02 0.007393 0.148E-03 12494.8694
|
|
17 -263.588433 0.111E-02 0.377052 0.919E-02 0.007401 0.139E-03 12602.7558
|
|
18 -263.588274 0.105E-02 0.376070 0.870E-02 0.007375 0.134E-03 12791.5440
|
|
19 -263.588683 0.108E-02 0.379539 0.894E-02 0.007424 0.136E-03 13369.3611
|
|
20 -263.588903 0.104E-02 0.382392 0.891E-02 0.007437 0.129E-03 13909.3264
|
|
21 -263.588606 0.104E-02 0.379667 0.890E-02 0.007404 0.127E-03 13993.1382
|
|
22 -263.588766 0.100E-02 0.380875 0.857E-02 0.007423 0.123E-03 14130.0903
|
|
23 -263.588683 0.958E-03 0.380270 0.820E-02 0.007410 0.117E-03 14238.3969
|
|
24 -263.588707 0.917E-03 0.380597 0.785E-02 0.007409 0.112E-03 14372.7259
|
|
25 -263.588823 0.887E-03 0.381340 0.757E-02 0.007426 0.109E-03 14478.7860
|
|
26 -263.588841 0.851E-03 0.381528 0.727E-02 0.007428 0.105E-03 14569.0322
|
|
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994 -263.589836 0.114E-03 0.387700 0.978E-03 0.007586 0.144E-04 40067.4751
|
|
995 -263.589834 0.114E-03 0.387679 0.977E-03 0.007585 0.144E-04 40087.6070
|
|
996 -263.589833 0.114E-03 0.387664 0.976E-03 0.007585 0.144E-04 40094.8095
|
|
997 -263.589835 0.114E-03 0.387685 0.976E-03 0.007585 0.144E-04 40099.9134
|
|
998 -263.589836 0.114E-03 0.387710 0.975E-03 0.007585 0.144E-04 40114.1863
|
|
999 -263.589836 0.114E-03 0.387711 0.974E-03 0.007585 0.144E-04 40117.0846
|
|
1000 -263.589831 0.114E-03 0.387672 0.974E-03 0.007585 0.144E-04 40120.7021
|
|
1001 -263.589829 0.114E-03 0.387651 0.973E-03 0.007584 0.144E-04 40126.8886
|
|
1002 -263.589826 0.114E-03 0.387629 0.972E-03 0.007584 0.143E-04 40143.7091
|
|
1004 -263.589828 0.113E-03 0.387635 0.970E-03 0.007584 0.143E-04 40153.7070
|
|
1005 -263.589820 0.114E-03 0.387566 0.972E-03 0.007583 0.143E-04 40168.9204
|
|
1007 -263.589828 0.114E-03 0.387629 0.971E-03 0.007584 0.143E-04 40172.0682
|
|
1008 -263.589829 0.113E-03 0.387645 0.970E-03 0.007585 0.143E-04 40181.0657
|
|
1009 -263.589822 0.114E-03 0.387583 0.971E-03 0.007584 0.143E-04 40185.4195
|
|
1010 -263.589825 0.113E-03 0.387599 0.971E-03 0.007584 0.143E-04 40194.8544
|
|
1011 -263.589823 0.113E-03 0.387579 0.970E-03 0.007584 0.143E-04 40197.7758
|
|
1012 -263.589821 0.113E-03 0.387558 0.969E-03 0.007584 0.143E-04 40205.1309
|
|
1013 -263.589819 0.113E-03 0.387531 0.968E-03 0.007584 0.143E-04 40219.9230
|
|
1015 -263.589817 0.113E-03 0.387515 0.967E-03 0.007583 0.143E-04 40224.5256
|
|
1016 -263.589823 0.113E-03 0.387569 0.967E-03 0.007584 0.143E-04 40230.9987
|
|
1017 -263.589819 0.113E-03 0.387539 0.967E-03 0.007584 0.143E-04 40233.8396
|
|
1018 -263.589813 0.113E-03 0.387491 0.967E-03 0.007583 0.143E-04 40246.4513
|
|
1019 -263.589810 0.113E-03 0.387454 0.967E-03 0.007582 0.142E-04 40252.2940
|
|
1020 -263.589809 0.113E-03 0.387446 0.966E-03 0.007582 0.142E-04 40256.9080
|
|
1021 -263.589810 0.113E-03 0.387458 0.965E-03 0.007582 0.142E-04 40275.5114
|
|
1022 -263.589812 0.113E-03 0.387492 0.965E-03 0.007583 0.142E-04 40279.9375
|
|
1023 -263.589808 0.113E-03 0.387462 0.964E-03 0.007582 0.142E-04 40297.2662
|
|
1024 -263.589813 0.113E-03 0.387510 0.964E-03 0.007582 0.142E-04 40299.2501
|
|
1025 -263.589810 0.113E-03 0.387486 0.964E-03 0.007582 0.142E-04 40301.7567
|
|
1026 -263.589806 0.113E-03 0.387451 0.963E-03 0.007582 0.142E-04 40313.3813
|
|
1027 -263.589799 0.113E-03 0.387396 0.964E-03 0.007581 0.142E-04 40327.5714
|
|
1028 -263.589799 0.113E-03 0.387391 0.963E-03 0.007581 0.142E-04 40329.6167
|
|
1029 -263.589800 0.112E-03 0.387408 0.962E-03 0.007581 0.142E-04 40336.0254
|
|
1030 -263.589805 0.112E-03 0.387446 0.962E-03 0.007581 0.142E-04 40348.5776
|
|
1032 -263.589797 0.112E-03 0.387385 0.962E-03 0.007580 0.142E-04 40355.7250
|
|
1033 -263.589794 0.112E-03 0.387358 0.962E-03 0.007580 0.142E-04 40359.8590
|
|
1034 -263.589792 0.112E-03 0.387338 0.961E-03 0.007580 0.142E-04 40373.2433
|
|
1036 -263.589801 0.112E-03 0.387414 0.961E-03 0.007581 0.142E-04 40378.9472
|
|
1038 -263.589793 0.112E-03 0.387332 0.961E-03 0.007580 0.142E-04 40381.2864
|
|
1039 -263.589791 0.112E-03 0.387312 0.960E-03 0.007580 0.142E-04 40386.7940
|
|
1040 -263.589788 0.112E-03 0.387297 0.960E-03 0.007579 0.141E-04 40399.3254
|
|
1041 -263.589797 0.112E-03 0.387366 0.961E-03 0.007581 0.142E-04 40400.3492
|
|
1042 -263.589798 0.112E-03 0.387377 0.960E-03 0.007581 0.142E-04 40424.1820
|
|
1043 -263.589793 0.112E-03 0.387330 0.961E-03 0.007580 0.142E-04 40428.4359
|
|
1044 -263.589793 0.112E-03 0.387340 0.960E-03 0.007580 0.141E-04 40432.5821
|
|
1045 -263.589796 0.112E-03 0.387372 0.959E-03 0.007580 0.141E-04 40438.5401
|
|
1046 -263.589794 0.112E-03 0.387350 0.959E-03 0.007580 0.141E-04 40450.5713
|
|
1047 -263.589802 0.112E-03 0.387397 0.959E-03 0.007581 0.142E-04 40461.3511
|
|
1048 -263.589803 0.112E-03 0.387408 0.958E-03 0.007581 0.141E-04 40462.6755
|
|
1049 -263.589799 0.112E-03 0.387376 0.958E-03 0.007581 0.141E-04 40482.2997
|
|
1052 -263.589793 0.112E-03 0.387320 0.955E-03 0.007580 0.141E-04 40487.5439
|
|
1053 -263.589792 0.112E-03 0.387316 0.955E-03 0.007580 0.141E-04 40494.5462
|
|
1054 -263.589789 0.112E-03 0.387289 0.954E-03 0.007580 0.141E-04 40508.4743
|
|
1055 -263.589787 0.111E-03 0.387272 0.953E-03 0.007580 0.141E-04 40509.7336
|
|
1056 -263.589786 0.111E-03 0.387261 0.952E-03 0.007580 0.141E-04 40516.8934
|
|
1057 -263.589786 0.111E-03 0.387263 0.952E-03 0.007580 0.140E-04 40524.4215
|
|
1058 -263.589781 0.111E-03 0.387225 0.951E-03 0.007579 0.140E-04 40533.4718
|
|
1059 -263.589780 0.111E-03 0.387204 0.951E-03 0.007579 0.140E-04 40535.8712
|
|
1060 -263.589778 0.111E-03 0.387181 0.950E-03 0.007579 0.140E-04 40544.4498
|
|
1061 -263.589774 0.111E-03 0.387150 0.950E-03 0.007578 0.140E-04 40558.7834
|
|
1062 -263.589770 0.111E-03 0.387119 0.949E-03 0.007578 0.140E-04 40562.5688
|
|
1063 -263.589767 0.111E-03 0.387092 0.949E-03 0.007577 0.140E-04 40566.2845
|
|
1064 -263.589763 0.111E-03 0.387057 0.949E-03 0.007577 0.140E-04 40585.5535
|
|
1066 -263.589785 0.112E-03 0.387228 0.954E-03 0.007580 0.141E-04 40592.2836
|
|
1067 -263.589793 0.112E-03 0.387302 0.956E-03 0.007580 0.141E-04 40613.3120
|
|
1068 -263.589794 0.112E-03 0.387319 0.956E-03 0.007581 0.141E-04 40620.2322
|
|
1070 -263.589804 0.112E-03 0.387381 0.959E-03 0.007582 0.142E-04 40639.7088
|
|
1071 -263.589804 0.112E-03 0.387377 0.958E-03 0.007582 0.142E-04 40641.3537
|
|
1072 -263.589806 0.112E-03 0.387386 0.958E-03 0.007583 0.142E-04 40668.9469
|
|
1074 -263.589802 0.112E-03 0.387346 0.956E-03 0.007582 0.141E-04 40678.4795
|
|
1075 -263.589809 0.112E-03 0.387405 0.957E-03 0.007583 0.141E-04 40684.6762
|
|
1076 -263.589811 0.112E-03 0.387413 0.956E-03 0.007583 0.141E-04 40695.7548
|
|
1077 -263.589809 0.112E-03 0.387393 0.956E-03 0.007583 0.141E-04 40703.6651
|
|
1078 -263.589808 0.112E-03 0.387388 0.955E-03 0.007583 0.141E-04 40720.1870
|
|
1079 -263.589813 0.112E-03 0.387439 0.955E-03 0.007583 0.141E-04 40725.8661
|
|
1080 -263.589809 0.112E-03 0.387407 0.955E-03 0.007583 0.141E-04 40745.3480
|
|
1082 -263.589807 0.112E-03 0.387400 0.954E-03 0.007583 0.141E-04 40751.6279
|
|
1083 -263.589814 0.112E-03 0.387453 0.954E-03 0.007584 0.141E-04 40752.8939
|
|
1084 -263.589815 0.112E-03 0.387453 0.953E-03 0.007584 0.141E-04 40758.5163
|
|
1085 -263.589814 0.112E-03 0.387453 0.952E-03 0.007584 0.141E-04 40771.5740
|
|
1087 -263.589827 0.112E-03 0.387561 0.954E-03 0.007585 0.141E-04 40776.2258
|
|
1088 -263.589827 0.112E-03 0.387577 0.953E-03 0.007585 0.141E-04 40781.0355
|
|
1089 -263.589826 0.112E-03 0.387566 0.953E-03 0.007585 0.141E-04 40799.5278
|
|
1090 -263.589822 0.112E-03 0.387543 0.952E-03 0.007584 0.141E-04 40804.4727
|
|
1091 -263.589827 0.112E-03 0.387596 0.953E-03 0.007585 0.141E-04 40821.8430
|
|
1092 -263.589828 0.111E-03 0.387602 0.952E-03 0.007585 0.141E-04 40828.7063
|
|
1093 -263.589822 0.112E-03 0.387552 0.952E-03 0.007584 0.141E-04 40830.9072
|
|
1094 -263.589819 0.111E-03 0.387528 0.952E-03 0.007584 0.141E-04 40835.5228
|
|
1095 -263.589821 0.111E-03 0.387540 0.951E-03 0.007584 0.141E-04 40847.9378
|
|
1096 -263.589826 0.111E-03 0.387586 0.951E-03 0.007585 0.140E-04 40857.6810
|
|
1097 -263.589828 0.111E-03 0.387610 0.951E-03 0.007585 0.140E-04 40872.6702
|
|
1098 -263.589831 0.111E-03 0.387653 0.951E-03 0.007585 0.140E-04 40874.3993
|
|
1099 -263.589836 0.111E-03 0.387690 0.951E-03 0.007586 0.140E-04 40881.8544
|
|
1101 -263.589831 0.111E-03 0.387650 0.949E-03 0.007585 0.140E-04 40888.0703
|
|
1102 -263.589832 0.111E-03 0.387665 0.949E-03 0.007585 0.140E-04 40897.6394
|
|
1103 -263.589829 0.111E-03 0.387636 0.948E-03 0.007585 0.140E-04 40903.2430
|
|
1104 -263.589829 0.111E-03 0.387641 0.947E-03 0.007585 0.140E-04 40905.3231
|
|
1105 -263.589828 0.111E-03 0.387632 0.946E-03 0.007585 0.140E-04 40913.2934
|
|
1106 -263.589826 0.111E-03 0.387615 0.946E-03 0.007584 0.139E-04 40923.3550
|
|
1107 -263.589824 0.111E-03 0.387591 0.945E-03 0.007584 0.139E-04 40928.1612
|
|
1108 -263.589822 0.110E-03 0.387578 0.944E-03 0.007584 0.139E-04 40933.0527
|
|
1109 -263.589829 0.111E-03 0.387618 0.944E-03 0.007585 0.140E-04 40938.6914
|
|
1110 -263.589827 0.111E-03 0.387604 0.944E-03 0.007585 0.140E-04 40949.7445
|
|
1112 -263.589821 0.110E-03 0.387551 0.943E-03 0.007584 0.139E-04 40958.4624
|
|
1113 -263.589829 0.111E-03 0.387622 0.945E-03 0.007585 0.140E-04 40962.6465
|
|
1114 -263.589830 0.111E-03 0.387629 0.944E-03 0.007585 0.140E-04 40973.6693
|
|
1116 -263.589836 0.110E-03 0.387682 0.943E-03 0.007586 0.139E-04 40980.3759
|
|
1117 -263.589841 0.110E-03 0.387728 0.943E-03 0.007586 0.139E-04 40999.1311
|
|
1118 -263.589839 0.110E-03 0.387717 0.942E-03 0.007586 0.139E-04 41001.2242
|
|
1119 -263.589839 0.110E-03 0.387726 0.942E-03 0.007586 0.139E-04 41015.4200
|
|
1120 -263.589838 0.110E-03 0.387716 0.941E-03 0.007586 0.139E-04 41024.4928
|
|
1122 -263.589831 0.110E-03 0.387654 0.941E-03 0.007585 0.139E-04 41036.2023
|
|
1123 -263.589828 0.110E-03 0.387631 0.940E-03 0.007585 0.139E-04 41050.4756
|
|
1125 -263.589832 0.110E-03 0.387664 0.939E-03 0.007585 0.139E-04 41051.7524
|
|
1126 -263.589829 0.110E-03 0.387636 0.939E-03 0.007585 0.139E-04 41077.1652
|
|
1127 -263.589831 0.110E-03 0.387661 0.938E-03 0.007585 0.139E-04 41084.2624
|
|
1128 -263.589827 0.110E-03 0.387625 0.938E-03 0.007584 0.139E-04 41102.6129
|
|
1131 -263.589823 0.110E-03 0.387579 0.937E-03 0.007584 0.138E-04 41107.8141
|
|
1132 -263.589822 0.110E-03 0.387572 0.936E-03 0.007584 0.138E-04 41113.3886
|
|
1133 -263.589816 0.110E-03 0.387522 0.936E-03 0.007583 0.138E-04 41128.8013
|
|
1135 -263.589813 0.110E-03 0.387496 0.935E-03 0.007583 0.138E-04 41130.2537
|
|
1136 -263.589818 0.110E-03 0.387530 0.935E-03 0.007583 0.138E-04 41133.5486
|
|
1137 -263.589819 0.109E-03 0.387543 0.935E-03 0.007584 0.138E-04 41137.9439
|
|
1138 -263.589819 0.109E-03 0.387538 0.934E-03 0.007584 0.138E-04 41157.1391
|
|
1141 -263.589822 0.109E-03 0.387570 0.931E-03 0.007584 0.138E-04 41169.4204
|
|
1142 -263.589819 0.109E-03 0.387543 0.931E-03 0.007584 0.138E-04 41189.4514
|
|
1145 -263.589815 0.109E-03 0.387504 0.930E-03 0.007583 0.138E-04 41195.8541
|
|
1146 -263.589812 0.109E-03 0.387487 0.929E-03 0.007583 0.138E-04 41198.8670
|
|
1147 -263.589811 0.109E-03 0.387477 0.928E-03 0.007583 0.137E-04 41215.2310
|
|
1148 -263.589810 0.109E-03 0.387468 0.928E-03 0.007583 0.137E-04 41217.2315
|
|
1149 -263.589815 0.109E-03 0.387511 0.928E-03 0.007583 0.137E-04 41228.8387
|
|
1150 -263.589814 0.109E-03 0.387503 0.927E-03 0.007583 0.137E-04 41245.3763
|
|
1152 -263.589811 0.108E-03 0.387492 0.926E-03 0.007583 0.137E-04 41250.0834
|
|
1153 -263.589811 0.108E-03 0.387492 0.925E-03 0.007582 0.137E-04 41255.1181
|
|
1154 -263.589808 0.108E-03 0.387467 0.924E-03 0.007582 0.137E-04 41259.9676
|
|
1155 -263.589805 0.108E-03 0.387448 0.924E-03 0.007582 0.137E-04 41271.6752
|
|
1156 -263.589805 0.108E-03 0.387444 0.923E-03 0.007582 0.137E-04 41275.2280
|
|
1157 -263.589804 0.108E-03 0.387426 0.922E-03 0.007582 0.137E-04 41280.3850
|
|
1158 -263.589804 0.108E-03 0.387439 0.922E-03 0.007582 0.136E-04 41284.6459
|
|
1159 -263.589808 0.108E-03 0.387456 0.921E-03 0.007582 0.136E-04 41298.3489
|
|
1161 -263.589806 0.108E-03 0.387445 0.920E-03 0.007582 0.136E-04 41302.2968
|
|
1162 -263.589810 0.108E-03 0.387477 0.920E-03 0.007583 0.136E-04 41308.6900
|
|
1163 -263.589811 0.108E-03 0.387480 0.919E-03 0.007583 0.136E-04 41324.2154
|
|
1164 -263.589813 0.108E-03 0.387499 0.918E-03 0.007583 0.136E-04 41327.8942
|
|
1165 -263.589809 0.108E-03 0.387473 0.918E-03 0.007582 0.136E-04 41350.4555
|
|
1167 -263.589810 0.107E-03 0.387486 0.916E-03 0.007582 0.136E-04 41357.8413
|
|
1168 -263.589809 0.107E-03 0.387479 0.916E-03 0.007582 0.136E-04 41363.0588
|
|
1169 -263.589806 0.107E-03 0.387450 0.915E-03 0.007582 0.136E-04 41377.5544
|
|
1171 -263.589799 0.107E-03 0.387388 0.915E-03 0.007581 0.136E-04 41387.8749
|
|
1173 -263.589783 0.105E-03 0.387239 0.897E-03 0.007579 0.132E-04 41394.9699
|
|
1174 -263.589788 0.105E-03 0.387280 0.897E-03 0.007580 0.132E-04 41404.5295
|
|
1175 -263.589783 0.105E-03 0.387239 0.897E-03 0.007579 0.132E-04 41406.0027
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
7.579271568026126E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 7.832947 GB ] [ VIRT MEM : 17.822418 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 113568.272280 s ] [ CPU TIME: 7869337.824702 s ] <<<<< ..
|
|
|
|
* Number of generators 5242876
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 7.910950 GB ] [ VIRT MEM : 17.901527 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 113568.388662 s ] [ CPU TIME: 7869337.940332 s ] <<<<< ..
|
|
|
|
* Number of selectors 5242876
|
|
* pt2_n_tasks_max 525
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9401363233735087
|
|
|
|
Summary at N_det = 5242880
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.53696110
|
|
# PT2 -0.05282193 0.00010490
|
|
# rPT2 -0.05242459 0.00010411
|
|
#
|
|
# E+PT2 -263.58978304 0.00010490
|
|
# E+rPT2 -263.58938570 0.00010411
|
|
# ============ =============================
|
|
|
|
N_det = 5242880
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 3.768300236424323E-003
|
|
E = -263.536961104218
|
|
Variance = 0.387239498061084 +/- 8.971260141695421E-004
|
|
PT norm = 8.705901198627358E-002 +/- 7.600562465106731E-005
|
|
PT2 = -5.282193113379332E-002 +/- 1.048968091038874E-004
|
|
rPT2 = -5.242459092235015E-002 +/- 1.041077482078841E-004
|
|
E+PT2 = -263.589783035352 +/- 1.048968091038874E-004
|
|
E+rPT2 = -263.589385695141 +/- 1.041077482078841E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.61828795672
|
|
Vee = 296.488725043625
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.341061588430
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0602 -263.61553362
|
|
-0.0691 -263.61305936
|
|
-0.0788 -263.61241112
|
|
-0.0896 -263.61166387
|
|
-0.1016 -263.61145867
|
|
-0.1155 -263.61114701
|
|
-0.1329 -263.61026292
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 638634
|
|
* Number of unique beta determinants 638664
|
|
|
|
.. >>>>> [ RES MEM : 9.853016 GB ] [ VIRT MEM : 20.016872 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 125054.546300 s ] [ CPU TIME: 7882234.588841 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 10485760
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 18.03994876518846
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.5369611042 0.003768 0.163E-02
|
|
1 -263.5473009724 0.003334 0.154E-03
|
|
2 -263.5475170701 0.003362 0.123E-04
|
|
3 -263.5475474217 0.003383 0.155E-05
|
|
4 -263.5475532379 0.003379 0.355E-06
|
|
5 -263.5475547088 0.003372 0.841E-07
|
|
6 -263.5475550406 0.003367 0.205E-07
|
|
7 -263.5475551261 0.003366 0.579E-08
|
|
8 -263.5475551479 0.003365 0.143E-08
|
|
9 -263.5475551535 0.003364 0.353E-09
|
|
10 -263.5475551548 0.003364 0.800E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 19.936176 GB ] [ VIRT MEM : 31.829655 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 169298.574867 s ] [ CPU TIME: 7932725.245306 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 8.998703 GB ] [ VIRT MEM : 19.015186 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 169299.773338 s ] [ CPU TIME: 7932729.684999 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.5475551547548
|
|
* S^2 of state 1 0.3364337174796352E-02
|
|
* Saved determinants 10485760
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 8.979572 GB ] [ VIRT MEM : 19.005417 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 169369.659108 s ] [ CPU TIME: 7933208.947866 s ] <<<<< ..
|
|
|
|
* Number of generators 10485740
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 9.221920 GB ] [ VIRT MEM : 19.603432 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 169375.203111 s ] [ CPU TIME: 7933374.685419 s ] <<<<< ..
|
|
|
|
* Number of selectors 10485740
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -263.5475551547548
|
|
|
|
.. >>>>> [ RES MEM : 10.628468 GB ] [ VIRT MEM : 21.014404 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 169382.034963 s ] [ CPU TIME: 7933983.840104 s ] <<<<< ..
|
|
|
|
* Number of generators 10485740
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 10.628468 GB ] [ VIRT MEM : 21.014404 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 169382.173401 s ] [ CPU TIME: 7933983.978411 s ] <<<<< ..
|
|
|
|
* Number of selectors 10485740
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 11176223
|
|
* Number of fragmented tasks 11955
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 59.15755902901292
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.593578 0.785E-03 0.347507 0.900E-02 0.006419 0.922E-04 1060.7587
|
|
4 -263.592616 0.118E-02 0.337457 0.126E-01 0.006325 0.120E-03 1239.9276
|
|
5 -263.591779 0.126E-02 0.330169 0.123E-01 0.006229 0.137E-03 1410.1160
|
|
6 -263.591681 0.102E-02 0.329765 0.987E-02 0.006208 0.113E-03 1574.7374
|
|
7 -263.591055 0.108E-02 0.324595 0.987E-02 0.006130 0.125E-03 1677.9704
|
|
8 -263.590579 0.105E-02 0.320247 0.961E-02 0.006075 0.121E-03 1837.6158
|
|
9 -263.591538 0.136E-02 0.328627 0.121E-01 0.006185 0.156E-03 1991.8608
|
|
10 -263.592361 0.148E-02 0.335384 0.129E-01 0.006287 0.174E-03 2026.8370
|
|
11 -263.592190 0.135E-02 0.333493 0.118E-01 0.006275 0.157E-03 2048.8205
|
|
12 -263.592595 0.129E-02 0.336996 0.113E-01 0.006324 0.153E-03 2136.8235
|
|
13 -263.592320 0.122E-02 0.335223 0.105E-01 0.006283 0.146E-03 2167.4912
|
|
14 -263.592791 0.122E-02 0.339826 0.108E-01 0.006328 0.143E-03 2245.2431
|
|
15 -263.592466 0.119E-02 0.336480 0.106E-01 0.006299 0.136E-03 2312.1128
|
|
16 -263.592436 0.111E-02 0.336422 0.988E-02 0.006290 0.128E-03 2317.2313
|
|
17 -263.592924 0.115E-02 0.340820 0.103E-01 0.006350 0.134E-03 2341.0902
|
|
18 -263.592831 0.109E-02 0.339724 0.976E-02 0.006343 0.127E-03 2397.7282
|
|
19 -263.592875 0.103E-02 0.340249 0.924E-02 0.006344 0.120E-03 2518.4571
|
|
20 -263.592853 0.971E-03 0.339733 0.872E-02 0.006346 0.113E-03 2625.4009
|
|
21 -263.592869 0.923E-03 0.340081 0.830E-02 0.006344 0.108E-03 2639.5683
|
|
22 -263.592944 0.883E-03 0.340893 0.795E-02 0.006351 0.103E-03 2685.4943
|
|
23 -263.593155 0.865E-03 0.342853 0.780E-02 0.006375 0.100E-03 2720.4883
|
|
24 -263.592866 0.877E-03 0.340106 0.797E-02 0.006345 0.101E-03 2798.8185
|
|
25 -263.592664 0.866E-03 0.338384 0.783E-02 0.006319 0.100E-03 2822.3699
|
|
26 -263.592846 0.851E-03 0.339725 0.764E-02 0.006345 0.995E-04 2845.3796
|
|
27 -263.592650 0.845E-03 0.338420 0.746E-02 0.006315 0.101E-03 2957.4369
|
|
28 -263.592732 0.818E-03 0.338899 0.721E-02 0.006328 0.985E-04 3049.4908
|
|
29 -263.592849 0.797E-03 0.339901 0.700E-02 0.006341 0.961E-04 3131.6714
|
|
30 -263.592811 0.771E-03 0.339420 0.678E-02 0.006339 0.928E-04 3205.1369
|
|
31 -263.592893 0.748E-03 0.339931 0.655E-02 0.006353 0.908E-04 3230.6063
|
|
32 -263.592866 0.724E-03 0.339499 0.635E-02 0.006352 0.879E-04 3290.0631
|
|
33 -263.592806 0.705E-03 0.339069 0.619E-02 0.006345 0.855E-04 3323.8229
|
|
34 -263.592777 0.685E-03 0.339197 0.601E-02 0.006336 0.833E-04 3391.4692
|
|
35 -263.592657 0.677E-03 0.338318 0.591E-02 0.006319 0.828E-04 3433.6343
|
|
36 -263.592614 0.659E-03 0.337846 0.576E-02 0.006316 0.805E-04 3442.0195
|
|
37 -263.592635 0.642E-03 0.337983 0.561E-02 0.006320 0.785E-04 3465.9282
|
|
38 -263.592549 0.631E-03 0.337289 0.550E-02 0.006309 0.772E-04 3487.5395
|
|
39 -263.592598 0.617E-03 0.338071 0.543E-02 0.006309 0.751E-04 3510.9474
|
|
40 -263.592442 0.621E-03 0.336651 0.548E-02 0.006291 0.753E-04 3527.9866
|
|
41 -263.592447 0.606E-03 0.336648 0.534E-02 0.006292 0.735E-04 3581.5016
|
|
42 -263.592777 0.681E-03 0.339454 0.592E-02 0.006330 0.826E-04 3632.4488
|
|
43 -263.592725 0.667E-03 0.339030 0.579E-02 0.006323 0.810E-04 3698.3918
|
|
44 -263.592800 0.656E-03 0.339491 0.568E-02 0.006334 0.800E-04 3707.2320
|
|
45 -263.592693 0.649E-03 0.338636 0.560E-02 0.006321 0.793E-04 3748.6549
|
|
46 -263.592643 0.637E-03 0.338335 0.549E-02 0.006313 0.779E-04 3758.9520
|
|
47 -263.592703 0.626E-03 0.339123 0.540E-02 0.006315 0.766E-04 3799.7111
|
|
48 -263.592885 0.639E-03 0.340799 0.555E-02 0.006335 0.777E-04 3816.5046
|
|
49 -263.592849 0.627E-03 0.340460 0.544E-02 0.006331 0.762E-04 3852.7241
|
|
50 -263.592850 0.613E-03 0.340308 0.531E-02 0.006333 0.748E-04 3879.9047
|
|
51 -263.592886 0.602E-03 0.340668 0.522E-02 0.006337 0.734E-04 3894.3139
|
|
52 -263.592878 0.590E-03 0.340514 0.512E-02 0.006337 0.719E-04 3911.6264
|
|
53 -263.592800 0.584E-03 0.340015 0.505E-02 0.006325 0.716E-04 3924.5455
|
|
54 -263.592859 0.579E-03 0.340615 0.501E-02 0.006331 0.708E-04 3945.5758
|
|
55 -263.592977 0.580E-03 0.341515 0.500E-02 0.006347 0.714E-04 3961.5765
|
|
56 -263.592937 0.571E-03 0.341289 0.492E-02 0.006341 0.704E-04 3970.8105
|
|
57 -263.592856 0.567E-03 0.340584 0.488E-02 0.006331 0.698E-04 3974.1629
|
|
58 -263.592771 0.564E-03 0.339746 0.487E-02 0.006323 0.691E-04 3997.2889
|
|
60 -263.592708 0.549E-03 0.339110 0.474E-02 0.006317 0.675E-04 4024.5969
|
|
62 -263.592813 0.537E-03 0.339967 0.465E-02 0.006331 0.660E-04 4032.1616
|
|
63 -263.592864 0.531E-03 0.340315 0.458E-02 0.006339 0.653E-04 4063.0848
|
|
65 -263.592808 0.517E-03 0.340085 0.445E-02 0.006328 0.640E-04 4076.8450
|
|
67 -263.592822 0.525E-03 0.340150 0.452E-02 0.006330 0.646E-04 4083.4969
|
|
68 -263.592922 0.527E-03 0.340927 0.452E-02 0.006343 0.650E-04 4100.2511
|
|
69 -263.593036 0.532E-03 0.341987 0.458E-02 0.006356 0.653E-04 4125.2239
|
|
70 -263.593012 0.525E-03 0.341626 0.453E-02 0.006356 0.644E-04 4128.8933
|
|
71 -263.593035 0.517E-03 0.341745 0.447E-02 0.006359 0.635E-04 4151.0376
|
|
73 -263.592924 0.512E-03 0.340746 0.442E-02 0.006347 0.626E-04 4167.6798
|
|
74 -263.592890 0.506E-03 0.340540 0.437E-02 0.006342 0.620E-04 4186.6896
|
|
75 -263.592904 0.499E-03 0.340661 0.431E-02 0.006343 0.612E-04 4202.1464
|
|
77 -263.592744 0.500E-03 0.339323 0.430E-02 0.006324 0.614E-04 4231.2254
|
|
78 -263.592618 0.509E-03 0.338213 0.439E-02 0.006309 0.624E-04 4253.5358
|
|
80 -263.592639 0.501E-03 0.338514 0.432E-02 0.006310 0.613E-04 4284.9844
|
|
81 -263.592699 0.498E-03 0.339073 0.430E-02 0.006316 0.610E-04 4288.7902
|
|
82 -263.592698 0.492E-03 0.339010 0.425E-02 0.006317 0.602E-04 4304.2120
|
|
84 -263.592588 0.487E-03 0.338028 0.420E-02 0.006305 0.595E-04 4324.9669
|
|
85 -263.592546 0.483E-03 0.337561 0.419E-02 0.006301 0.587E-04 4342.1390
|
|
86 -263.592532 0.478E-03 0.337648 0.414E-02 0.006296 0.582E-04 4354.8778
|
|
87 -263.592567 0.473E-03 0.338028 0.411E-02 0.006300 0.576E-04 4376.8009
|
|
89 -263.592497 0.466E-03 0.337400 0.405E-02 0.006291 0.568E-04 4394.9933
|
|
90 -263.592492 0.461E-03 0.337315 0.400E-02 0.006291 0.562E-04 4402.2051
|
|
91 -263.592570 0.462E-03 0.337872 0.400E-02 0.006302 0.566E-04 4428.0065
|
|
92 -263.592533 0.459E-03 0.337436 0.398E-02 0.006300 0.560E-04 4438.6415
|
|
93 -263.592526 0.455E-03 0.337280 0.395E-02 0.006300 0.555E-04 4454.5620
|
|
94 -263.592477 0.453E-03 0.336875 0.393E-02 0.006294 0.552E-04 4459.0294
|
|
96 -263.592515 0.444E-03 0.337276 0.386E-02 0.006298 0.542E-04 4481.3217
|
|
97 -263.592540 0.440E-03 0.337430 0.382E-02 0.006301 0.537E-04 4500.4113
|
|
98 -263.592508 0.437E-03 0.337228 0.379E-02 0.006296 0.534E-04 4511.1018
|
|
100 -263.592534 0.432E-03 0.337655 0.376E-02 0.006297 0.527E-04 4526.9142
|
|
101 -263.592488 0.430E-03 0.337278 0.374E-02 0.006291 0.525E-04 4531.8798
|
|
103 -263.592443 0.423E-03 0.336865 0.368E-02 0.006286 0.516E-04 4552.9645
|
|
104 -263.592448 0.419E-03 0.336951 0.364E-02 0.006286 0.511E-04 4584.0746
|
|
105 -263.592460 0.415E-03 0.337039 0.361E-02 0.006288 0.506E-04 4593.8864
|
|
107 -263.592544 0.412E-03 0.337823 0.359E-02 0.006297 0.501E-04 4603.6900
|
|
109 -263.592545 0.404E-03 0.337780 0.353E-02 0.006298 0.493E-04 4615.0923
|
|
110 -263.592613 0.406E-03 0.338363 0.354E-02 0.006307 0.495E-04 4637.0069
|
|
111 -263.592616 0.403E-03 0.338370 0.351E-02 0.006307 0.491E-04 4652.4267
|
|
112 -263.592700 0.408E-03 0.339094 0.355E-02 0.006317 0.496E-04 4654.8080
|
|
113 -263.592657 0.406E-03 0.338847 0.352E-02 0.006309 0.497E-04 4668.3965
|
|
114 -263.592661 0.402E-03 0.338890 0.349E-02 0.006310 0.493E-04 4694.6362
|
|
115 -263.592627 0.400E-03 0.338683 0.347E-02 0.006304 0.492E-04 4705.8811
|
|
117 -263.592616 0.394E-03 0.338550 0.341E-02 0.006303 0.484E-04 4708.3186
|
|
118 -263.592599 0.391E-03 0.338400 0.338E-02 0.006301 0.480E-04 4723.1570
|
|
120 -263.592576 0.384E-03 0.338265 0.333E-02 0.006298 0.473E-04 4750.0002
|
|
122 -263.592621 0.390E-03 0.338728 0.337E-02 0.006301 0.478E-04 4768.6255
|
|
123 -263.592643 0.387E-03 0.338952 0.335E-02 0.006303 0.475E-04 4788.9668
|
|
124 -263.592677 0.384E-03 0.339320 0.333E-02 0.006306 0.471E-04 4808.8493
|
|
125 -263.592713 0.383E-03 0.339645 0.332E-02 0.006310 0.469E-04 4826.6212
|
|
126 -263.592651 0.385E-03 0.339159 0.333E-02 0.006302 0.473E-04 4851.8151
|
|
128 -263.592607 0.381E-03 0.338655 0.330E-02 0.006299 0.467E-04 4871.3136
|
|
129 -263.592633 0.379E-03 0.338767 0.328E-02 0.006303 0.466E-04 4877.8452
|
|
131 -263.592645 0.375E-03 0.338860 0.324E-02 0.006305 0.461E-04 4899.0161
|
|
132 -263.592667 0.371E-03 0.339085 0.322E-02 0.006306 0.457E-04 4903.0433
|
|
134 -263.592630 0.367E-03 0.338808 0.317E-02 0.006302 0.452E-04 4913.0505
|
|
135 -263.592663 0.366E-03 0.339128 0.317E-02 0.006305 0.450E-04 4922.2909
|
|
136 -263.592653 0.363E-03 0.339073 0.314E-02 0.006303 0.447E-04 4939.6360
|
|
137 -263.592652 0.360E-03 0.339021 0.312E-02 0.006304 0.443E-04 4962.6307
|
|
138 -263.592601 0.361E-03 0.338571 0.313E-02 0.006298 0.444E-04 4974.0990
|
|
139 -263.592604 0.359E-03 0.338553 0.311E-02 0.006299 0.441E-04 4983.4332
|
|
141 -263.592635 0.355E-03 0.338853 0.307E-02 0.006301 0.436E-04 4998.9343
|
|
142 -263.592608 0.354E-03 0.338578 0.306E-02 0.006299 0.434E-04 5014.6999
|
|
143 -263.592617 0.351E-03 0.338658 0.304E-02 0.006300 0.431E-04 5025.7195
|
|
144 -263.592630 0.349E-03 0.338736 0.302E-02 0.006302 0.429E-04 5034.3248
|
|
145 -263.592657 0.348E-03 0.338942 0.301E-02 0.006305 0.427E-04 5045.5874
|
|
146 -263.592666 0.345E-03 0.339055 0.299E-02 0.006306 0.424E-04 5059.2013
|
|
147 -263.592642 0.344E-03 0.338815 0.298E-02 0.006303 0.422E-04 5076.8633
|
|
149 -263.592681 0.343E-03 0.339221 0.297E-02 0.006307 0.419E-04 5097.9658
|
|
150 -263.592716 0.342E-03 0.339541 0.297E-02 0.006311 0.418E-04 5102.8616
|
|
151 -263.592731 0.340E-03 0.339704 0.296E-02 0.006312 0.416E-04 5115.9845
|
|
152 -263.592732 0.338E-03 0.339789 0.294E-02 0.006311 0.413E-04 5136.4406
|
|
153 -263.592787 0.340E-03 0.340262 0.296E-02 0.006318 0.416E-04 5151.9683
|
|
154 -263.592880 0.350E-03 0.341061 0.304E-02 0.006330 0.429E-04 5167.4798
|
|
155 -263.592871 0.348E-03 0.340956 0.303E-02 0.006329 0.426E-04 5189.4673
|
|
156 -263.592888 0.346E-03 0.341086 0.301E-02 0.006331 0.424E-04 5200.2830
|
|
157 -263.592871 0.345E-03 0.340887 0.300E-02 0.006330 0.422E-04 5204.4203
|
|
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1487 -263.593200 0.950E-04 0.344088 0.838E-03 0.006365 0.116E-04 9462.9747
|
|
1490 -263.593192 0.949E-04 0.344027 0.838E-03 0.006364 0.116E-04 9466.5704
|
|
1500 -263.593180 0.945E-04 0.343907 0.834E-03 0.006362 0.115E-04 9477.9690
|
|
1501 -263.593179 0.945E-04 0.343906 0.833E-03 0.006362 0.115E-04 9481.1947
|
|
1517 -263.593189 0.931E-04 0.343951 0.821E-03 0.006364 0.114E-04 9494.8727
|
|
1520 -263.593186 0.930E-04 0.343922 0.820E-03 0.006364 0.113E-04 9502.3550
|
|
1529 -263.593176 0.928E-04 0.343825 0.818E-03 0.006362 0.113E-04 9515.5099
|
|
1543 -263.593154 0.924E-04 0.343623 0.814E-03 0.006360 0.113E-04 9531.0742
|
|
1558 -263.593156 0.921E-04 0.343633 0.811E-03 0.006360 0.112E-04 9544.7402
|
|
1565 -263.593155 0.918E-04 0.343615 0.809E-03 0.006360 0.112E-04 9550.0724
|
|
1566 -263.593159 0.918E-04 0.343654 0.809E-03 0.006361 0.112E-04 9555.3269
|
|
1567 -263.593157 0.918E-04 0.343644 0.809E-03 0.006360 0.112E-04 9557.7337
|
|
1575 -263.593156 0.914E-04 0.343633 0.806E-03 0.006360 0.112E-04 9562.2065
|
|
1576 -263.593155 0.914E-04 0.343625 0.805E-03 0.006360 0.112E-04 9568.2037
|
|
1595 -263.593143 0.908E-04 0.343490 0.800E-03 0.006359 0.111E-04 9580.8045
|
|
1596 -263.593142 0.908E-04 0.343485 0.800E-03 0.006359 0.111E-04 9600.5381
|
|
1616 -263.593135 0.902E-04 0.343445 0.795E-03 0.006358 0.110E-04 9603.1067
|
|
1626 -263.593133 0.897E-04 0.343447 0.791E-03 0.006357 0.109E-04 9604.9228
|
|
1628 -263.593131 0.897E-04 0.343420 0.790E-03 0.006357 0.109E-04 9606.3478
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
6.357374241901459E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 11.007484 GB ] [ VIRT MEM : 21.546539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 179032.319861 s ] [ CPU TIME: 9158189.354531 s ] <<<<< ..
|
|
|
|
* Number of generators 10485740
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 11.005085 GB ] [ VIRT MEM : 21.544552 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 179032.564049 s ] [ CPU TIME: 9158189.597938 s ] <<<<< ..
|
|
|
|
* Number of selectors 10485740
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9484842007764850
|
|
|
|
Summary at N_det = 10485760
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.54755515
|
|
# PT2 -0.04558036 0.00008950
|
|
# rPT2 -0.04529242 0.00008894
|
|
#
|
|
# E+PT2 -263.59313552 0.00008950
|
|
# E+rPT2 -263.59284758 0.00008894
|
|
# ============ =============================
|
|
|
|
N_det = 10485760
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 3.364337174796352E-003
|
|
E = -263.547555154755
|
|
Variance = 0.343488234788729 +/- 7.893501635958099E-004
|
|
PT norm = 7.973314393589066E-002 +/- 6.847128563573712E-005
|
|
PT2 = -4.558036251990462E-002 +/- 8.950373570271040E-005
|
|
rPT2 = -4.529242164518418E-002 +/- 8.893832150843472E-005
|
|
E+PT2 = -263.593135517275 +/- 8.950373570271040E-005
|
|
E+rPT2 = -263.592847576400 +/- 8.893832150843472E-005
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.62741484676
|
|
Vee = 296.466026421274
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.362293050289
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0524 -263.61483205
|
|
-0.0602 -263.61516844
|
|
-0.0691 -263.61386174
|
|
-0.0788 -263.61318246
|
|
-0.0896 -263.61244868
|
|
-0.1016 -263.61211354
|
|
-0.1155 -263.61173582
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 1092984
|
|
* Number of unique beta determinants 1092794
|
|
|
|
.. >>>>> [ RES MEM : 14.465645 GB ] [ VIRT MEM : 24.945423 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 179632.868862 s ] [ CPU TIME: 9161818.921988 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) 35.11214447394013
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.5475551547 0.003364 0.143E-02
|
|
1 -263.5569142312 0.002905 0.114E-03
|
|
2 -263.5571092165 0.002922 0.867E-05
|
|
3 -263.5571350281 0.002943 0.148E-05
|
|
4 -263.5571405768 0.002944 0.399E-06
|
|
5 -263.5571419693 0.002938 0.828E-07
|
|
6 -263.5571422949 0.002935 0.227E-07
|
|
7 -263.5571423812 0.002935 0.576E-08
|
|
8 -263.5571424044 0.002934 0.181E-08
|
|
9 -263.5571424109 0.002934 0.475E-09
|
|
10 -263.5571424128 0.002934 0.134E-09
|
|
11 -263.5571424133 0.002934 0.334E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 37.282337 GB ] [ VIRT MEM : 50.558731 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 183885.398305 s ] [ CPU TIME: 9178251.435883 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.313599 GB ] [ VIRT MEM : 24.775021 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 183888.046058 s ] [ CPU TIME: 9178254.055966 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.5571424132982
|
|
* S^2 of state 1 0.2934116322372235E-02
|
|
* Saved determinants 20971520
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 14.306019 GB ] [ VIRT MEM : 24.775021 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 184024.714822 s ] [ CPU TIME: 9179191.111621 s ] <<<<< ..
|
|
|
|
* Number of generators 20971486
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 14.339401 GB ] [ VIRT MEM : 25.029095 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 184037.111571 s ] [ CPU TIME: 9179456.863513 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971486
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -263.5571424132982
|
|
|
|
.. >>>>> [ RES MEM : 17.416603 GB ] [ VIRT MEM : 28.019794 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 184050.670530 s ] [ CPU TIME: 9180494.711853 s ] <<<<< ..
|
|
|
|
* Number of generators 20971486
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 17.416603 GB ] [ VIRT MEM : 28.019794 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 184051.120430 s ] [ CPU TIME: 9180495.161499 s ] <<<<< ..
|
|
|
|
* Number of selectors 20971486
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 21679662
|
|
* Number of fragmented tasks 12677
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 60.30091792054474
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.594259 0.470E-03 0.290801 0.319E-02 0.005005 0.858E-04 2095.7100
|
|
4 -263.595637 0.154E-02 0.302300 0.128E-01 0.005180 0.201E-03 2480.9594
|
|
5 -263.596141 0.129E-02 0.306206 0.105E-01 0.005243 0.166E-03 2794.5843
|
|
6 -263.596354 0.106E-02 0.309006 0.897E-02 0.005259 0.135E-03 3117.6671
|
|
7 -263.596612 0.927E-03 0.310464 0.767E-02 0.005297 0.120E-03 3360.8292
|
|
8 -263.597324 0.109E-02 0.317261 0.966E-02 0.005368 0.126E-03 3684.4097
|
|
9 -263.596980 0.102E-02 0.312873 0.954E-02 0.005344 0.114E-03 3967.2261
|
|
10 -263.596893 0.911E-03 0.311290 0.868E-02 0.005343 0.102E-03 4031.9157
|
|
11 -263.596450 0.938E-03 0.306931 0.900E-02 0.005298 0.102E-03 4087.4046
|
|
12 -263.596279 0.872E-03 0.307099 0.818E-02 0.005259 0.102E-03 4258.2330
|
|
13 -263.596689 0.904E-03 0.310648 0.834E-02 0.005308 0.106E-03 4317.7175
|
|
14 -263.596583 0.842E-03 0.309395 0.781E-02 0.005297 0.988E-04 4456.6450
|
|
15 -263.596833 0.823E-03 0.310068 0.729E-02 0.005350 0.106E-03 4591.9994
|
|
17 -263.596355 0.831E-03 0.306333 0.731E-02 0.005287 0.106E-03 4658.0685
|
|
18 -263.596230 0.793E-03 0.304969 0.702E-02 0.005275 0.100E-03 4735.9495
|
|
19 -263.596615 0.841E-03 0.309061 0.776E-02 0.005312 0.102E-03 4967.2173
|
|
20 -263.596774 0.813E-03 0.310772 0.756E-02 0.005327 0.978E-04 5174.7286
|
|
21 -263.596847 0.775E-03 0.311745 0.723E-02 0.005330 0.931E-04 5193.8556
|
|
22 -263.596816 0.739E-03 0.311976 0.689E-02 0.005321 0.892E-04 5292.8983
|
|
23 -263.596484 0.781E-03 0.308778 0.733E-02 0.005284 0.927E-04 5321.6099
|
|
24 -263.596312 0.768E-03 0.306753 0.731E-02 0.005273 0.895E-04 5426.1519
|
|
25 -263.596115 0.763E-03 0.304744 0.730E-02 0.005252 0.883E-04 5477.5918
|
|
26 -263.596168 0.733E-03 0.305377 0.702E-02 0.005257 0.849E-04 5509.4760
|
|
27 -263.596280 0.714E-03 0.306038 0.678E-02 0.005275 0.838E-04 5723.9617
|
|
28 -263.596114 0.708E-03 0.304698 0.667E-02 0.005254 0.836E-04 5903.9484
|
|
29 -263.596189 0.689E-03 0.305640 0.652E-02 0.005257 0.807E-04 6035.2079
|
|
30 -263.596230 0.668E-03 0.305894 0.632E-02 0.005264 0.781E-04 6214.6449
|
|
31 -263.596064 0.667E-03 0.304362 0.631E-02 0.005246 0.777E-04 6248.2466
|
|
32 -263.596062 0.645E-03 0.304295 0.610E-02 0.005247 0.752E-04 6373.0596
|
|
33 -263.595956 0.634E-03 0.303634 0.595E-02 0.005230 0.747E-04 6416.5602
|
|
34 -263.596214 0.667E-03 0.305456 0.605E-02 0.005266 0.808E-04 6571.6898
|
|
35 -263.596083 0.660E-03 0.304209 0.600E-02 0.005252 0.796E-04 6607.3705
|
|
36 -263.596076 0.642E-03 0.304185 0.583E-02 0.005251 0.774E-04 6679.2295
|
|
37 -263.595995 0.628E-03 0.303559 0.570E-02 0.005240 0.759E-04 6697.7740
|
|
38 -263.595827 0.634E-03 0.301919 0.579E-02 0.005223 0.759E-04 6742.2161
|
|
39 -263.595981 0.636E-03 0.303245 0.580E-02 0.005241 0.758E-04 6772.0606
|
|
40 -263.595970 0.620E-03 0.302888 0.566E-02 0.005244 0.739E-04 6817.8092
|
|
41 -263.596019 0.607E-03 0.303556 0.556E-02 0.005246 0.721E-04 6903.2419
|
|
42 -263.595976 0.594E-03 0.302894 0.547E-02 0.005245 0.704E-04 7006.7042
|
|
43 -263.595783 0.611E-03 0.301210 0.559E-02 0.005222 0.727E-04 7126.6779
|
|
44 -263.595641 0.614E-03 0.300053 0.559E-02 0.005204 0.731E-04 7160.3531
|
|
45 -263.595657 0.600E-03 0.300260 0.546E-02 0.005205 0.715E-04 7199.3618
|
|
46 -263.595874 0.627E-03 0.302203 0.569E-02 0.005230 0.744E-04 7241.8144
|
|
47 -263.595901 0.614E-03 0.302304 0.557E-02 0.005235 0.730E-04 7318.0969
|
|
48 -263.595858 0.603E-03 0.301742 0.548E-02 0.005232 0.715E-04 7354.6166
|
|
49 -263.595960 0.600E-03 0.302658 0.544E-02 0.005244 0.714E-04 7396.0597
|
|
50 -263.595802 0.609E-03 0.301112 0.555E-02 0.005228 0.719E-04 7457.5695
|
|
51 -263.595763 0.598E-03 0.300701 0.545E-02 0.005224 0.705E-04 7512.2983
|
|
52 -263.595775 0.587E-03 0.300901 0.535E-02 0.005224 0.692E-04 7546.2539
|
|
53 -263.595772 0.576E-03 0.300848 0.525E-02 0.005224 0.679E-04 7579.8304
|
|
54 -263.595839 0.569E-03 0.301524 0.520E-02 0.005231 0.670E-04 7636.9134
|
|
55 -263.595732 0.571E-03 0.300643 0.520E-02 0.005217 0.675E-04 7680.4858
|
|
56 -263.595741 0.561E-03 0.300607 0.511E-02 0.005219 0.663E-04 7712.2468
|
|
58 -263.595611 0.553E-03 0.299140 0.507E-02 0.005209 0.650E-04 7758.2178
|
|
59 -263.595635 0.544E-03 0.299269 0.498E-02 0.005213 0.640E-04 7765.3253
|
|
60 -263.595696 0.539E-03 0.299803 0.493E-02 0.005220 0.634E-04 7775.1215
|
|
61 -263.595667 0.531E-03 0.299461 0.486E-02 0.005218 0.624E-04 7803.8724
|
|
62 -263.595584 0.529E-03 0.298628 0.485E-02 0.005210 0.619E-04 7843.4196
|
|
63 -263.595656 0.526E-03 0.299275 0.483E-02 0.005218 0.615E-04 7891.3687
|
|
64 -263.595691 0.519E-03 0.299598 0.477E-02 0.005221 0.606E-04 7907.0225
|
|
67 -263.595707 0.510E-03 0.299706 0.472E-02 0.005224 0.591E-04 7936.6984
|
|
68 -263.595681 0.503E-03 0.299534 0.466E-02 0.005220 0.583E-04 7964.6587
|
|
69 -263.595654 0.496E-03 0.299331 0.459E-02 0.005217 0.575E-04 7990.7082
|
|
71 -263.595715 0.484E-03 0.299698 0.447E-02 0.005226 0.564E-04 8039.0814
|
|
72 -263.595789 0.483E-03 0.300499 0.448E-02 0.005233 0.560E-04 8059.6029
|
|
74 -263.595776 0.484E-03 0.300489 0.450E-02 0.005229 0.557E-04 8123.2332
|
|
75 -263.595808 0.479E-03 0.300787 0.445E-02 0.005233 0.554E-04 8134.2642
|
|
76 -263.595777 0.474E-03 0.300729 0.439E-02 0.005226 0.551E-04 8152.7089
|
|
77 -263.595750 0.469E-03 0.300498 0.434E-02 0.005222 0.544E-04 8204.1793
|
|
78 -263.595741 0.462E-03 0.300563 0.427E-02 0.005219 0.539E-04 8228.8982
|
|
79 -263.595701 0.458E-03 0.300141 0.424E-02 0.005215 0.534E-04 8247.5346
|
|
80 -263.595653 0.455E-03 0.299655 0.421E-02 0.005210 0.529E-04 8292.7767
|
|
81 -263.595640 0.450E-03 0.299610 0.416E-02 0.005208 0.523E-04 8300.7186
|
|
82 -263.595639 0.444E-03 0.299666 0.411E-02 0.005206 0.517E-04 8340.9695
|
|
84 -263.595666 0.434E-03 0.299786 0.402E-02 0.005211 0.506E-04 8385.1778
|
|
85 -263.595591 0.435E-03 0.299076 0.403E-02 0.005203 0.506E-04 8410.2194
|
|
86 -263.595647 0.434E-03 0.299473 0.400E-02 0.005211 0.506E-04 8446.9824
|
|
87 -263.595718 0.435E-03 0.300265 0.404E-02 0.005218 0.504E-04 8478.7222
|
|
88 -263.595744 0.431E-03 0.300514 0.400E-02 0.005220 0.499E-04 8485.9171
|
|
89 -263.595716 0.427E-03 0.300287 0.396E-02 0.005217 0.494E-04 8508.3445
|
|
91 -263.595792 0.422E-03 0.300937 0.391E-02 0.005226 0.488E-04 8549.0105
|
|
92 -263.595716 0.424E-03 0.300191 0.394E-02 0.005218 0.490E-04 8584.9471
|
|
93 -263.595737 0.420E-03 0.300339 0.390E-02 0.005222 0.486E-04 8618.6659
|
|
95 -263.595659 0.417E-03 0.299615 0.387E-02 0.005213 0.482E-04 8632.2706
|
|
96 -263.595670 0.413E-03 0.299724 0.383E-02 0.005214 0.477E-04 8660.6538
|
|
97 -263.595611 0.413E-03 0.299306 0.382E-02 0.005205 0.480E-04 8695.5937
|
|
98 -263.595573 0.411E-03 0.298984 0.379E-02 0.005200 0.478E-04 8710.8298
|
|
100 -263.595537 0.411E-03 0.298585 0.381E-02 0.005197 0.476E-04 8723.9140
|
|
101 -263.595503 0.409E-03 0.298315 0.378E-02 0.005193 0.474E-04 8752.2629
|
|
103 -263.595564 0.403E-03 0.298780 0.373E-02 0.005201 0.468E-04 8791.8174
|
|
104 -263.595552 0.400E-03 0.298610 0.370E-02 0.005200 0.464E-04 8816.3971
|
|
105 -263.595616 0.401E-03 0.299124 0.370E-02 0.005208 0.466E-04 8858.9128
|
|
106 -263.595681 0.401E-03 0.299702 0.369E-02 0.005215 0.467E-04 8873.8887
|
|
107 -263.595617 0.402E-03 0.299109 0.371E-02 0.005208 0.468E-04 8885.7194
|
|
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|
|
1306 -263.595988 0.110E-03 0.301507 0.990E-03 0.005263 0.131E-04 17626.3670
|
|
1309 -263.595990 0.110E-03 0.301517 0.989E-03 0.005263 0.131E-04 17631.2521
|
|
1311 -263.596000 0.110E-03 0.301607 0.989E-03 0.005264 0.131E-04 17635.7341
|
|
1318 -263.595988 0.110E-03 0.301486 0.988E-03 0.005263 0.131E-04 17650.6278
|
|
1328 -263.595987 0.110E-03 0.301466 0.987E-03 0.005263 0.131E-04 17672.9751
|
|
1329 -263.595982 0.110E-03 0.301419 0.987E-03 0.005263 0.131E-04 17675.9772
|
|
1338 -263.595997 0.109E-03 0.301492 0.978E-03 0.005265 0.130E-04 17700.2763
|
|
1339 -263.596003 0.109E-03 0.301546 0.979E-03 0.005266 0.130E-04 17704.9803
|
|
1341 -263.595998 0.109E-03 0.301507 0.978E-03 0.005265 0.130E-04 17713.3975
|
|
1344 -263.595993 0.109E-03 0.301474 0.978E-03 0.005264 0.129E-04 17721.3035
|
|
1346 -263.595989 0.109E-03 0.301427 0.977E-03 0.005264 0.129E-04 17722.6162
|
|
1347 -263.595985 0.109E-03 0.301395 0.977E-03 0.005263 0.129E-04 17727.8332
|
|
1353 -263.595980 0.108E-03 0.301373 0.975E-03 0.005263 0.129E-04 17741.2766
|
|
1362 -263.595976 0.108E-03 0.301336 0.971E-03 0.005262 0.129E-04 17760.3754
|
|
1363 -263.595978 0.108E-03 0.301358 0.971E-03 0.005262 0.129E-04 17762.0235
|
|
1364 -263.595978 0.108E-03 0.301351 0.970E-03 0.005262 0.129E-04 17768.3104
|
|
1371 -263.595986 0.108E-03 0.301422 0.968E-03 0.005263 0.128E-04 17791.7952
|
|
1373 -263.595981 0.107E-03 0.301385 0.967E-03 0.005263 0.128E-04 17795.8761
|
|
1375 -263.595981 0.107E-03 0.301385 0.966E-03 0.005263 0.128E-04 17806.4290
|
|
1378 -263.595977 0.107E-03 0.301368 0.966E-03 0.005262 0.128E-04 17815.2002
|
|
1380 -263.595978 0.107E-03 0.301378 0.965E-03 0.005262 0.128E-04 17819.7066
|
|
1385 -263.595970 0.107E-03 0.301313 0.962E-03 0.005261 0.127E-04 17832.1615
|
|
1393 -263.595988 0.107E-03 0.301462 0.959E-03 0.005263 0.127E-04 17858.4941
|
|
1395 -263.595982 0.106E-03 0.301426 0.958E-03 0.005262 0.127E-04 17860.3281
|
|
1403 -263.595979 0.106E-03 0.301388 0.957E-03 0.005262 0.127E-04 17883.0591
|
|
1405 -263.595977 0.106E-03 0.301377 0.957E-03 0.005262 0.127E-04 17888.0992
|
|
1409 -263.595993 0.106E-03 0.301524 0.959E-03 0.005264 0.127E-04 17895.9994
|
|
1411 -263.595989 0.106E-03 0.301483 0.958E-03 0.005263 0.127E-04 17920.5882
|
|
1419 -263.595992 0.106E-03 0.301507 0.958E-03 0.005263 0.127E-04 17922.3675
|
|
1427 -263.596003 0.106E-03 0.301630 0.955E-03 0.005265 0.126E-04 17942.8620
|
|
1429 -263.596001 0.106E-03 0.301615 0.954E-03 0.005264 0.126E-04 17949.2497
|
|
1430 -263.596003 0.106E-03 0.301631 0.953E-03 0.005265 0.126E-04 17951.8090
|
|
1439 -263.596014 0.105E-03 0.301716 0.950E-03 0.005266 0.126E-04 17990.7012
|
|
1448 -263.596007 0.105E-03 0.301678 0.946E-03 0.005265 0.125E-04 17997.5058
|
|
1455 -263.596003 0.104E-03 0.301646 0.940E-03 0.005264 0.124E-04 18017.9997
|
|
1464 -263.595993 0.104E-03 0.301582 0.938E-03 0.005263 0.124E-04 18049.7901
|
|
1479 -263.595993 0.104E-03 0.301579 0.934E-03 0.005263 0.123E-04 18069.4401
|
|
1484 -263.595990 0.104E-03 0.301552 0.933E-03 0.005262 0.123E-04 18076.8183
|
|
1485 -263.595991 0.104E-03 0.301563 0.933E-03 0.005262 0.123E-04 18079.9685
|
|
1488 -263.595988 0.103E-03 0.301557 0.931E-03 0.005262 0.123E-04 18086.1622
|
|
1492 -263.595989 0.103E-03 0.301570 0.929E-03 0.005262 0.123E-04 18098.2979
|
|
1493 -263.595996 0.103E-03 0.301615 0.929E-03 0.005263 0.123E-04 18106.8736
|
|
1502 -263.595985 0.103E-03 0.301512 0.926E-03 0.005262 0.123E-04 18122.9514
|
|
1505 -263.595987 0.103E-03 0.301527 0.925E-03 0.005262 0.122E-04 18134.9277
|
|
1509 -263.595992 0.103E-03 0.301580 0.924E-03 0.005263 0.122E-04 18141.0850
|
|
1520 -263.595979 0.102E-03 0.301449 0.920E-03 0.005261 0.122E-04 18160.3502
|
|
1522 -263.595976 0.102E-03 0.301426 0.919E-03 0.005261 0.122E-04 18185.6497
|
|
1529 -263.595978 0.102E-03 0.301455 0.916E-03 0.005261 0.121E-04 18190.5007
|
|
1533 -263.595981 0.102E-03 0.301488 0.917E-03 0.005261 0.121E-04 18201.5858
|
|
1539 -263.595986 0.102E-03 0.301529 0.915E-03 0.005262 0.121E-04 18222.2942
|
|
1546 -263.595986 0.101E-03 0.301551 0.912E-03 0.005262 0.120E-04 18227.1737
|
|
1549 -263.595986 0.101E-03 0.301551 0.911E-03 0.005262 0.120E-04 18230.2638
|
|
1559 -263.595980 0.101E-03 0.301476 0.907E-03 0.005261 0.120E-04 18249.7468
|
|
1568 -263.595980 0.101E-03 0.301486 0.905E-03 0.005261 0.120E-04 18265.5684
|
|
1574 -263.595983 0.101E-03 0.301514 0.905E-03 0.005261 0.120E-04 18276.9120
|
|
1575 -263.595983 0.100E-03 0.301511 0.904E-03 0.005261 0.120E-04 18281.6377
|
|
1578 -263.595987 0.100E-03 0.301542 0.903E-03 0.005262 0.120E-04 18289.8759
|
|
1592 -263.595991 0.998E-04 0.301586 0.899E-03 0.005262 0.119E-04 18312.3935
|
|
1593 -263.595992 0.998E-04 0.301601 0.899E-03 0.005262 0.119E-04 18314.7035
|
|
1595 -263.595991 0.997E-04 0.301583 0.898E-03 0.005262 0.119E-04 18318.0549
|
|
1597 -263.595988 0.996E-04 0.301561 0.897E-03 0.005262 0.119E-04 18320.8720
|
|
1607 -263.595997 0.985E-04 0.301648 0.888E-03 0.005263 0.117E-04 18340.6428
|
|
1612 -263.595995 0.982E-04 0.301633 0.886E-03 0.005262 0.117E-04 18356.7566
|
|
1613 -263.595997 0.982E-04 0.301651 0.886E-03 0.005263 0.117E-04 18369.7188
|
|
1620 -263.596001 0.981E-04 0.301700 0.886E-03 0.005263 0.117E-04 18381.4030
|
|
1624 -263.596001 0.980E-04 0.301687 0.885E-03 0.005263 0.116E-04 18388.0492
|
|
1633 -263.596001 0.979E-04 0.301697 0.884E-03 0.005263 0.116E-04 18403.2575
|
|
1634 -263.595999 0.979E-04 0.301683 0.884E-03 0.005263 0.116E-04 18405.4600
|
|
1635 -263.596000 0.978E-04 0.301691 0.883E-03 0.005263 0.116E-04 18407.1452
|
|
1637 -263.595994 0.978E-04 0.301634 0.883E-03 0.005262 0.116E-04 18417.6953
|
|
1647 -263.595985 0.977E-04 0.301572 0.882E-03 0.005261 0.116E-04 18436.5020
|
|
1655 -263.595990 0.975E-04 0.301599 0.880E-03 0.005262 0.116E-04 18447.2395
|
|
1661 -263.595993 0.971E-04 0.301616 0.877E-03 0.005262 0.115E-04 18456.1069
|
|
1662 -263.595994 0.971E-04 0.301626 0.876E-03 0.005262 0.115E-04 18462.6691
|
|
1669 -263.595991 0.970E-04 0.301600 0.876E-03 0.005262 0.115E-04 18471.5800
|
|
1673 -263.595984 0.968E-04 0.301542 0.874E-03 0.005261 0.115E-04 18478.2501
|
|
1681 -263.595992 0.967E-04 0.301607 0.873E-03 0.005262 0.115E-04 18501.7081
|
|
1688 -263.595994 0.967E-04 0.301627 0.873E-03 0.005262 0.115E-04 18509.0989
|
|
1697 -263.595995 0.964E-04 0.301646 0.871E-03 0.005262 0.114E-04 18528.2276
|
|
1702 -263.596005 0.963E-04 0.301736 0.869E-03 0.005263 0.114E-04 18539.3070
|
|
1707 -263.596016 0.962E-04 0.301834 0.869E-03 0.005265 0.114E-04 18545.7820
|
|
1710 -263.596015 0.961E-04 0.301814 0.867E-03 0.005265 0.114E-04 18557.3869
|
|
1715 -263.596008 0.959E-04 0.301759 0.866E-03 0.005264 0.114E-04 18560.5272
|
|
1718 -263.596008 0.958E-04 0.301749 0.864E-03 0.005264 0.114E-04 18568.8010
|
|
1725 -263.596007 0.955E-04 0.301747 0.862E-03 0.005264 0.113E-04 18587.5265
|
|
1728 -263.596009 0.955E-04 0.301775 0.862E-03 0.005264 0.113E-04 18591.0122
|
|
1731 -263.596008 0.954E-04 0.301760 0.862E-03 0.005264 0.113E-04 18598.1602
|
|
1741 -263.596023 0.950E-04 0.301893 0.858E-03 0.005266 0.113E-04 18618.4759
|
|
1747 -263.596034 0.948E-04 0.301986 0.856E-03 0.005267 0.113E-04 18627.7254
|
|
1751 -263.596037 0.947E-04 0.302008 0.855E-03 0.005267 0.112E-04 18637.9624
|
|
1757 -263.596034 0.946E-04 0.301994 0.854E-03 0.005267 0.112E-04 18649.2725
|
|
1764 -263.596040 0.944E-04 0.302043 0.853E-03 0.005268 0.112E-04 18668.1897
|
|
1772 -263.596035 0.941E-04 0.301994 0.850E-03 0.005267 0.112E-04 18683.5506
|
|
1773 -263.596035 0.940E-04 0.301984 0.850E-03 0.005267 0.112E-04 18693.0611
|
|
1789 -263.596054 0.933E-04 0.302113 0.845E-03 0.005270 0.110E-04 18707.7207
|
|
1795 -263.596048 0.932E-04 0.302069 0.844E-03 0.005269 0.110E-04 18718.3465
|
|
1799 -263.596048 0.930E-04 0.302065 0.842E-03 0.005269 0.110E-04 18728.9629
|
|
1806 -263.596049 0.927E-04 0.302039 0.839E-03 0.005270 0.110E-04 18756.2817
|
|
1816 -263.596042 0.924E-04 0.301975 0.837E-03 0.005269 0.109E-04 18759.2428
|
|
1822 -263.596035 0.922E-04 0.301920 0.835E-03 0.005268 0.109E-04 18769.2100
|
|
1824 -263.596039 0.921E-04 0.301945 0.834E-03 0.005269 0.109E-04 18781.1747
|
|
1827 -263.596041 0.920E-04 0.301971 0.833E-03 0.005269 0.109E-04 18782.3683
|
|
1829 -263.596040 0.920E-04 0.301957 0.833E-03 0.005269 0.109E-04 18785.4308
|
|
1837 -263.596041 0.918E-04 0.301962 0.831E-03 0.005269 0.109E-04 18797.0384
|
|
1844 -263.596044 0.916E-04 0.302015 0.829E-03 0.005269 0.108E-04 18809.4466
|
|
1850 -263.596042 0.915E-04 0.302000 0.828E-03 0.005269 0.108E-04 18819.8253
|
|
1855 -263.596040 0.914E-04 0.301980 0.827E-03 0.005268 0.108E-04 18839.9264
|
|
1864 -263.596031 0.911E-04 0.301895 0.824E-03 0.005267 0.108E-04 18847.8721
|
|
1865 -263.596032 0.910E-04 0.301915 0.824E-03 0.005267 0.108E-04 18851.3992
|
|
1870 -263.596023 0.909E-04 0.301855 0.823E-03 0.005266 0.108E-04 18873.8775
|
|
1879 -263.596013 0.906E-04 0.301745 0.820E-03 0.005265 0.107E-04 18874.9730
|
|
1885 -263.596012 0.904E-04 0.301720 0.818E-03 0.005265 0.107E-04 18887.9400
|
|
1891 -263.596013 0.902E-04 0.301720 0.816E-03 0.005265 0.107E-04 18898.1006
|
|
1897 -263.596013 0.900E-04 0.301725 0.814E-03 0.005266 0.107E-04 18911.8458
|
|
1903 -263.596017 0.898E-04 0.301758 0.813E-03 0.005266 0.106E-04 18923.3502
|
|
1907 -263.596016 0.896E-04 0.301756 0.811E-03 0.005266 0.106E-04 18930.4562
|
|
1912 -263.596017 0.895E-04 0.301769 0.810E-03 0.005266 0.106E-04 18937.0156
|
|
1915 -263.596015 0.894E-04 0.301743 0.809E-03 0.005266 0.106E-04 18941.2612
|
|
1927 -263.596008 0.891E-04 0.301664 0.806E-03 0.005265 0.106E-04 18962.1027
|
|
1928 -263.596008 0.891E-04 0.301663 0.806E-03 0.005265 0.106E-04 18971.5935
|
|
1937 -263.596008 0.888E-04 0.301670 0.804E-03 0.005265 0.105E-04 18977.0825
|
|
1943 -263.596004 0.886E-04 0.301631 0.802E-03 0.005265 0.105E-04 18987.8240
|
|
1950 -263.596000 0.884E-04 0.301595 0.801E-03 0.005264 0.105E-04 18998.3227
|
|
1958 -263.596005 0.881E-04 0.301616 0.798E-03 0.005265 0.104E-04 19009.6407
|
|
1962 -263.596010 0.880E-04 0.301660 0.797E-03 0.005266 0.104E-04 19025.6994
|
|
1973 -263.596007 0.867E-04 0.301676 0.786E-03 0.005265 0.102E-04 19038.2074
|
|
2002 -263.595999 0.861E-04 0.301630 0.781E-03 0.005264 0.102E-04 19044.0059
|
|
2008 -263.595998 0.859E-04 0.301621 0.779E-03 0.005263 0.102E-04 19070.5914
|
|
2042 -263.596010 0.851E-04 0.301703 0.772E-03 0.005265 0.101E-04 19081.8116
|
|
2055 -263.596014 0.848E-04 0.301727 0.769E-03 0.005266 0.100E-04 19086.2371
|
|
2071 -263.596013 0.844E-04 0.301699 0.766E-03 0.005266 0.998E-05 19098.3961
|
|
2089 -263.596009 0.840E-04 0.301673 0.763E-03 0.005265 0.994E-05 19115.4637
|
|
2113 -263.596018 0.836E-04 0.301723 0.758E-03 0.005267 0.989E-05 19123.5410
|
|
2121 -263.596020 0.834E-04 0.301732 0.757E-03 0.005267 0.988E-05 19139.6594
|
|
2150 -263.596010 0.828E-04 0.301622 0.751E-03 0.005266 0.981E-05 19155.1631
|
|
2159 -263.596014 0.827E-04 0.301657 0.750E-03 0.005267 0.980E-05 19156.6500
|
|
2175 -263.596011 0.825E-04 0.301620 0.748E-03 0.005266 0.977E-05 19166.9445
|
|
2181 -263.596013 0.823E-04 0.301648 0.746E-03 0.005267 0.975E-05 19177.7160
|
|
2199 -263.596024 0.819E-04 0.301726 0.743E-03 0.005268 0.970E-05 19181.8053
|
|
2226 -263.596036 0.801E-04 0.301831 0.729E-03 0.005269 0.946E-05 19211.3218
|
|
2260 -263.596026 0.797E-04 0.301758 0.724E-03 0.005268 0.942E-05 19238.9518
|
|
2276 -263.596031 0.793E-04 0.301782 0.720E-03 0.005269 0.938E-05 19241.6327
|
|
2281 -263.596035 0.792E-04 0.301828 0.719E-03 0.005270 0.937E-05 19246.2860
|
|
2299 -263.596036 0.790E-04 0.301825 0.717E-03 0.005270 0.934E-05 19258.0689
|
|
2314 -263.596033 0.788E-04 0.301816 0.716E-03 0.005269 0.932E-05 19274.1986
|
|
2352 -263.596045 0.782E-04 0.301907 0.710E-03 0.005271 0.926E-05 19292.8670
|
|
2364 -263.596052 0.780E-04 0.301957 0.707E-03 0.005271 0.923E-05 19296.1080
|
|
2367 -263.596052 0.780E-04 0.301960 0.707E-03 0.005272 0.923E-05 19305.0572
|
|
2392 -263.596049 0.776E-04 0.301955 0.704E-03 0.005271 0.918E-05 19327.6518
|
|
2393 -263.596049 0.776E-04 0.301948 0.704E-03 0.005271 0.918E-05 19372.1338
|
|
2504 -263.596039 0.750E-04 0.301841 0.680E-03 0.005270 0.887E-05 19374.8835
|
|
2512 -263.596039 0.748E-04 0.301841 0.679E-03 0.005270 0.885E-05 19376.0358
|
|
2518 -263.596042 0.748E-04 0.301869 0.678E-03 0.005271 0.884E-05 19381.1614
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
5.270204756880969E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 15.278233 GB ] [ VIRT MEM : 26.774353 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 203519.009803 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 20971486
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 15.278244 GB ] [ VIRT MEM : 26.774353 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 203519.615298 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 20971486
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9561387349550556
|
|
|
|
Summary at N_det = 20971520
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.55714241
|
|
# PT2 -0.03889760 0.00007458
|
|
# rPT2 -0.03869368 0.00007418
|
|
#
|
|
# E+PT2 -263.59604001 0.00007458
|
|
# E+rPT2 -263.59583609 0.00007418
|
|
# ============ =============================
|
|
|
|
N_det = 20971520
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.934116322372235E-003
|
|
E = -263.557142413298
|
|
Variance = 0.301860237804566 +/- 6.769915321219688E-004
|
|
PT norm = 7.259617591086302E-002 +/- 6.070381130396499E-005
|
|
PT2 = -3.889759867657457E-002 +/- 7.457596937402063E-005
|
|
rPT2 = -3.869367508607473E-002 +/- 7.418499923814654E-005
|
|
E+PT2 = -263.596040011975 +/- 7.457596937402063E-005
|
|
E+rPT2 = -263.595836088384 +/- 7.418499923814654E-005
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.63421883137
|
|
Vee = 296.444050825163
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.381485372463
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0453 -263.61336010
|
|
-0.0524 -263.61405995
|
|
-0.0602 -263.61454102
|
|
-0.0691 -263.61390024
|
|
-0.0788 -263.61341861
|
|
-0.0896 -263.61282655
|
|
-0.1016 -263.61249400
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 1881369
|
|
* Number of unique beta determinants 1880602
|
|
|
|
.. >>>>> [ RES MEM : 22.969784 GB ] [ VIRT MEM : 33.697380 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 204583.869253 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 41943040
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 68.62532532960176
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.5571424133 0.002934 0.124E-02
|
|
1 -263.5654666353 0.002485 0.966E-04
|
|
2 -263.5656455034 0.002511 0.870E-05
|
|
3 -263.5656704677 0.002532 0.123E-05
|
|
4 -263.5656759137 0.002531 0.339E-06
|
|
5 -263.5656773040 0.002525 0.806E-07
|
|
6 -263.5656776502 0.002523 0.247E-07
|
|
7 -263.5656777513 0.002522 0.725E-08
|
|
8 -263.5656777811 0.002522 0.239E-08
|
|
9 -263.5656777902 0.002522 0.675E-09
|
|
10 -263.5656777931 0.002522 0.191E-09
|
|
11 -263.5656777939 0.002522 0.508E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 68.633011 GB ] [ VIRT MEM : 85.005638 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 216308.348739 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 22.695530 GB ] [ VIRT MEM : 33.440678 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 216312.747956 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.5656777938549
|
|
* S^2 of state 1 0.2521786886452211E-02
|
|
* Saved determinants 41943040
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 22.688889 GB ] [ VIRT MEM : 33.440678 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 216603.642778 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 41942959
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 23.378349 GB ] [ VIRT MEM : 34.225651 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 216629.512999 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 41942959
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -263.5656777938549
|
|
|
|
.. >>>>> [ RES MEM : 29.684959 GB ] [ VIRT MEM : 40.459042 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 216663.567113 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 41942959
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 29.684959 GB ] [ VIRT MEM : 40.459042 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 216664.491927 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 41942959
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 42693373
|
|
* Number of fragmented tasks 13765
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 62.58763504747301
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.592738 0.138E-02 0.212679 0.105E-01 0.003618 0.185E-03 4105.1789
|
|
4 -263.593602 0.132E-02 0.218933 0.983E-02 0.003739 0.182E-03 4868.6769
|
|
5 -263.594865 0.168E-02 0.232032 0.158E-01 0.003868 0.195E-03 5495.1562
|
|
6 -263.594922 0.135E-02 0.233542 0.129E-01 0.003861 0.157E-03 6142.2437
|
|
7 -263.595280 0.119E-02 0.236229 0.111E-01 0.003910 0.141E-03 6537.8890
|
|
8 -263.595386 0.103E-02 0.237291 0.963E-02 0.003919 0.122E-03 7165.5647
|
|
9 -263.596004 0.111E-02 0.241331 0.944E-02 0.004012 0.143E-03 7811.7011
|
|
10 -263.596110 0.996E-03 0.243288 0.866E-02 0.004010 0.128E-03 7985.4624
|
|
11 -263.596447 0.962E-03 0.245193 0.805E-02 0.004064 0.128E-03 8101.1043
|
|
12 -263.596651 0.900E-03 0.246718 0.748E-02 0.004091 0.120E-03 8460.9439
|
|
13 -263.597012 0.905E-03 0.249492 0.743E-02 0.004140 0.121E-03 8566.8652
|
|
14 -263.596836 0.855E-03 0.247032 0.731E-02 0.004134 0.112E-03 8892.6374
|
|
15 -263.597264 0.906E-03 0.251017 0.791E-02 0.004181 0.114E-03 9203.5919
|
|
17 -263.597451 0.869E-03 0.252265 0.720E-02 0.004211 0.116E-03 9320.0250
|
|
18 -263.597745 0.871E-03 0.255319 0.746E-02 0.004240 0.113E-03 9543.4894
|
|
19 -263.597863 0.832E-03 0.256739 0.719E-02 0.004247 0.107E-03 9991.9273
|
|
20 -263.597929 0.791E-03 0.257259 0.684E-02 0.004255 0.102E-03 10396.3435
|
|
21 -263.598330 0.854E-03 0.261412 0.773E-02 0.004296 0.106E-03 10439.1097
|
|
22 -263.598434 0.820E-03 0.262549 0.746E-02 0.004304 0.101E-03 10589.3657
|
|
23 -263.598356 0.787E-03 0.261096 0.727E-02 0.004306 0.963E-04 10714.3727
|
|
24 -263.598448 0.759E-03 0.262142 0.704E-02 0.004314 0.925E-04 10933.3502
|
|
25 -263.598392 0.731E-03 0.261455 0.679E-02 0.004311 0.887E-04 10996.6045
|
|
26 -263.598621 0.739E-03 0.263634 0.688E-02 0.004335 0.886E-04 11077.2537
|
|
27 -263.598844 0.745E-03 0.265546 0.689E-02 0.004362 0.897E-04 11510.2517
|
|
28 -263.599160 0.787E-03 0.268058 0.712E-02 0.004404 0.965E-04 11903.3406
|
|
29 -263.599058 0.767E-03 0.267046 0.695E-02 0.004393 0.939E-04 12151.5372
|
|
30 -263.599030 0.742E-03 0.266475 0.675E-02 0.004395 0.906E-04 12446.4535
|
|
31 -263.599010 0.717E-03 0.266401 0.652E-02 0.004390 0.877E-04 12518.6408
|
|
32 -263.598981 0.695E-03 0.266345 0.632E-02 0.004384 0.851E-04 12811.5235
|
|
33 -263.598944 0.675E-03 0.266161 0.613E-02 0.004378 0.826E-04 12886.9080
|
|
34 -263.599069 0.666E-03 0.267398 0.607E-02 0.004390 0.810E-04 13188.7606
|
|
35 -263.599072 0.647E-03 0.267228 0.590E-02 0.004392 0.786E-04 13305.3061
|
|
36 -263.598978 0.636E-03 0.266342 0.580E-02 0.004382 0.771E-04 13399.0193
|
|
37 -263.598793 0.646E-03 0.264778 0.586E-02 0.004359 0.785E-04 13453.9814
|
|
38 -263.598835 0.630E-03 0.265414 0.574E-02 0.004360 0.764E-04 13541.4530
|
|
39 -263.598900 0.617E-03 0.265866 0.560E-02 0.004369 0.749E-04 13674.8343
|
|
40 -263.599065 0.623E-03 0.267247 0.563E-02 0.004389 0.758E-04 13742.7379
|
|
41 -263.599078 0.608E-03 0.268072 0.556E-02 0.004382 0.742E-04 13969.0792
|
|
42 -263.599157 0.598E-03 0.268673 0.545E-02 0.004393 0.732E-04 14161.1661
|
|
43 -263.599262 0.594E-03 0.269385 0.537E-02 0.004409 0.732E-04 14383.8942
|
|
44 -263.599126 0.596E-03 0.268143 0.539E-02 0.004393 0.733E-04 14452.6107
|
|
45 -263.599129 0.582E-03 0.267758 0.528E-02 0.004400 0.717E-04 14560.8326
|
|
46 -263.599049 0.575E-03 0.267030 0.522E-02 0.004390 0.708E-04 14580.8818
|
|
47 -263.599165 0.575E-03 0.268100 0.522E-02 0.004403 0.704E-04 14811.8904
|
|
48 -263.599287 0.575E-03 0.269225 0.524E-02 0.004416 0.700E-04 14886.2254
|
|
49 -263.599348 0.567E-03 0.269853 0.517E-02 0.004421 0.688E-04 14953.6319
|
|
50 -263.599405 0.558E-03 0.270391 0.509E-02 0.004427 0.677E-04 15089.8560
|
|
51 -263.599390 0.547E-03 0.270257 0.499E-02 0.004426 0.663E-04 15166.6329
|
|
52 -263.599417 0.537E-03 0.270603 0.490E-02 0.004427 0.651E-04 15244.6015
|
|
53 -263.599373 0.529E-03 0.270098 0.484E-02 0.004423 0.639E-04 15354.1152
|
|
54 -263.599283 0.526E-03 0.269257 0.482E-02 0.004414 0.634E-04 15459.6417
|
|
55 -263.599347 0.521E-03 0.269730 0.475E-02 0.004423 0.630E-04 15496.5105
|
|
56 -263.599389 0.513E-03 0.270012 0.467E-02 0.004428 0.621E-04 15549.6393
|
|
58 -263.599322 0.504E-03 0.269505 0.463E-02 0.004420 0.607E-04 15633.3758
|
|
59 -263.599348 0.497E-03 0.269975 0.458E-02 0.004419 0.596E-04 15637.3711
|
|
60 -263.599482 0.506E-03 0.271145 0.465E-02 0.004435 0.608E-04 15677.7318
|
|
61 -263.599458 0.499E-03 0.270777 0.459E-02 0.004435 0.598E-04 15727.4335
|
|
62 -263.599402 0.494E-03 0.270219 0.455E-02 0.004430 0.590E-04 15801.7601
|
|
63 -263.599423 0.486E-03 0.270336 0.448E-02 0.004433 0.582E-04 15856.3056
|
|
64 -263.599495 0.485E-03 0.271081 0.448E-02 0.004441 0.577E-04 15899.0692
|
|
65 -263.599412 0.484E-03 0.270278 0.448E-02 0.004432 0.576E-04 15903.5616
|
|
67 -263.599415 0.483E-03 0.270084 0.446E-02 0.004435 0.575E-04 15982.4730
|
|
68 -263.599551 0.495E-03 0.271407 0.459E-02 0.004449 0.584E-04 16031.7700
|
|
69 -263.599489 0.492E-03 0.270805 0.456E-02 0.004442 0.580E-04 16080.5774
|
|
71 -263.599312 0.498E-03 0.269462 0.457E-02 0.004418 0.591E-04 16174.0840
|
|
72 -263.599400 0.499E-03 0.270077 0.455E-02 0.004431 0.596E-04 16212.2619
|
|
74 -263.599393 0.486E-03 0.269885 0.443E-02 0.004431 0.581E-04 16339.2272
|
|
75 -263.599384 0.480E-03 0.269804 0.438E-02 0.004431 0.573E-04 16353.1320
|
|
76 -263.599259 0.489E-03 0.268726 0.445E-02 0.004416 0.585E-04 16390.5998
|
|
77 -263.599198 0.487E-03 0.268145 0.443E-02 0.004409 0.581E-04 16508.0990
|
|
78 -263.599213 0.481E-03 0.268176 0.437E-02 0.004412 0.575E-04 16570.4916
|
|
80 -263.599239 0.471E-03 0.268437 0.428E-02 0.004415 0.562E-04 16629.7464
|
|
81 -263.599257 0.465E-03 0.268409 0.423E-02 0.004419 0.557E-04 16700.3864
|
|
82 -263.599210 0.462E-03 0.268015 0.420E-02 0.004413 0.553E-04 16747.9150
|
|
83 -263.599182 0.457E-03 0.267839 0.415E-02 0.004409 0.548E-04 16779.1615
|
|
84 -263.599164 0.452E-03 0.267774 0.410E-02 0.004406 0.542E-04 16874.2072
|
|
85 -263.599186 0.447E-03 0.267908 0.405E-02 0.004409 0.537E-04 16907.2908
|
|
86 -263.599260 0.447E-03 0.268567 0.406E-02 0.004418 0.536E-04 16957.6854
|
|
87 -263.599307 0.445E-03 0.268994 0.403E-02 0.004423 0.532E-04 17061.7109
|
|
89 -263.599201 0.443E-03 0.268173 0.400E-02 0.004409 0.531E-04 17097.7737
|
|
91 -263.599163 0.440E-03 0.267691 0.396E-02 0.004406 0.531E-04 17166.2438
|
|
92 -263.599209 0.438E-03 0.268077 0.394E-02 0.004412 0.528E-04 17240.4984
|
|
93 -263.599139 0.439E-03 0.267536 0.393E-02 0.004402 0.531E-04 17307.6496
|
|
95 -263.599122 0.434E-03 0.267373 0.389E-02 0.004400 0.524E-04 17341.0729
|
|
96 -263.599103 0.430E-03 0.267243 0.385E-02 0.004397 0.520E-04 17416.3317
|
|
97 -263.599067 0.427E-03 0.266936 0.382E-02 0.004393 0.516E-04 17482.7949
|
|
98 -263.599071 0.423E-03 0.267073 0.379E-02 0.004392 0.511E-04 17516.4312
|
|
100 -263.598973 0.422E-03 0.266289 0.378E-02 0.004380 0.510E-04 17582.0333
|
|
101 -263.598993 0.418E-03 0.266520 0.375E-02 0.004381 0.505E-04 17591.4778
|
|
103 -263.599052 0.415E-03 0.267075 0.373E-02 0.004388 0.499E-04 17660.1896
|
|
104 -263.599008 0.414E-03 0.266611 0.373E-02 0.004384 0.496E-04 17713.1690
|
|
105 -263.598997 0.410E-03 0.266527 0.369E-02 0.004382 0.492E-04 17809.1932
|
|
107 -263.598948 0.404E-03 0.266008 0.365E-02 0.004377 0.484E-04 17835.9703
|
|
109 -263.598974 0.406E-03 0.266280 0.366E-02 0.004379 0.486E-04 17873.2369
|
|
110 -263.599021 0.405E-03 0.266627 0.364E-02 0.004386 0.485E-04 17952.9202
|
|
111 -263.599030 0.401E-03 0.266675 0.361E-02 0.004388 0.481E-04 18013.7367
|
|
113 -263.598987 0.399E-03 0.266152 0.360E-02 0.004384 0.477E-04 18052.8935
|
|
114 -263.598985 0.395E-03 0.266136 0.357E-02 0.004384 0.473E-04 18164.8046
|
|
115 -263.598982 0.392E-03 0.266034 0.354E-02 0.004385 0.469E-04 18188.4485
|
|
117 -263.598994 0.386E-03 0.266079 0.348E-02 0.004387 0.462E-04 18227.6018
|
|
118 -263.598990 0.383E-03 0.266097 0.345E-02 0.004386 0.458E-04 18278.9705
|
|
119 -263.598962 0.381E-03 0.265888 0.344E-02 0.004382 0.456E-04 18291.0630
|
|
120 -263.598945 0.379E-03 0.265744 0.341E-02 0.004380 0.453E-04 18363.7195
|
|
122 -263.598916 0.374E-03 0.265591 0.336E-02 0.004376 0.447E-04 18405.7647
|
|
123 -263.598918 0.370E-03 0.265597 0.334E-02 0.004376 0.443E-04 18513.5006
|
|
124 -263.598891 0.368E-03 0.265333 0.332E-02 0.004374 0.441E-04 18581.0348
|
|
125 -263.598917 0.366E-03 0.265586 0.330E-02 0.004376 0.438E-04 18665.5245
|
|
126 -263.598932 0.364E-03 0.265668 0.328E-02 0.004378 0.435E-04 18715.8611
|
|
128 -263.598891 0.360E-03 0.265356 0.324E-02 0.004373 0.430E-04 18807.1648
|
|
129 -263.598890 0.357E-03 0.265433 0.321E-02 0.004371 0.427E-04 18827.2467
|
|
130 -263.598848 0.356E-03 0.265054 0.321E-02 0.004367 0.426E-04 18832.5153
|
|
131 -263.598821 0.355E-03 0.264808 0.320E-02 0.004363 0.424E-04 18889.5934
|
|
134 -263.598748 0.354E-03 0.264182 0.318E-02 0.004354 0.424E-04 18931.6050
|
|
135 -263.598741 0.351E-03 0.264193 0.316E-02 0.004353 0.421E-04 19022.5788
|
|
136 -263.598739 0.349E-03 0.264175 0.313E-02 0.004352 0.418E-04 19056.5850
|
|
137 -263.598751 0.346E-03 0.264254 0.311E-02 0.004354 0.415E-04 19106.0822
|
|
138 -263.598762 0.344E-03 0.264370 0.309E-02 0.004355 0.412E-04 19191.3982
|
|
139 -263.598774 0.342E-03 0.264490 0.307E-02 0.004356 0.409E-04 19204.4141
|
|
141 -263.598739 0.338E-03 0.264123 0.304E-02 0.004353 0.405E-04 19234.7093
|
|
142 -263.598772 0.337E-03 0.264453 0.304E-02 0.004357 0.404E-04 19283.3268
|
|
143 -263.598783 0.335E-03 0.264580 0.302E-02 0.004357 0.401E-04 19381.4312
|
|
144 -263.598797 0.333E-03 0.264674 0.300E-02 0.004359 0.398E-04 19410.1107
|
|
146 -263.598791 0.329E-03 0.264582 0.296E-02 0.004359 0.393E-04 19460.1404
|
|
147 -263.598808 0.327E-03 0.264701 0.294E-02 0.004362 0.391E-04 19541.4301
|
|
148 -263.598834 0.326E-03 0.264933 0.293E-02 0.004365 0.390E-04 19574.8552
|
|
149 -263.598830 0.323E-03 0.264997 0.291E-02 0.004363 0.387E-04 19584.6120
|
|
150 -263.598800 0.323E-03 0.264720 0.291E-02 0.004360 0.386E-04 19636.1706
|
|
151 -263.598796 0.321E-03 0.264641 0.289E-02 0.004360 0.383E-04 19685.8183
|
|
152 -263.598755 0.321E-03 0.264255 0.290E-02 0.004356 0.383E-04 19762.6600
|
|
153 -263.598751 0.319E-03 0.264224 0.288E-02 0.004355 0.381E-04 19811.2561
|
|
154 -263.598763 0.317E-03 0.264366 0.286E-02 0.004356 0.378E-04 19892.8871
|
|
155 -263.598772 0.315E-03 0.264426 0.285E-02 0.004357 0.376E-04 19937.6663
|
|
156 -263.598778 0.313E-03 0.264453 0.283E-02 0.004358 0.374E-04 19987.2532
|
|
157 -263.598732 0.315E-03 0.264052 0.284E-02 0.004353 0.376E-04 20041.4127
|
|
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|
|
1274 -263.598796 0.109E-03 0.264224 0.985E-03 0.004365 0.130E-04 35500.8360
|
|
1280 -263.598799 0.109E-03 0.264247 0.983E-03 0.004366 0.130E-04 35550.4192
|
|
1283 -263.598802 0.109E-03 0.264285 0.982E-03 0.004366 0.130E-04 35567.5193
|
|
1286 -263.598795 0.109E-03 0.264221 0.982E-03 0.004365 0.130E-04 35579.4936
|
|
1287 -263.598792 0.109E-03 0.264190 0.982E-03 0.004365 0.130E-04 35589.0844
|
|
1289 -263.598795 0.109E-03 0.264199 0.980E-03 0.004365 0.129E-04 35594.4978
|
|
1291 -263.598794 0.109E-03 0.264190 0.979E-03 0.004365 0.129E-04 35620.1617
|
|
1297 -263.598795 0.108E-03 0.264215 0.976E-03 0.004365 0.129E-04 35638.9026
|
|
1298 -263.598795 0.108E-03 0.264222 0.975E-03 0.004365 0.129E-04 35661.2950
|
|
1300 -263.598800 0.108E-03 0.264272 0.975E-03 0.004365 0.129E-04 35663.8275
|
|
1302 -263.598802 0.108E-03 0.264297 0.974E-03 0.004366 0.128E-04 35675.9316
|
|
1311 -263.598796 0.107E-03 0.264222 0.969E-03 0.004365 0.128E-04 35743.1459
|
|
1318 -263.598808 0.106E-03 0.264343 0.961E-03 0.004366 0.127E-04 35752.6460
|
|
1319 -263.598809 0.106E-03 0.264340 0.960E-03 0.004367 0.126E-04 35770.5453
|
|
1325 -263.598806 0.106E-03 0.264337 0.959E-03 0.004366 0.126E-04 35790.4141
|
|
1329 -263.598805 0.106E-03 0.264321 0.956E-03 0.004366 0.126E-04 35810.2129
|
|
1333 -263.598795 0.106E-03 0.264226 0.955E-03 0.004365 0.126E-04 35858.9915
|
|
1346 -263.598801 0.105E-03 0.264266 0.950E-03 0.004366 0.125E-04 35929.3894
|
|
1350 -263.598796 0.105E-03 0.264215 0.948E-03 0.004365 0.125E-04 35946.7691
|
|
1356 -263.598784 0.105E-03 0.264098 0.946E-03 0.004364 0.124E-04 35962.5313
|
|
1361 -263.598787 0.104E-03 0.264120 0.943E-03 0.004364 0.124E-04 35981.6699
|
|
1366 -263.598788 0.104E-03 0.264123 0.939E-03 0.004365 0.124E-04 36009.9000
|
|
1368 -263.598782 0.104E-03 0.264071 0.939E-03 0.004364 0.124E-04 36022.5743
|
|
1369 -263.598779 0.104E-03 0.264045 0.938E-03 0.004364 0.124E-04 36031.0692
|
|
1378 -263.598792 0.103E-03 0.264152 0.934E-03 0.004365 0.123E-04 36104.4958
|
|
1380 -263.598788 0.103E-03 0.264116 0.933E-03 0.004365 0.123E-04 36113.4882
|
|
1382 -263.598789 0.103E-03 0.264129 0.932E-03 0.004365 0.123E-04 36119.1575
|
|
1384 -263.598790 0.103E-03 0.264136 0.931E-03 0.004365 0.123E-04 36138.5166
|
|
1387 -263.598793 0.103E-03 0.264144 0.930E-03 0.004365 0.123E-04 36153.5256
|
|
1393 -263.598796 0.103E-03 0.264187 0.927E-03 0.004366 0.122E-04 36187.2608
|
|
1396 -263.598791 0.102E-03 0.264149 0.926E-03 0.004365 0.122E-04 36193.0901
|
|
1397 -263.598787 0.102E-03 0.264115 0.926E-03 0.004365 0.122E-04 36209.6750
|
|
1406 -263.598791 0.102E-03 0.264146 0.921E-03 0.004365 0.121E-04 36268.8066
|
|
1408 -263.598785 0.102E-03 0.264102 0.920E-03 0.004364 0.121E-04 36270.2376
|
|
1409 -263.598783 0.102E-03 0.264086 0.920E-03 0.004364 0.121E-04 36286.0358
|
|
1411 -263.598781 0.102E-03 0.264066 0.921E-03 0.004364 0.121E-04 36291.3215
|
|
1412 -263.598780 0.102E-03 0.264057 0.920E-03 0.004364 0.121E-04 36292.3634
|
|
1416 -263.598782 0.102E-03 0.264066 0.920E-03 0.004364 0.121E-04 36313.2718
|
|
1419 -263.598777 0.102E-03 0.264003 0.919E-03 0.004363 0.121E-04 36319.4332
|
|
1426 -263.598775 0.101E-03 0.263982 0.915E-03 0.004363 0.121E-04 36361.6881
|
|
1427 -263.598777 0.101E-03 0.264006 0.915E-03 0.004364 0.121E-04 36447.0244
|
|
1456 -263.598777 0.996E-04 0.263964 0.900E-03 0.004364 0.119E-04 36454.2615
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
4.364588870281605E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 27.833275 GB ] [ VIRT MEM : 40.347870 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 253288.645579 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of generators 41942959
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 27.833286 GB ] [ VIRT MEM : 40.347870 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 253289.804532 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
* Number of selectors 41942959
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9627559714526024
|
|
|
|
Summary at N_det = 41943040
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.56567779
|
|
# PT2 -0.03310428 0.00009953
|
|
# rPT2 -0.03296042 0.00009910
|
|
#
|
|
# E+PT2 -263.59878207 0.00009953
|
|
# E+rPT2 -263.59863822 0.00009910
|
|
# ============ =============================
|
|
|
|
N_det = 41943040
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.521786886452211E-003
|
|
E = -263.565677793855
|
|
Variance = 0.264013146061248 +/- 8.993690858418747E-004
|
|
PT norm = 6.606503515689374E-002 +/- 8.964024541600622E-005
|
|
PT2 = -3.310428083674276E-002 +/- 9.952805144452979E-005
|
|
rPT2 = -3.296042214508852E-002 +/- 9.909554015288395E-005
|
|
E+PT2 = -263.598782074692 +/- 9.952805144452979E-005
|
|
E+rPT2 = -263.598638216000 +/- 9.909554015288395E-005
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.251540220442
|
|
Ven = -1032.63805632269
|
|
Vee = 296.422591813481
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.398246494909
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0387 -263.61474762
|
|
-0.0453 -263.61406227
|
|
-0.0524 -263.61420681
|
|
-0.0602 -263.61447299
|
|
-0.0691 -263.61404630
|
|
-0.0788 -263.61366070
|
|
-0.0896 -263.61316145
|
|
=========== ===================
|
|
|
|
Wall time: 70:24:08
|
|
|