13099 lines
1008 KiB
Plaintext
13099 lines
1008 KiB
Plaintext
Date: 16/01/2021 15:31:29
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===============
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Quantum Package
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===============
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Git Commit: Faster compilation
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Git Date : Tue Dec 15 18:40:37 2020 +0100
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Git SHA1 : 1da715d8f28307bc43665ee594ace236e0294289
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EZFIO Dir : Be_Tr
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Task server running : tcp://10.1.255.213:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009560 GB ] [ VIRT MEM : 0.142624 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001404 s ] [ CPU TIME: 0.011453 s ] <<<<< ..
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* mo_num 103
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MO map initialized: 14346046
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012497 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.030585 s ] [ CPU TIME: 0.559403 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012676 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.033617 s ] [ CPU TIME: 0.626596 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 : 0.012676 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.035816 s ] [ CPU TIME: 0.675300 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012676 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.037689 s ] [ CPU TIME: 0.716793 s ] <<<<< ..
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AO map initialized : 15487395
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012920 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.040925 s ] [ CPU TIME: 0.788555 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012920 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042030 s ] [ CPU TIME: 0.815157 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012920 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042919 s ] [ CPU TIME: 0.836887 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013035 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046745 s ] [ CPU TIME: 0.924796 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013077 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.049978 s ] [ CPU TIME: 1.002557 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013096 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.053934 s ] [ CPU TIME: 1.097905 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013096 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.055614 s ] [ CPU TIME: 1.142394 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013294 GB ] [ VIRT MEM : 1.939705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.058742 s ] [ CPU TIME: 1.221943 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018169 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.107294 s ] [ CPU TIME: 2.174462 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018364 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.163189 s ] [ CPU TIME: 3.674205 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018486 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.166422 s ] [ CPU TIME: 3.761515 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018505 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.169797 s ] [ CPU TIME: 3.852600 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018517 GB ] [ VIRT MEM : 2.096100 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.173197 s ] [ CPU TIME: 3.944362 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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Be 4.000000 0.000000 0.000000 0.000000
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 24.3610420227051 MB
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Number of AO integrals : 1994949
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cpu time : 14.7701120000000 s
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wall time : 0.958302974700928 s ( x 15.4127790374537 )
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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 : 0.040596 GB ] [ VIRT MEM : 2.183022 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.998234 s ] [ CPU TIME: 15.544089 s ] <<<<< ..
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Read mo_coef
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Buffers : 34.99942 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.324272 GB ] [ VIRT MEM : 2.881535 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.037971 s ] [ CPU TIME: 16.296472 s ] <<<<< ..
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18.09524 % in 4.02018499374390 s 252.265342712402 MB
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31.42857 % in 5.96326112747192 s 259.910968780518 MB
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57.14286 % in 7.65159201622009 s 259.913600921631 MB
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82.85714 % in 9.22062802314758 s 259.914325714111 MB
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Molecular integrals provided:
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Size of MO map 259.914325714111 MB
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Number of MO integrals: 14346046
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cpu time : 270.082806000000 s
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wall time : 10.7609620094299 s ( x 25.0983885793225 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.684906 GB ] [ VIRT MEM : 2.857059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11.762246 s ] [ CPU TIME: 285.712374 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.684906 GB ] [ VIRT MEM : 2.857059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11.764791 s ] [ CPU TIME: 285.781578 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 371
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.684906 GB ] [ VIRT MEM : 2.857059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11.769416 s ] [ CPU TIME: 285.907241 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.684906 GB ] [ VIRT MEM : 2.857059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11.770512 s ] [ CPU TIME: 285.937152 s ] <<<<< ..
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* Dimension of the psi arrays 100000
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.688076 GB ] [ VIRT MEM : 2.860046 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11.782615 s ] [ CPU TIME: 286.262228 s ] <<<<< ..
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Read psi_coef 371 10
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.695557 GB ] [ VIRT MEM : 2.867504 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11.795204 s ] [ CPU TIME: 286.587585 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.695557 GB ] [ VIRT MEM : 2.867504 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 11.796601 s ] [ CPU TIME: 286.625654 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 1.995544 GB ] [ VIRT MEM : 4.759113 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.742916 s ] [ CPU TIME: 309.967628 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 1.995544 GB ] [ VIRT MEM : 4.759113 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.743842 s ] [ CPU TIME: 309.976249 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 1.995544 GB ] [ VIRT MEM : 4.759113 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.745780 s ] [ CPU TIME: 309.994031 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 1.997791 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.765203 s ] [ CPU TIME: 310.421204 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 1.997791 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.944257 s ] [ CPU TIME: 315.180806 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 1.997791 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.945458 s ] [ CPU TIME: 315.213552 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 1.997791 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.121548 s ] [ CPU TIME: 320.142355 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 : 1.998112 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.247533 s ] [ CPU TIME: 323.668224 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.998112 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.247780 s ] [ CPU TIME: 323.675199 s ] <<<<< ..
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* Nuclear repulsion energy 0.000000000000000
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 1.998291 GB ] [ VIRT MEM : 4.830284 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.248965 s ] [ CPU TIME: 323.707489 s ] <<<<< ..
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.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.840794 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.282759 s ] [ CPU TIME: 324.601454 s ] <<<<< ..
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.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.283936 s ] [ CPU TIME: 324.633695 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.284979 s ] [ CPU TIME: 324.662197 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.286170 s ] [ CPU TIME: 324.694666 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.287343 s ] [ CPU TIME: 324.726641 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.288319 s ] [ CPU TIME: 324.753298 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.289326 s ] [ CPU TIME: 324.780805 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.290538 s ] [ CPU TIME: 324.813828 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.291717 s ] [ CPU TIME: 324.845985 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 2.008865 GB ] [ VIRT MEM : 4.843781 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.292662 s ] [ CPU TIME: 324.871806 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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* Number of occupation patterns 201
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 2.059811 GB ] [ VIRT MEM : 4.902069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.301318 s ] [ CPU TIME: 325.112529 s ] <<<<< ..
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.. >>>>> [ RES MEM : 2.059811 GB ] [ VIRT MEM : 4.902069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.309450 s ] [ CPU TIME: 325.340132 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 2.059811 GB ] [ VIRT MEM : 4.902069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.316050 s ] [ CPU TIME: 325.524084 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.059811 GB ] [ VIRT MEM : 4.902069 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.317044 s ] [ CPU TIME: 325.551292 s ] <<<<< ..
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.. >>>>> [ RES MEM : 2.598862 GB ] [ VIRT MEM : 5.502045 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.433164 s ] [ CPU TIME: 328.620960 s ] <<<<< ..
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* Energy of state 1 -14.51369453430851
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* S^2 of state 1 2.000000000000000
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* Energy of state 2 -14.51087478515574
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* S^2 of state 2 2.000000000000000
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* Energy of state 3 -14.51087472915007
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* S^2 of state 3 2.000000000000000
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* Energy of state 4 -14.37801460332009
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* S^2 of state 4 2.000000000000000
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* Energy of state 5 -14.34770683726513
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* S^2 of state 5 2.000000000000000
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* Energy of state 6 -14.34703382758631
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* S^2 of state 6 2.000000000000000
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* Energy of state 7 -14.34703353936295
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* S^2 of state 7 2.000000000000000
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* Energy of state 8 -14.33689330934093
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* S^2 of state 8 2.000000000000000
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* Energy of state 9 -14.33689325739009
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* S^2 of state 9 2.000000000000000
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* Energy of state 10 -14.30144801334455
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* S^2 of state 10 2.000000000000000
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* Saved determinants 387
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 2.599007 GB ] [ VIRT MEM : 5.502419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.525048 s ] [ CPU TIME: 331.066091 s ] <<<<< ..
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* Number of generators 339
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* Number of comb teeth 1
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 2.599007 GB ] [ VIRT MEM : 5.502419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.526195 s ] [ CPU TIME: 331.097413 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 2.599007 GB ] [ VIRT MEM : 5.502419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.527309 s ] [ CPU TIME: 331.127836 s ] <<<<< ..
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Using 1/c_max^2 weight in selection
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# Total weight 1.009159 1.005889 1.005889 1.010348
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1.004924 1.002757 1.002757 1.000000 1.000000
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1.885230
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 2.599007 GB ] [ VIRT MEM : 5.502419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.529156 s ] [ CPU TIME: 331.178917 s ] <<<<< ..
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* Number of unique beta determinants 65
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* Number of unique alpha determinants 199
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.. >>>>> [ RES MEM : 2.599751 GB ] [ VIRT MEM : 5.508415 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.529861 s ] [ CPU TIME: 331.198546 s ] <<<<< ..
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* Number of selectors 339
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.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
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.. >>>>> [ RES MEM : 2.616207 GB ] [ VIRT MEM : 5.536858 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.540378 s ] [ CPU TIME: 331.491552 s ] <<<<< ..
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* Number of core MOs 0
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* pt2_n_tasks_max 1
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* PT2 Energy denominator -14.51369453430851
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* PT2 Energy denominator -14.51087478515574
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* PT2 Energy denominator -14.51087472915007
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* PT2 Energy denominator -14.37801460332009
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* PT2 Energy denominator -14.34770683726513
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* PT2 Energy denominator -14.34703382758631
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* PT2 Energy denominator -14.34703353936295
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* PT2 Energy denominator -14.33689330934093
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* PT2 Energy denominator -14.33689325739009
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* PT2 Energy denominator -14.30144801334455
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* Estimated memory/thread (Gb) 0.5766749382019043E-04
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* Number of active MOs 103
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Active MOs:
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1 2 3 4 5 6
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7 8 9 10 11 12
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|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94 95 96
|
|
97 98 99 100 101 102
|
|
103
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.624344 GB ] [ VIRT MEM : 5.550102 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.587193 s ] [ CPU TIME: 332.630076 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.645374 GB ] [ VIRT MEM : 5.573563 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.592168 s ] [ CPU TIME: 332.753702 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.645374 GB ] [ VIRT MEM : 5.573563 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.593116 s ] [ CPU TIME: 332.776765 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.645374 GB ] [ VIRT MEM : 5.573563 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.594016 s ] [ CPU TIME: 332.798495 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.645374 GB ] [ VIRT MEM : 5.573563 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.595128 s ] [ CPU TIME: 332.825472 s ] <<<<< ..
|
|
|
|
Overlap of perturbed states:
|
|
1.052729554430293E-002 7.935716266691231E-009 -4.653542072117574E-009
|
|
-8.699858714633338E-011 -1.408576980780816E-003 -5.193710203256466E-009
|
|
-3.099933863152221E-009 -9.034175620400163E-009 2.053660603005450E-008
|
|
2.283356135028340E-009
|
|
7.935716266691231E-009 1.539698377373628E-002 -1.035041478235674E-009
|
|
1.302525267427337E-008 -4.954655345126466E-009 -2.304327305979995E-005
|
|
5.765982130091124E-006 8.229390019699710E-010 -1.612499129974918E-009
|
|
-8.230997624680214E-009
|
|
-4.653542072117574E-009 -1.035041478235674E-009 1.539698040509725E-002
|
|
-2.889985526834077E-008 4.631797090481334E-009 5.770867205425653E-006
|
|
2.303601774582440E-005 -4.139723013673662E-010 2.390774327064368E-009
|
|
1.585029454642497E-008
|
|
-8.699858714633338E-011 1.302525267427337E-008 -2.889985526834077E-008
|
|
1.493799636023944E-002 4.956130552347301E-010 -3.381059636887701E-009
|
|
-4.884498562663253E-009 7.752423067528978E-010 -6.062473618071876E-011
|
|
-8.170793379110019E-003
|
|
-1.408576980780816E-003 -4.954655345126466E-009 4.631797090481334E-009
|
|
4.956130552347301E-010 6.622281057383017E-003 6.019967905886400E-009
|
|
5.553910901477680E-009 -2.600406910082322E-009 1.125660428922073E-008
|
|
-1.982779350262522E-009
|
|
-5.193710203256466E-009 -2.304327305979995E-005 5.770867205425653E-006
|
|
-3.381059636887701E-009 6.019967905886400E-009 8.967671431849601E-003
|
|
-2.717694441582958E-010 -1.794383192847243E-010 1.943301384165348E-010
|
|
4.527908905025461E-009
|
|
-3.099933863152221E-009 5.765982130091124E-006 2.303601774582440E-005
|
|
-4.884498562663253E-009 5.553910901477680E-009 -2.717694441582958E-010
|
|
8.967638751946783E-003 2.123923115401390E-010 4.497950427801063E-010
|
|
3.423949102419106E-009
|
|
-9.034175620400163E-009 8.229390019699710E-010 -4.139723013673662E-010
|
|
7.752423067528978E-010 -2.600406910082322E-009 -1.794383192847243E-010
|
|
2.123923115401390E-010 1.651352129325951E-002 3.649152816942794E-009
|
|
1.573730272175364E-010
|
|
2.053660603005450E-008 -1.612499129974918E-009 2.390774327064368E-009
|
|
-6.062473618071876E-011 1.125660428922073E-008 1.943301384165348E-010
|
|
4.497950427801063E-010 3.649152816942794E-009 1.651354518887788E-002
|
|
1.095439747420877E-010
|
|
2.283356135028340E-009 -8.230997624680214E-009 1.585029454642497E-008
|
|
-8.170793379110019E-003 -1.982779350262522E-009 4.527908905025461E-009
|
|
3.423949102419106E-009 1.573730272175364E-010 1.095439747420877E-010
|
|
1.067331132336476E-002
|
|
-------
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.009159 1.005889 1.005889 1.010348
|
|
1.004924 1.002757 1.002757 1.000000 1.000000
|
|
1.885230
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.009159 1.005889 1.005889 1.010348
|
|
1.004924 1.002757 1.002757 1.000000 1.000000
|
|
1.885230
|
|
* Correlation ratio 0.3146419944189401E-02
|
|
|
|
Summary at N_det = 387
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
# E -14.51369453 -14.51087479 -14.51087473 -14.37801460 -14.34770684 -14.34703383 -14.34703354 -14.33689331 -14.33689326 -14.30144801
|
|
# Excit. (au) 0.00000000 0.00281975 0.00281981 0.13567993 0.16598770 0.16666071 0.16666099 0.17680122 0.17680128 0.21224652
|
|
# Excit. (eV) 0.00000000 0.07672931 0.07673084 3.69204042 4.51675706 4.53507060 4.53507844 4.81100826 4.81100967 5.77552427
|
|
# PT2 -0.04602742 0.00000000 -0.04894123 0.00000000 -0.04895067 0.00000000 -0.04304293 0.00000000 -0.04160636 0.00000000 -0.04212833 0.00000000 -0.04212826 0.00000000 -0.05231447 0.00000000 -0.05231993 0.00000000 -0.04179981 0.00000000
|
|
# rPT2 -0.04554792 0.00000000 -0.04819911 0.00000000 -0.04820840 0.00000000 -0.04240942 0.00000000 -0.04133264 0.00000000 -0.04175389 0.00000000 -0.04175382 0.00000000 -0.05146461 0.00000000 -0.05146997 0.00000000 -0.04135838 0.00000000
|
|
#
|
|
# E+PT2 -14.55972195 0.00000000 -14.55981601 0.00000000 -14.55982540 0.00000000 -14.42105753 0.00000000 -14.38931319 0.00000000 -14.38916216 0.00000000 -14.38916180 0.00000000 -14.38920778 0.00000000 -14.38921318 0.00000000 -14.34324782 0.00000000
|
|
# E+rPT2 -14.55924245 0.00000000 -14.55907389 0.00000000 -14.55908313 0.00000000 -14.42042402 0.00000000 -14.38903948 0.00000000 -14.38878772 0.00000000 -14.38878736 0.00000000 -14.38835792 0.00000000 -14.38836323 0.00000000 -14.34280639 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 -0.00009406 0.00000000 -0.00010345 0.00000000 0.13866442 0.00000000 0.17040876 0.00000000 0.17055979 0.00000000 0.17056015 0.00000000 0.17051417 0.00000000 0.17050877 0.00000000 0.21647413 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 -0.00255961 0.00000000 -0.00281494 0.00000000 3.77325241 0.00000000 4.63706026 0.00000000 4.64117017 0.00000000 4.64117998 0.00000000 4.63992864 0.00000000 4.63978168 0.00000000 5.89056339 0.00000000
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
|
|
N_det = 387
|
|
N_states = 10
|
|
N_sop = 201
|
|
|
|
* State 1
|
|
< S^2 > = 2.00000000000000
|
|
E = -14.5136945343085
|
|
Variance = 0.625552109654436 +/- 0.000000000000000E+000
|
|
PT norm = 0.102602609831831 +/- 0.000000000000000E+000
|
|
PT2 = -4.602741520517817E-002 +/- 0.000000000000000E+000
|
|
rPT2 = -4.554791880251616E-002 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.5597219495137 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.5592424531110 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 2.00000000000000
|
|
E = -14.5108747851557
|
|
Variance = 0.631406218625337 +/- 0.000000000000000E+000
|
|
PT norm = 0.124084583142856 +/- 0.000000000000000E+000
|
|
PT2 = -4.894122821132393E-002 +/- 0.000000000000000E+000
|
|
rPT2 = -4.819910733773624E-002 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.5598160133671 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.5590738924935 +/- 0.000000000000000E+000
|
|
|
|
* State 3
|
|
< S^2 > = 2.00000000000000
|
|
E = -14.5108747291501
|
|
Variance = 0.631406207421982 +/- 0.000000000000000E+000
|
|
PT norm = 0.124084569568892 +/- 0.000000000000000E+000
|
|
PT2 = -4.895066736387318E-002 +/- 0.000000000000000E+000
|
|
rPT2 = -4.820840351952208E-002 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.5598253965139 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.5590831326696 +/- 0.000000000000000E+000
|
|
|
|
* State 4
|
|
< S^2 > = 2.00000000000000
|
|
E = -14.3780146033201
|
|
Variance = 0.614583547240339 +/- 0.000000000000000E+000
|
|
PT norm = 0.122221096215995 +/- 0.000000000000000E+000
|
|
PT2 = -4.304293073187838E-002 +/- 0.000000000000000E+000
|
|
rPT2 = -4.240941898543409E-002 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.4210575340520 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.4204240223055 +/- 0.000000000000000E+000
|
|
|
|
* State 5
|
|
< S^2 > = 2.00000000000000
|
|
E = -14.3477068372651
|
|
Variance = 0.614131433552398 +/- 0.000000000000000E+000
|
|
PT norm = 8.137739893473506E-002 +/- 0.000000000000000E+000
|
|
PT2 = -4.160635584391863E-002 +/- 0.000000000000000E+000
|
|
rPT2 = -4.133263948838307E-002 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3893131931091 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3890394767535 +/- 0.000000000000000E+000
|
|
|
|
* State 6
|
|
< S^2 > = 2.00000000000000
|
|
E = -14.3470338275863
|
|
Variance = 0.614467338825494 +/- 0.000000000000000E+000
|
|
PT norm = 9.469779000509780E-002 +/- 0.000000000000000E+000
|
|
PT2 = -4.212832919773134E-002 +/- 0.000000000000000E+000
|
|
rPT2 = -4.175389399538049E-002 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3891621567840 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3887877215817 +/- 0.000000000000000E+000
|
|
|
|
* State 7
|
|
< S^2 > = 2.00000000000000
|
|
E = -14.3470335393629
|
|
Variance = 0.614467298375141 +/- 0.000000000000000E+000
|
|
PT norm = 9.469761745654841E-002 +/- 0.000000000000000E+000
|
|
PT2 = -4.212825704458226E-002 +/- 0.000000000000000E+000
|
|
rPT2 = -4.175382383590939E-002 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3891617964075 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3887873631989 +/- 0.000000000000000E+000
|
|
|
|
* State 8
|
|
< S^2 > = 2.00000000000000
|
|
E = -14.3368933093409
|
|
Variance = 0.637144158997387 +/- 0.000000000000000E+000
|
|
PT norm = 0.128504946571171 +/- 0.000000000000000E+000
|
|
PT2 = -5.231447272042569E-002 +/- 0.000000000000000E+000
|
|
rPT2 = -5.146461077455083E-002 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3892077820614 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3883579201155 +/- 0.000000000000000E+000
|
|
|
|
* State 9
|
|
< S^2 > = 2.00000000000000
|
|
E = -14.3368932573901
|
|
Variance = 0.637144147660626 +/- 0.000000000000000E+000
|
|
PT norm = 0.128505039546618 +/- 0.000000000000000E+000
|
|
PT2 = -5.231992557853993E-002 +/- 0.000000000000000E+000
|
|
rPT2 = -5.146997383966821E-002 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3892131829686 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3883632312298 +/- 0.000000000000000E+000
|
|
|
|
* State 10
|
|
< S^2 > = 2.00000000000000
|
|
E = -14.3014480133445
|
|
Variance = 0.613450344298344 +/- 0.000000000000000E+000
|
|
PT norm = 0.103311719196637 +/- 0.000000000000000E+000
|
|
PT2 = -4.179980720118593E-002 +/- 0.000000000000000E+000
|
|
rPT2 = -4.135837637431398E-002 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3432478205457 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3428063897189 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 2.819749152768836E-003 7.672931262498497E-002
|
|
Delta E = 2.819805158440047E-003 7.673083661751848E-002
|
|
Delta E = 0.135679930988422 3.69204041839125
|
|
Delta E = 0.165987697043379 4.51675706182465
|
|
Delta E = 0.166660706722205 4.53507059513861
|
|
Delta E = 0.166660994945564 4.53507843809878
|
|
Delta E = 0.176801224967585 4.81100825926209
|
|
Delta E = 0.176801276918425 4.81100967291700
|
|
Delta E = 0.212246520963962 5.77552426768807
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = -9.406385337770717E-005 -2.559608823870629E-003
|
|
Delta E = -1.034470002557464E-004 -2.814937355312605E-003
|
|
Delta E = 0.138664415461721 3.77325240916401
|
|
Delta E = 0.170408756404638 4.63706026167863
|
|
Delta E = 0.170559792729651 4.64117017102580
|
|
Delta E = 0.170560153106160 4.64117997737393
|
|
Delta E = 0.170514167452337 4.63992864350795
|
|
Delta E = 0.170508766545063 4.63978167727789
|
|
Delta E = 0.216474128967954 5.89056338592865
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 1.685606175484480E-004 4.586769822214641E-003
|
|
Delta E = 1.593204414338176E-004 4.335331724923891E-003
|
|
Delta E = 0.138818430805504 3.77744338177253
|
|
Delta E = 0.170202976357512 4.63146069919542
|
|
Delta E = 0.170454731529340 4.63831130903254
|
|
Delta E = 0.170455089912171 4.63832106112990
|
|
Delta E = 0.170884532995550 4.65000680720660
|
|
Delta E = 0.170879221881273 4.64986228436940
|
|
Delta E = 0.216436063392164 5.88952756844746
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.648705 GB ] [ VIRT MEM : 5.577473 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.092610 s ] [ CPU TIME: 341.995940 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 = 0.000000000000000E+000
|
|
Ven = -33.3917345665794
|
|
Vee = 4.37620049074009
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5018395415308
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.5101581398696
|
|
Vee = 4.43482320251157
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5644601522023
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.5101574419785
|
|
Vee = 4.43482285894849
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5644598538800
|
|
|
|
State 4
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.4407380564989
|
|
Vee = 3.77248847762872
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.2902349755501
|
|
|
|
State 5
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.2651116124900
|
|
Vee = 3.67266957786565
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.2447351973593
|
|
|
|
State 6
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.2622761455398
|
|
Vee = 3.67156932212075
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.2436729958327
|
|
|
|
State 7
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.2622731556471
|
|
Vee = 3.67156754931409
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.2436720669701
|
|
|
|
State 8
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9584300062117
|
|
Vee = 4.30121096412609
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3203257327447
|
|
|
|
State 9
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9584294228183
|
|
Vee = 4.30121067094552
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3203254944827
|
|
|
|
State 10
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.4977200447029
|
|
Vee = 3.85196806563586
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3443039657225
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.669586 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.121510 s ] [ CPU TIME: 342.754970 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.669586 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.131591 s ] [ CPU TIME: 343.015136 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.669598 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.136461 s ] [ CPU TIME: 343.143917 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 688
|
|
* Number of unique beta determinants 65
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.670143 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.192807 s ] [ CPU TIME: 344.680582 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.670143 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.193997 s ] [ CPU TIME: 344.712931 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.670143 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.195026 s ] [ CPU TIME: 344.740588 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.670372 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.196016 s ] [ CPU TIME: 344.767320 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.670372 GB ] [ VIRT MEM : 5.601410 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.196268 s ] [ CPU TIME: 344.774270 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 10
|
|
* Number of states in diagonalization 40
|
|
* Number of determinants 1612
|
|
* Number of threads for diagonalization 28
|
|
* Memory(Gb) 0.3711529448628426E-01
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
0 -14.5136945343 2.000000 0.918E-02 -14.5108747852 2.000000 0.142E-01 -14.5108747292 2.000000 0.142E-01 -14.3780146033 2.000000 0.136E-01 -14.3477068373 2.000000 0.604E-02 -14.3470338276 2.000000 0.834E-02 -14.3470335394 2.000000 0.835E-02 -14.3368933093 2.000000 0.154E-01 -14.3368932574 2.000000 0.154E-01 -14.3014480133 2.000000 0.958E-02
|
|
1 -14.5445663456 2.000000 0.119E-03 -14.5439665138 2.000000 0.304E-03 -14.5439446162 2.000000 0.320E-03 -14.4080890241 2.000000 0.815E-04 -14.3769418263 2.000000 0.106E-03 -14.3766318827 2.000000 0.335E-03 -14.3766063433 2.000000 0.338E-03 -14.3727367374 2.000000 0.627E-03 -14.3727366696 2.000000 0.627E-03 -14.3304614875 2.000000 0.838E-04
|
|
2 -14.5457315812 2.000000 0.463E-05 -14.5452436164 2.000000 0.409E-05 -14.5452435374 2.000000 0.435E-05 -14.4091901223 2.000000 0.337E-05 -14.3780736275 2.000000 0.676E-05 -14.3778598235 2.000000 0.571E-05 -14.3778342389 2.000000 0.538E-05 -14.3743215309 2.000000 0.281E-04 -14.3743205712 2.000000 0.295E-04 -14.3315527109 2.000000 0.286E-05
|
|
3 -14.5457911359 2.000000 0.425E-06 -14.5452997848 2.000000 0.185E-06 -14.5452997262 2.000000 0.194E-06 -14.4092424230 2.000000 0.147E-06 -14.3781323857 2.000000 0.947E-06 -14.3779165528 2.000000 0.180E-06 -14.3778895957 2.000000 0.187E-06 -14.3744103664 2.000000 0.216E-05 -14.3744102569 2.000000 0.223E-05 -14.3316041293 2.000000 0.127E-06
|
|
4 -14.5457941206 2.000000 0.361E-07 -14.5453019176 2.000000 0.106E-07 -14.5453018869 2.000000 0.943E-08 -14.4092443869 2.000000 0.756E-08 -14.3781376187 2.000000 0.468E-06 -14.3779187765 2.000000 0.119E-07 -14.3778917463 2.000000 0.151E-07 -14.3744145737 2.000000 0.250E-06 -14.3744145035 2.000000 0.261E-06 -14.3316060636 2.000000 0.836E-08
|
|
5 -14.5457943247 2.000000 0.531E-08 -14.5453020008 2.000000 0.529E-09 -14.5453019675 2.000000 0.395E-09 -14.4092444543 2.000000 0.601E-09 -14.3781400468 2.000000 0.166E-06 -14.3779188662 2.000000 0.685E-09 -14.3778918486 2.000000 0.856E-09 -14.3744149888 2.000000 0.281E-07 -14.3744149223 2.000000 0.315E-07 -14.3316061476 2.000000 0.430E-09
|
|
6 -14.5457943550 2.000000 0.404E-09 -14.5453020036 2.000000 0.277E-10 -14.5453019699 2.000000 0.148E-10 -14.4092444568 2.000000 0.274E-10 -14.3781406046 2.000000 0.562E-08 -14.3779188710 2.000000 0.267E-10 -14.3778918542 2.000000 0.250E-10 -14.3744150789 2.000000 0.616E-08 -14.3744150173 2.000000 0.868E-08 -14.3316061522 2.000000 0.129E-10
|
|
7 -14.5457943575 2.000000 0.710E-11 -14.5453020037 2.000000 0.926E-12 -14.5453019700 2.000000 0.405E-12 -14.4092444569 2.000000 0.162E-11 -14.3781406238 2.000000 0.204E-09 -14.3779188712 2.000000 0.141E-11 -14.3778918544 2.000000 0.185E-11 -14.3744150941 2.000000 0.468E-09 -14.3744150372 2.000000 0.556E-09 -14.3316061524 2.000000 0.467E-12
|
|
8 -14.5457943575 2.000000 0.290E-12 -14.5453020037 2.000000 0.168E-13 -14.5453019700 2.000000 0.143E-13 -14.4092444569 2.000000 0.685E-13 -14.3781406244 2.000000 0.366E-11 -14.3779188712 2.000000 0.254E-13 -14.3778918544 2.000000 0.268E-13 -14.3744150949 2.000000 0.629E-11 -14.3744150384 2.000000 0.147E-10 -14.3316061524 2.000000 0.906E-14
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.649017 GB ] [ VIRT MEM : 5.496017 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.562051 s ] [ CPU TIME: 354.962610 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.640343 GB ] [ VIRT MEM : 5.484474 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.562693 s ] [ CPU TIME: 354.981204 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -14.54579435754554
|
|
* S^2 of state 1 1.999999941419980
|
|
* Energy of state 2 -14.54530200373645
|
|
* S^2 of state 2 2.000000038597510
|
|
* Energy of state 3 -14.54530196996017
|
|
* S^2 of state 3 2.000000017984691
|
|
* Energy of state 4 -14.40924445691002
|
|
* S^2 of state 4 1.999999958184756
|
|
* Energy of state 5 -14.37814062438735
|
|
* S^2 of state 5 2.000000004548999
|
|
* Energy of state 6 -14.37791887120115
|
|
* S^2 of state 6 2.000000058675005
|
|
* Energy of state 7 -14.37789185444325
|
|
* S^2 of state 7 2.000000029934730
|
|
* Energy of state 8 -14.37441509487169
|
|
* S^2 of state 8 2.000000016597173
|
|
* Energy of state 9 -14.37441503835776
|
|
* S^2 of state 9 2.000000022906176
|
|
* Energy of state 10 -14.33160615236114
|
|
* S^2 of state 10 1.999999962875139
|
|
* Saved determinants 1612
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.640724 GB ] [ VIRT MEM : 5.484859 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.682268 s ] [ CPU TIME: 357.980788 s ] <<<<< ..
|
|
|
|
* Number of generators 1428
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.006787 1.041200 1.041200 1.009961
|
|
1.000387 1.000000 1.000001 1.003274 1.003273
|
|
1.823763
|
|
|
|
.. >>>>> [ RES MEM : 2.640724 GB ] [ VIRT MEM : 5.484859 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.688306 s ] [ CPU TIME: 358.149674 s ] <<<<< ..
|
|
|
|
* Number of selectors 1428
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -14.54579435754554
|
|
* PT2 Energy denominator -14.54530200373645
|
|
* PT2 Energy denominator -14.54530196996017
|
|
* PT2 Energy denominator -14.40924445691002
|
|
* PT2 Energy denominator -14.37814062438735
|
|
* PT2 Energy denominator -14.37791887120115
|
|
* PT2 Energy denominator -14.37789185444325
|
|
* PT2 Energy denominator -14.37441509487169
|
|
* PT2 Energy denominator -14.37441503835776
|
|
* PT2 Energy denominator -14.33160615236114
|
|
|
|
.. >>>>> [ RES MEM : 2.640724 GB ] [ VIRT MEM : 5.484859 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.694150 s ] [ CPU TIME: 358.312996 s ] <<<<< ..
|
|
|
|
* Number of generators 266
|
|
* Number of comb teeth 1
|
|
|
|
.. >>>>> [ RES MEM : 2.640724 GB ] [ VIRT MEM : 5.484859 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14.694399 s ] [ CPU TIME: 358.319960 s ] <<<<< ..
|
|
|
|
* Number of selectors 266
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 266
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3320024840533733E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
265 -14.552110 0.00 0.056496 0.00 411.645204 0.00 0.3936
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.636093 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15.138571 s ] [ CPU TIME: 370.117281 s ] <<<<< ..
|
|
|
|
* Number of generators 460
|
|
* Number of comb teeth 1
|
|
|
|
.. >>>>> [ RES MEM : 2.636093 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15.138816 s ] [ CPU TIME: 370.124212 s ] <<<<< ..
|
|
|
|
* Number of selectors 460
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 460
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3338906988501548E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
459 -14.551891 0.00 0.060325 0.00 0.000996 0.00 0.4871
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.636196 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15.689180 s ] [ CPU TIME: 384.617331 s ] <<<<< ..
|
|
|
|
* Number of generators 461
|
|
* Number of comb teeth 1
|
|
|
|
.. >>>>> [ RES MEM : 2.636196 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15.689439 s ] [ CPU TIME: 384.624697 s ] <<<<< ..
|
|
|
|
* Number of selectors 461
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 461
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3339004319161177E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
460 -14.551895 0.00 0.060325 0.00 0.000996 0.00 0.4839
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.636581 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.209689 s ] [ CPU TIME: 398.283448 s ] <<<<< ..
|
|
|
|
* Number of generators 273
|
|
* Number of comb teeth 1
|
|
|
|
.. >>>>> [ RES MEM : 2.636581 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.209946 s ] [ CPU TIME: 398.290729 s ] <<<<< ..
|
|
|
|
* Number of selectors 273
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 273
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3320706155151129E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
272 -14.414318 0.00 0.048163 0.00 0.001303 0.00 0.3185
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.636581 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.557437 s ] [ CPU TIME: 407.412201 s ] <<<<< ..
|
|
|
|
* Number of generators 251
|
|
* Number of comb teeth 1
|
|
|
|
.. >>>>> [ RES MEM : 2.636581 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.557700 s ] [ CPU TIME: 407.419632 s ] <<<<< ..
|
|
|
|
* Number of selectors 251
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 251
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3318564880639314E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
250 -14.382353 0.00 0.041710 0.00 0.000561 0.00 0.3185
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.636829 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.913546 s ] [ CPU TIME: 416.605965 s ] <<<<< ..
|
|
|
|
* Number of generators 377
|
|
* Number of comb teeth 1
|
|
|
|
.. >>>>> [ RES MEM : 2.636829 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 16.913815 s ] [ CPU TIME: 416.613541 s ] <<<<< ..
|
|
|
|
* Number of selectors 377
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 377
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3330828543752432E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
376 -14.382277 0.00 0.042270 0.00 0.000590 0.00 0.3917
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.636837 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.356732 s ] [ CPU TIME: 428.458399 s ] <<<<< ..
|
|
|
|
* Number of generators 373
|
|
* Number of comb teeth 1
|
|
|
|
.. >>>>> [ RES MEM : 2.636837 GB ] [ VIRT MEM : 5.478954 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.356997 s ] [ CPU TIME: 428.465897 s ] <<<<< ..
|
|
|
|
* Number of selectors 373
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 373
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3330439221113921E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
372 -14.382234 0.00 0.042741 0.00 0.000592 0.00 0.4371
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.837676 s ] [ CPU TIME: 441.343005 s ] <<<<< ..
|
|
|
|
* Number of generators 309
|
|
* Number of comb teeth 1
|
|
|
|
.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.837935 s ] [ CPU TIME: 441.350316 s ] <<<<< ..
|
|
|
|
* Number of selectors 309
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 309
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3324210058897734E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
308 -14.380640 0.00 0.057125 0.00 0.000941 0.00 0.3861
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.264313 s ] [ CPU TIME: 452.791594 s ] <<<<< ..
|
|
|
|
* Number of generators 309
|
|
* Number of comb teeth 1
|
|
|
|
.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.264571 s ] [ CPU TIME: 452.798898 s ] <<<<< ..
|
|
|
|
* Number of selectors 309
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 309
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3324210058897734E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
308 -14.380645 0.00 0.057125 0.00 0.000941 0.00 0.4176
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.718416 s ] [ CPU TIME: 465.045171 s ] <<<<< ..
|
|
|
|
* Number of generators 310
|
|
* Number of comb teeth 1
|
|
|
|
.. >>>>> [ RES MEM : 2.634602 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.718674 s ] [ CPU TIME: 465.052193 s ] <<<<< ..
|
|
|
|
* Number of selectors 310
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 310
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3324307389557361E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
309 -14.337548 0.00 0.051950 0.00 0.001661 0.00 0.3124
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
411.645204191083 -1.434845387920110E-002 -7.610572879596227E-002
|
|
-4.633738870041881E-003 1.446071273198434E-004 -8.224738606409054E-003
|
|
1.812168722664730E-003 0.000000000000000E+000 -2.087651817145997E-009
|
|
3.233535620524220E-002
|
|
-1.434845387920110E-002 9.959503161579865E-004 -1.259758597354973E-009
|
|
0.000000000000000E+000 -7.884396708032490E-012 -7.809955955587094E-005
|
|
-1.753298759497106E-004 0.000000000000000E+000 0.000000000000000E+000
|
|
-2.427425640406725E-011
|
|
-7.610572879596227E-002 -1.259758597354973E-009 9.959480672023834E-004
|
|
0.000000000000000E+000 -4.597848066001413E-010 -1.752961238668629E-004
|
|
7.811810941485257E-005 0.000000000000000E+000 0.000000000000000E+000
|
|
-1.686118232065469E-012
|
|
-4.633738870041881E-003 0.000000000000000E+000 0.000000000000000E+000
|
|
1.302633509425729E-003 0.000000000000000E+000 0.000000000000000E+000
|
|
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
|
|
5.258250660826196E-004
|
|
1.446071273198434E-004 -7.884396708032490E-012 -4.597848066001413E-010
|
|
0.000000000000000E+000 5.607318213952296E-004 -4.885352511369378E-011
|
|
1.518207480474377E-011 -2.586697880043085E-012 -1.147681322330369E-009
|
|
0.000000000000000E+000
|
|
-8.224738606409054E-003 -7.809955955587094E-005 -1.752961238668629E-004
|
|
0.000000000000000E+000 -4.885352511369378E-011 5.896394975008023E-004
|
|
5.613268286153331E-010 0.000000000000000E+000 0.000000000000000E+000
|
|
-2.271141169237051E-011
|
|
1.812168722664730E-003 -1.753298759497106E-004 7.811810941485257E-005
|
|
0.000000000000000E+000 1.518207480474377E-011 5.613268286153331E-010
|
|
5.919140543611932E-004 0.000000000000000E+000 0.000000000000000E+000
|
|
8.564611692933448E-012
|
|
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
|
|
0.000000000000000E+000 -2.586697880043085E-012 0.000000000000000E+000
|
|
0.000000000000000E+000 9.406626447878959E-004 -6.711348655655545E-010
|
|
-5.127030206306707E-010
|
|
-2.087651817145997E-009 0.000000000000000E+000 0.000000000000000E+000
|
|
0.000000000000000E+000 -1.147681322330369E-009 0.000000000000000E+000
|
|
0.000000000000000E+000 -6.711348655655545E-010 9.406624023862310E-004
|
|
1.343242284814918E-009
|
|
3.233535620524220E-002 -2.427425640406725E-011 -1.686118232065469E-012
|
|
5.258250660826196E-004 0.000000000000000E+000 -2.271141169237051E-011
|
|
8.564611692933448E-012 -5.127030206306707E-010 1.343242284814918E-009
|
|
1.661194585054756E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 2.634682 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19.065416 s ] [ CPU TIME: 474.113206 s ] <<<<< ..
|
|
|
|
* Number of generators 1428
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.006787 1.041200 1.041200 1.009961
|
|
1.000387 1.000000 1.000001 1.003274 1.003273
|
|
1.823763
|
|
|
|
.. >>>>> [ RES MEM : 2.634682 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19.070781 s ] [ CPU TIME: 474.263151 s ] <<<<< ..
|
|
|
|
* Number of selectors 1428
|
|
* pt2_n_tasks_max 1
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.006787 1.041200 1.041200 1.009961
|
|
1.000387 1.000000 1.000001 1.003274 1.003273
|
|
1.823763
|
|
* Correlation ratio 0.9995255359281815
|
|
|
|
Summary at N_det = 1612
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
# E -14.54579436 -14.54530200 -14.54530197 -14.40924446 -14.37814062 -14.37791887 -14.37789185 -14.37441509 -14.37441504 -14.33160615
|
|
# Excit. (au) 0.00000000 0.00049235 0.00049239 0.13654990 0.16765373 0.16787549 0.16790250 0.17137926 0.17137932 0.21418821
|
|
# Excit. (eV) 0.00000000 0.01339763 0.01339855 3.71571351 4.56209223 4.56812645 4.56886161 4.66346909 4.66347063 5.82836021
|
|
# PT2 -0.00631582 0.00000000 -0.00658861 0.00000000 -0.00659265 0.00000000 -0.00507331 0.00000000 -0.00421251 0.00000000 -0.00435816 0.00000000 -0.00434183 0.00000000 -0.00622514 0.00000000 -0.00623039 0.00000000 -0.00594186 0.00000000
|
|
# rPT2 -0.00001531 0.00000000 -0.00658205 0.00000000 -0.00658609 0.00000000 -0.00506671 0.00000000 -0.00421015 0.00000000 -0.00435560 0.00000000 -0.00433926 0.00000000 -0.00621929 0.00000000 -0.00622453 0.00000000 -0.00593200 0.00000000
|
|
#
|
|
# E+PT2 -14.55211018 0.00000000 -14.55189061 0.00000000 -14.55189462 0.00000000 -14.41431777 0.00000000 -14.38235314 0.00000000 -14.38227704 0.00000000 -14.38223368 0.00000000 -14.38064024 0.00000000 -14.38064543 0.00000000 -14.33754801 0.00000000
|
|
# E+rPT2 -14.54580966 0.00000000 -14.55188406 0.00000000 -14.55188806 0.00000000 -14.41431117 0.00000000 -14.38235077 0.00000000 -14.38227447 0.00000000 -14.38223111 0.00000000 -14.38063438 0.00000000 -14.38063957 0.00000000 -14.33753816 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.00021956 0.00000000 0.00021555 0.00000000 0.13779241 0.00000000 0.16975704 0.00000000 0.16983314 0.00000000 0.16987649 0.00000000 0.17146994 0.00000000 0.17146475 0.00000000 0.21456216 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 0.00597465 0.00000000 0.00586549 0.00000000 3.74952391 0.00000000 4.61932615 0.00000000 4.62139692 0.00000000 4.62257668 0.00000000 4.66593656 0.00000000 4.66579530 0.00000000 5.83853616 0.00000000
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
|
|
N_det = 1612
|
|
N_states = 10
|
|
N_sop = 700
|
|
|
|
* State 1
|
|
< S^2 > = 1.99999994141998
|
|
E = -14.5457943575455
|
|
Variance = 5.649588016577869E-002 +/- 0.000000000000000E+000
|
|
PT norm = 20.2890414803431 +/- 0.000000000000000E+000
|
|
PT2 = -6.315818036497153E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -1.530568627079571E-005 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.5521101755820 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.5458096632318 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 2.00000003859751
|
|
E = -14.5453020037365
|
|
Variance = 6.032516064422925E-002 +/- 0.000000000000000E+000
|
|
PT norm = 3.155868051991380E-002 +/- 0.000000000000000E+000
|
|
PT2 = -6.588607670984764E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -6.582052273941563E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.5518906114074 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.5518840560104 +/- 0.000000000000000E+000
|
|
|
|
* State 3
|
|
< S^2 > = 2.00000001798469
|
|
E = -14.5453019699602
|
|
Variance = 6.032508859261228E-002 +/- 0.000000000000000E+000
|
|
PT norm = 3.155864488856237E-002 +/- 0.000000000000000E+000
|
|
PT2 = -6.592652893604806E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -6.586093486526485E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.5518946228538 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.5518880634467 +/- 0.000000000000000E+000
|
|
|
|
* State 4
|
|
< S^2 > = 1.99999995818476
|
|
E = -14.4092444569100
|
|
Variance = 4.816255971242855E-002 +/- 0.000000000000000E+000
|
|
PT norm = 3.609201448278731E-002 +/- 0.000000000000000E+000
|
|
PT2 = -5.073309303960077E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -5.066709238723200E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.4143177662140 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.4143111661487 +/- 0.000000000000000E+000
|
|
|
|
* State 5
|
|
< S^2 > = 2.00000000454900
|
|
E = -14.3781406243873
|
|
Variance = 4.170978474717282E-002 +/- 0.000000000000000E+000
|
|
PT norm = 2.367977663313633E-002 +/- 0.000000000000000E+000
|
|
PT2 = -4.212511078541687E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -4.210150313288170E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3823531354659 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3823507747006 +/- 0.000000000000000E+000
|
|
|
|
* State 6
|
|
< S^2 > = 2.00000005867501
|
|
E = -14.3779188712012
|
|
Variance = 4.227016286400558E-002 +/- 0.000000000000000E+000
|
|
PT norm = 2.428249364255661E-002 +/- 0.000000000000000E+000
|
|
PT2 = -4.358164914432735E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -4.355596682593494E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3822770361156 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3822744678837 +/- 0.000000000000000E+000
|
|
|
|
* State 7
|
|
< S^2 > = 2.00000002993473
|
|
E = -14.3778918544432
|
|
Variance = 4.274093917228629E-002 +/- 0.000000000000000E+000
|
|
PT norm = 2.432928388508781E-002 +/- 0.000000000000000E+000
|
|
PT2 = -4.341826189621202E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -4.339257721990061E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3822336806329 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3822311121652 +/- 0.000000000000000E+000
|
|
|
|
* State 8
|
|
< S^2 > = 2.00000001659717
|
|
E = -14.3744150948717
|
|
Variance = 5.712492096812007E-002 +/- 0.000000000000000E+000
|
|
PT norm = 3.067022407462808E-002 +/- 0.000000000000000E+000
|
|
PT2 = -6.225140339151582E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -6.219290085291249E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3806402352108 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3806343849570 +/- 0.000000000000000E+000
|
|
|
|
* State 9
|
|
< S^2 > = 2.00000002290618
|
|
E = -14.3744150383578
|
|
Variance = 5.712485340370399E-002 +/- 0.000000000000000E+000
|
|
PT norm = 3.067022012288518E-002 +/- 0.000000000000000E+000
|
|
PT2 = -6.230387919610069E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -6.224532735693180E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3806454262774 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3806395710935 +/- 0.000000000000000E+000
|
|
|
|
* State 10
|
|
< S^2 > = 1.99999996287514
|
|
E = -14.3316061523611
|
|
Variance = 5.195003311103634E-002 +/- 0.000000000000000E+000
|
|
PT norm = 4.075775490694692E-002 +/- 0.000000000000000E+000
|
|
PT2 = -5.941858689362830E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -5.932004475649361E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3375480110505 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3375381568368 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 4.923538090899626E-004 1.339763478700581E-002
|
|
Delta E = 4.923875853659609E-004 1.339855388664907E-002
|
|
Delta E = 0.136549900635519 3.71571350752429
|
|
Delta E = 0.167653733158195 4.56209223136366
|
|
Delta E = 0.167875486344386 4.56812644526956
|
|
Delta E = 0.167902503102296 4.56886160898501
|
|
Delta E = 0.171379262673851 4.66346909271306
|
|
Delta E = 0.171379319187784 4.66347063053611
|
|
Delta E = 0.214188205184403 5.82836020716265
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 2.195641746031429E-004 5.974647843347527E-003
|
|
Delta E = 2.155527282590997E-004 5.865490785774440E-003
|
|
Delta E = 0.137792409368057 3.74952390547567
|
|
Delta E = 0.169757040116151 4.61932615125503
|
|
Delta E = 0.169833139466451 4.62139692086017
|
|
Delta E = 0.169876494949172 4.62257668409708
|
|
Delta E = 0.171469940371197 4.66593655950207
|
|
Delta E = 0.171464749304672 4.66579530333186
|
|
Delta E = 0.214562164531538 5.83853616328527
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = -6.074392778581205E-003 -0.165292711253070
|
|
Delta E = -6.078400214890129E-003 -0.165401759191987
|
|
Delta E = 0.131498497083066 3.57825776186319
|
|
Delta E = 0.163458888531177 4.44794465036922
|
|
Delta E = 0.163535195348063 4.45002106542992
|
|
Delta E = 0.163578551066576 4.45120083508305
|
|
Delta E = 0.165175278274830 4.49465001247482
|
|
Delta E = 0.165170092138361 4.49450889045833
|
|
Delta E = 0.208271506395024 5.66735856959771
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3699786532167
|
|
Vee = 4.31682503299001
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5073592626811
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.4017853059784
|
|
Vee = 4.33484535999536
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5216379422466
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.4017854676298
|
|
Vee = 4.33484552132893
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5216379763407
|
|
|
|
State 4
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.4970187663307
|
|
Vee = 3.72999837597624
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3577759334445
|
|
|
|
State 5
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3417551675692
|
|
Vee = 3.64207808728992
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3215364558919
|
|
|
|
State 6
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3425881556614
|
|
Vee = 3.64293115874877
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3217381257115
|
|
|
|
State 7
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3424987278599
|
|
Vee = 3.64299465271988
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3216122206968
|
|
|
|
State 8
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9481327058484
|
|
Vee = 4.22929062523706
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3444269857397
|
|
|
|
State 9
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9481316718554
|
|
Vee = 4.22929034595811
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3444262875395
|
|
|
|
State 10
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.5350828986145
|
|
Vee = 3.80859498023223
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3948817660211
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0455 -14.54580515
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0482 -14.55074693 -0.00494178 -0.13447277
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0482 -14.55074955 -0.00494441 -0.13454419
|
|
=========== =================== =================== ===================
|
|
|
|
State 4
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0424 -14.41348177 0.13232338 3.60070404
|
|
=========== =================== =================== ===================
|
|
|
|
State 5
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0413 -14.38159219 0.16421295 4.46846385
|
|
=========== =================== =================== ===================
|
|
|
|
State 6
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0418 -14.38151590 0.16428925 4.47053986
|
|
=========== =================== =================== ===================
|
|
|
|
State 7
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0418 -14.38147073 0.16433441 4.47176895
|
|
=========== =================== =================== ===================
|
|
|
|
State 8
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0515 -14.37957273 0.16623242 4.52341625
|
|
=========== =================== =================== ===================
|
|
|
|
State 9
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0515 -14.37957701 0.16622814 4.52329987
|
|
=========== =================== =================== ===================
|
|
|
|
State 10
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0414 -14.33665601 0.20914914 5.69124008
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 1855
|
|
* Number of unique beta determinants 73
|
|
|
|
.. >>>>> [ RES MEM : 2.635944 GB ] [ VIRT MEM : 5.476704 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19.220348 s ] [ CPU TIME: 478.422947 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 10
|
|
* Number of states in diagonalization 40
|
|
* Number of determinants 6326
|
|
* Number of threads for diagonalization 28
|
|
* Memory(Gb) 0.1044880747795105
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
0 -14.5451414796 2.000006 0.289E-03 -14.5440745801 2.000146 0.458E-03 -14.5433686539 2.000120 0.494E-03 -14.4091392227 2.000011 0.352E-03 -14.3781390545 2.000000 0.326E-03 -14.3770124080 2.000073 0.444E-03 -14.3759017797 2.000072 0.554E-03 -14.3744150949 2.000000 0.310E-03 -14.3744150384 2.000000 0.310E-03 -14.3316056627 2.000000 0.385E-03
|
|
1 -14.5481077556 2.000006 0.161E-03 -14.5476375219 2.000001 0.297E-04 -14.5475566937 2.000005 0.315E-03 -14.4121195193 2.000001 0.283E-04 -14.3808493239 2.000000 0.499E-04 -14.3806463337 2.000004 0.167E-03 -14.3805974420 2.000002 0.356E-03 -14.3769763156 2.000000 0.120E-04 -14.3769756037 2.000000 0.106E-04 -14.3349259249 2.000000 0.232E-04
|
|
2 -14.5483128793 2.000001 0.228E-04 -14.5477539472 2.000000 0.226E-04 -14.5477327781 2.000000 0.773E-06 -14.4122461927 2.000000 0.186E-05 -14.3809664271 2.000000 0.395E-04 -14.3808010440 2.000000 0.218E-03 -14.3807959039 2.000000 0.508E-04 -14.3770375244 2.000000 0.226E-05 -14.3770374813 2.000000 0.236E-05 -14.3350561900 2.000000 0.491E-05
|
|
3 -14.5483342971 2.000000 0.586E-06 -14.5477735291 2.000000 0.361E-06 -14.5477368900 2.000000 0.410E-07 -14.4122517714 2.000000 0.351E-06 -14.3809719752 2.000000 0.739E-05 -14.3808097753 2.000000 0.175E-05 -14.3808082770 2.000000 0.426E-05 -14.3770414545 2.000000 0.685E-06 -14.3770414310 2.000000 0.114E-06 -14.3350633293 2.000000 0.135E-05
|
|
4 -14.5483373787 2.000000 0.445E-07 -14.5477760783 2.000000 0.296E-07 -14.5477371696 2.000000 0.274E-08 -14.4122522789 2.000000 0.596E-07 -14.3809725589 2.000000 0.469E-07 -14.3808104901 2.000000 0.894E-08 -14.3808100463 2.000000 0.534E-07 -14.3770417813 2.000000 0.188E-07 -14.3770417314 2.000000 0.639E-08 -14.3350645987 2.000000 0.215E-06
|
|
5 -14.5483377916 2.000000 0.138E-07 -14.5477763440 2.000000 0.266E-08 -14.5477371916 2.000000 0.385E-09 -14.4122524397 2.000000 0.128E-07 -14.3809726706 2.000000 0.901E-08 -14.3808105305 2.000000 0.894E-09 -14.3808102231 2.000000 0.254E-08 -14.3770418087 2.000000 0.544E-09 -14.3770417519 2.000000 0.564E-09 -14.3350649535 2.000000 0.501E-07
|
|
6 -14.5483379135 2.000000 0.820E-08 -14.5477763663 2.000000 0.236E-09 -14.5477371943 2.000000 0.355E-10 -14.4122525133 2.000000 0.441E-08 -14.3809727273 2.000000 0.536E-08 -14.3808105351 2.000000 0.101E-09 -14.3808102421 2.000000 0.194E-09 -14.3770418110 2.000000 0.157E-09 -14.3770417541 2.000000 0.203E-09 -14.3350651219 2.000000 0.177E-07
|
|
7 -14.5483379713 2.000000 0.217E-08 -14.5477763685 2.000000 0.301E-10 -14.5477371946 2.000000 0.489E-11 -14.4122525364 2.000000 0.492E-09 -14.3809727594 2.000000 0.123E-08 -14.3808105355 2.000000 0.108E-10 -14.3808102433 2.000000 0.203E-10 -14.3770418116 2.000000 0.458E-10 -14.3770417549 2.000000 0.448E-10 -14.3350651692 2.000000 0.170E-08
|
|
8 -14.5483379841 2.000000 0.206E-09 -14.5477763688 2.000000 0.316E-11 -14.5477371946 2.000000 0.414E-12 -14.4122525395 2.000000 0.536E-10 -14.3809727657 2.000000 0.208E-09 -14.3808105355 2.000000 0.133E-11 -14.3808102435 2.000000 0.246E-11 -14.3770418118 2.000000 0.619E-11 -14.3770417551 2.000000 0.511E-11 -14.3350651744 2.000000 0.115E-09
|
|
9 -14.5483379853 2.000000 0.121E-10 -14.5477763688 2.000000 0.204E-12 -14.5477371946 2.000000 0.166E-13 -14.4122525398 2.000000 0.219E-11 -14.3809727667 2.000000 0.939E-11 -14.3808105356 2.000000 0.638E-13 -14.3808102435 2.000000 0.139E-12 -14.3770418118 2.000000 0.565E-12 -14.3770417551 2.000000 0.513E-12 -14.3350651749 2.000000 0.781E-11
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.759777 GB ] [ VIRT MEM : 5.676083 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20.774563 s ] [ CPU TIME: 521.929647 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.724754 GB ] [ VIRT MEM : 5.628746 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 20.775428 s ] [ CPU TIME: 521.953917 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -14.54833798529386
|
|
* S^2 of state 1 1.999999953845520
|
|
* Energy of state 2 -14.54777636878976
|
|
* S^2 of state 2 2.000000048546463
|
|
* Energy of state 3 -14.54773719458933
|
|
* S^2 of state 3 1.999999960225523
|
|
* Energy of state 4 -14.41225253976775
|
|
* S^2 of state 4 2.000000015114748
|
|
* Energy of state 5 -14.38097276665929
|
|
* S^2 of state 5 1.999999964169362
|
|
* Energy of state 6 -14.38081053555086
|
|
* S^2 of state 6 1.999999962951161
|
|
* Energy of state 7 -14.38081024348357
|
|
* S^2 of state 7 2.000000030438375
|
|
* Energy of state 8 -14.37704181182683
|
|
* S^2 of state 8 2.000000035074033
|
|
* Energy of state 9 -14.37704175513435
|
|
* S^2 of state 9 1.999999957831512
|
|
* Energy of state 10 -14.33506517486218
|
|
* S^2 of state 10 2.000000011222850
|
|
* Saved determinants 6326
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.697060 GB ] [ VIRT MEM : 5.599953 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21.023487 s ] [ CPU TIME: 527.607137 s ] <<<<< ..
|
|
|
|
* Number of generators 5534
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.006523 1.005211 1.005217 1.011302
|
|
1.000622 1.000000 1.000000 1.002779 1.002779
|
|
1.832631
|
|
|
|
.. >>>>> [ RES MEM : 2.697060 GB ] [ VIRT MEM : 5.599953 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21.031500 s ] [ CPU TIME: 527.831345 s ] <<<<< ..
|
|
|
|
* Number of selectors 5534
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -14.54833798529386
|
|
* PT2 Energy denominator -14.54777636878976
|
|
* PT2 Energy denominator -14.54773719458933
|
|
* PT2 Energy denominator -14.41225253976775
|
|
* PT2 Energy denominator -14.38097276665929
|
|
* PT2 Energy denominator -14.38081053555086
|
|
* PT2 Energy denominator -14.38081024348357
|
|
* PT2 Energy denominator -14.37704181182683
|
|
* PT2 Energy denominator -14.37704175513435
|
|
* PT2 Energy denominator -14.33506517486218
|
|
|
|
.. >>>>> [ RES MEM : 2.707863 GB ] [ VIRT MEM : 5.608036 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21.049419 s ] [ CPU TIME: 528.332605 s ] <<<<< ..
|
|
|
|
* Number of generators 983
|
|
* Number of comb teeth 1
|
|
|
|
.. >>>>> [ RES MEM : 2.707863 GB ] [ VIRT MEM : 5.608036 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21.049677 s ] [ CPU TIME: 528.339855 s ] <<<<< ..
|
|
|
|
* Number of selectors 983
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 983
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6467303041368723E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
982 -14.551821 0.00 0.025362 0.00 411.644911 0.00 0.7777
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.755070 GB ] [ VIRT MEM : 5.667076 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21.896142 s ] [ CPU TIME: 546.152052 s ] <<<<< ..
|
|
|
|
* Number of generators 1606
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 2.755070 GB ] [ VIRT MEM : 5.667076 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 21.910073 s ] [ CPU TIME: 546.494542 s ] <<<<< ..
|
|
|
|
* Number of selectors 1606
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 1606
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6527946002781392E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
1427 -14.551828 0.122E-06 0.028738 0.182E-05 0.000697 0.872E-08 1.0001
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.768993 GB ] [ VIRT MEM : 5.678974 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.978589 s ] [ CPU TIME: 568.625249 s ] <<<<< ..
|
|
|
|
* Number of generators 1546
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 2.768993 GB ] [ VIRT MEM : 5.678974 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.003198 s ] [ CPU TIME: 569.265071 s ] <<<<< ..
|
|
|
|
* Number of selectors 1546
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 1546
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6522106163203717E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
1495 -14.551223 0.00 0.029402 0.00 0.000701 0.00 0.9805
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.777283 GB ] [ VIRT MEM : 5.675900 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24.037452 s ] [ CPU TIME: 591.129305 s ] <<<<< ..
|
|
|
|
* Number of generators 1294
|
|
* Number of comb teeth 2
|
|
|
|
.. >>>>> [ RES MEM : 2.777283 GB ] [ VIRT MEM : 5.675900 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24.061808 s ] [ CPU TIME: 591.689461 s ] <<<<< ..
|
|
|
|
* Number of selectors 1294
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 1294
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6497575856745243E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
1255 -14.414185 0.00 0.014148 0.00 0.000960 0.00 0.8270
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.766991 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24.923203 s ] [ CPU TIME: 610.000714 s ] <<<<< ..
|
|
|
|
* Number of generators 946
|
|
* Number of comb teeth 1
|
|
|
|
.. >>>>> [ RES MEM : 2.766991 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 24.923460 s ] [ CPU TIME: 610.006632 s ] <<<<< ..
|
|
|
|
* Number of selectors 946
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 946
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6463701806962491E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
945 -14.382201 0.00 0.010450 0.00 0.000241 0.00 0.6848
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.767998 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 25.662687 s ] [ CPU TIME: 626.031689 s ] <<<<< ..
|
|
|
|
* Number of generators 1653
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 2.767998 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 25.704057 s ] [ CPU TIME: 627.024502 s ] <<<<< ..
|
|
|
|
* Number of selectors 1653
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 1653
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6532520543783904E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
1443 -14.382111 0.740E-07 0.010761 0.106E-05 0.000260 0.546E-08 1.0002
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.769516 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.805920 s ] [ CPU TIME: 650.553208 s ] <<<<< ..
|
|
|
|
* Number of generators 1679
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 2.769516 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.824343 s ] [ CPU TIME: 650.996709 s ] <<<<< ..
|
|
|
|
* Number of selectors 1679
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 1679
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6535051140934228E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
1533 -14.382102 0.717E-07 0.010761 0.102E-05 0.000260 0.529E-08 1.0002
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.769527 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27.930559 s ] [ CPU TIME: 674.100459 s ] <<<<< ..
|
|
|
|
* Number of generators 946
|
|
* Number of comb teeth 1
|
|
|
|
.. >>>>> [ RES MEM : 2.769527 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 27.930804 s ] [ CPU TIME: 674.107162 s ] <<<<< ..
|
|
|
|
* Number of selectors 946
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 946
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6463701806962491E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
945 -14.380395 0.00 0.025965 0.00 0.000616 0.00 0.8489
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.769527 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 28.823026 s ] [ CPU TIME: 697.793840 s ] <<<<< ..
|
|
|
|
* Number of generators 946
|
|
* Number of comb teeth 1
|
|
|
|
.. >>>>> [ RES MEM : 2.769527 GB ] [ VIRT MEM : 5.663689 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 28.823284 s ] [ CPU TIME: 697.800979 s ] <<<<< ..
|
|
|
|
* Number of selectors 946
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 946
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6463701806962491E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
945 -14.380400 0.00 0.025965 0.00 0.000616 0.00 0.7956
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 2.768387 GB ] [ VIRT MEM : 5.662487 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29.657898 s ] [ CPU TIME: 719.999699 s ] <<<<< ..
|
|
|
|
* Number of generators 1373
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 2.768387 GB ] [ VIRT MEM : 5.662487 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29.679191 s ] [ CPU TIME: 720.592898 s ] <<<<< ..
|
|
|
|
* Number of selectors 1373
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 1373
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6505267959088087E-01
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
1277 -14.337416 0.00 0.012606 0.00 0.001661 0.00 0.8611
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
411.644910683398 -7.646073306176558E-002 4.370990052738139E-005
|
|
3.128406160052573E-003 -1.628406372945012E-004 1.588393674526874E-003
|
|
-6.801387493485412E-003 4.908655084173179E-011 1.803433554351242E-009
|
|
0.137938265259206
|
|
-7.646073306176558E-002 6.974144673256837E-004 -4.089600129922344E-009
|
|
0.000000000000000E+000 1.062606868512562E-009 4.818308915773041E-005
|
|
-2.022320077693212E-004 0.000000000000000E+000 0.000000000000000E+000
|
|
-2.320289373298728E-011
|
|
4.370990052738139E-005 -4.089600129922344E-009 7.005849311544007E-004
|
|
0.000000000000000E+000 1.198901472544072E-010 -2.021935880877855E-004
|
|
-4.817488911250088E-005 0.000000000000000E+000 0.000000000000000E+000
|
|
2.369693434468171E-011
|
|
3.128406160052573E-003 0.000000000000000E+000 0.000000000000000E+000
|
|
9.597202784929395E-004 0.000000000000000E+000 0.000000000000000E+000
|
|
0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
|
|
-5.212027397883863E-004
|
|
-1.628406372945012E-004 1.062606868512562E-009 1.198901472544072E-010
|
|
0.000000000000000E+000 2.405357207970312E-004 7.315920851548402E-009
|
|
-1.224567887190682E-008 -4.997508131617464E-011 -9.271028317532793E-010
|
|
0.000000000000000E+000
|
|
1.588393674526874E-003 4.818308915773041E-005 -2.021935880877855E-004
|
|
0.000000000000000E+000 7.315920851548402E-009 2.603469519787581E-004
|
|
-2.160421292357597E-009 0.000000000000000E+000 0.000000000000000E+000
|
|
6.202132570208651E-012
|
|
-6.801387493485412E-003 -2.022320077693212E-004 -4.817488911250088E-005
|
|
0.000000000000000E+000 -1.224567887190682E-008 -2.160421292357597E-009
|
|
2.603487310821536E-004 0.000000000000000E+000 0.000000000000000E+000
|
|
-1.435299768862318E-011
|
|
4.908655084173179E-011 0.000000000000000E+000 0.000000000000000E+000
|
|
0.000000000000000E+000 -4.997508131617464E-011 0.000000000000000E+000
|
|
0.000000000000000E+000 6.155743849676494E-004 -2.083595350742626E-010
|
|
5.220022935759364E-010
|
|
1.803433554351242E-009 0.000000000000000E+000 0.000000000000000E+000
|
|
0.000000000000000E+000 -9.271028317532793E-010 0.000000000000000E+000
|
|
0.000000000000000E+000 -2.083595350742626E-010 6.155729517978955E-004
|
|
-4.250458262034797E-010
|
|
0.137938265259206 -2.320289373298728E-011 2.369693434468171E-011
|
|
-5.212027397883863E-004 0.000000000000000E+000 6.202132570208651E-012
|
|
-1.435299768862318E-011 5.220022935759364E-010 -4.250458262034797E-010
|
|
1.660702432512113E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 2.769897 GB ] [ VIRT MEM : 5.663986 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30.605033 s ] [ CPU TIME: 740.470743 s ] <<<<< ..
|
|
|
|
* Number of generators 5534
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.006523 1.005211 1.005217 1.011302
|
|
1.000622 1.000000 1.000000 1.002779 1.002779
|
|
1.832631
|
|
|
|
.. >>>>> [ RES MEM : 2.769897 GB ] [ VIRT MEM : 5.663986 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30.613611 s ] [ CPU TIME: 740.685194 s ] <<<<< ..
|
|
|
|
* Number of selectors 5534
|
|
* pt2_n_tasks_max 1
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.006523 1.005211 1.005217 1.011302
|
|
1.000622 1.000000 1.000000 1.002779 1.002779
|
|
1.832631
|
|
* Correlation ratio 0.9997574241675578
|
|
|
|
Summary at N_det = 6326
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
# E -14.54833799 -14.54777637 -14.54773719 -14.41225254 -14.38097277 -14.38081054 -14.38081024 -14.37704181 -14.37704176 -14.33506517
|
|
# Excit. (au) 0.00000000 0.00056162 0.00060079 0.13608545 0.16736522 0.16752745 0.16752774 0.17129617 0.17129623 0.21327281
|
|
# Excit. (eV) 0.00000000 0.01528237 0.01634835 3.70307504 4.55424135 4.55865588 4.55866383 4.66120812 4.66120966 5.80345104
|
|
# PT2 -0.00348296 0.00000000 -0.00405139 0.00000012 -0.00348549 0.00000000 -0.00193249 0.00000000 -0.00122803 0.00000000 -0.00130084 0.00000007 -0.00129130 0.00000007 -0.00335356 0.00000000 -0.00335852 0.00000000 -0.00235073 0.00000000
|
|
# rPT2 -0.00000844 0.00000000 -0.00404857 0.00000012 -0.00348305 0.00000000 -0.00193064 0.00000000 -0.00122774 0.00000000 -0.00130051 0.00000007 -0.00129097 0.00000007 -0.00335149 0.00000000 -0.00335646 0.00000000 -0.00234683 0.00000000
|
|
#
|
|
# E+PT2 -14.55182095 0.00000000 -14.55182776 0.00000012 -14.55122269 0.00000000 -14.41418503 0.00000000 -14.38220080 0.00000000 -14.38211138 0.00000007 -14.38210155 0.00000007 -14.38039537 0.00000000 -14.38040028 0.00000000 -14.33741590 0.00000000
|
|
# E+rPT2 -14.54834643 0.00000000 -14.55182494 0.00000012 -14.55122025 0.00000000 -14.41418318 0.00000000 -14.38220051 0.00000000 -14.38211104 0.00000007 -14.38210121 0.00000007 -14.38039331 0.00000000 -14.38039821 0.00000000 -14.33741200 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 -0.00000681 0.00000012 0.00059826 0.00000000 0.13763592 0.00000000 0.16962015 0.00000000 0.16970957 0.00000007 0.16971940 0.00000007 0.17142558 0.00000000 0.17142067 0.00000000 0.21440505 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 -0.00018536 0.00000325 0.01627956 0.00000000 3.74526551 0.00000000 4.61560116 0.00000000 4.61803444 0.00000197 4.61830204 0.00000192 4.66472947 0.00000000 4.66459590 0.00000000 5.83426080 0.00000000
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
|
|
N_det = 6326
|
|
N_states = 10
|
|
N_sop = 2312
|
|
|
|
* State 1
|
|
< S^2 > = 1.99999995384552
|
|
E = -14.5483379852939
|
|
Variance = 2.536186835317546E-002 +/- 0.000000000000000E+000
|
|
PT norm = 20.2890342471838 +/- 0.000000000000000E+000
|
|
PT2 = -3.482964613780056E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -8.440585412799055E-006 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.5518209499076 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.5483464258793 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 2.00000004854646
|
|
E = -14.5477763687898
|
|
Variance = 2.873758325919826E-002 +/- 1.776696976747156E-006
|
|
PT norm = 2.640860593302274E-002 +/- 1.614087666502693E-007
|
|
PT2 = -4.051392904861927E-003 +/- 1.194830525392743E-007
|
|
rPT2 = -4.048569374008521E-003 +/- 1.193997814043274E-007
|
|
E+PT2 = -14.5518277616946 +/- 1.194830525392743E-007
|
|
E+rPT2 = -14.5518249381638 +/- 1.193997814043274E-007
|
|
|
|
* State 3
|
|
< S^2 > = 1.99999996022552
|
|
E = -14.5477371945893
|
|
Variance = 2.940157213313386E-002 +/- 0.000000000000000E+000
|
|
PT norm = 2.646856496212820E-002 +/- 0.000000000000000E+000
|
|
PT2 = -3.485492878692223E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -3.483052704453067E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.5512226874680 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.5512202472938 +/- 0.000000000000000E+000
|
|
|
|
* State 4
|
|
< S^2 > = 2.00000001511475
|
|
E = -14.4122525397678
|
|
Variance = 1.414838950016499E-002 +/- 0.000000000000000E+000
|
|
PT norm = 3.097935245438386E-002 +/- 0.000000000000000E+000
|
|
PT2 = -1.932493743198822E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -1.930640868007308E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.4141850335110 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.4141831806358 +/- 0.000000000000000E+000
|
|
|
|
* State 5
|
|
< S^2 > = 1.99999996416936
|
|
E = -14.3809727666593
|
|
Variance = 1.045022550468293E-002 +/- 0.000000000000000E+000
|
|
PT norm = 1.550921406122925E-002 +/- 0.000000000000000E+000
|
|
PT2 = -1.228033997445823E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -1.227738682436893E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3822008006567 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3822005053417 +/- 0.000000000000000E+000
|
|
|
|
* State 6
|
|
< S^2 > = 1.99999996295116
|
|
E = -14.3808105355509
|
|
Variance = 1.076096733642125E-002 +/- 1.035171846117500E-006
|
|
PT norm = 1.613527043401375E-002 +/- 1.660328971879716E-007
|
|
PT2 = -1.300843882930841E-003 +/- 7.255366639393345E-008
|
|
rPT2 = -1.300505300339865E-003 +/- 7.253478218447927E-008
|
|
E+PT2 = -14.3821113794338 +/- 7.255366639393345E-008
|
|
E+rPT2 = -14.3821110408512 +/- 7.253478218447927E-008
|
|
|
|
* State 7
|
|
< S^2 > = 2.00000003043838
|
|
E = -14.3808102434836
|
|
Variance = 1.076132849810977E-002 +/- 1.010544238378230E-006
|
|
PT norm = 1.613532556480202E-002 +/- 1.613914091797329E-007
|
|
PT2 = -1.291301649729039E-003 +/- 7.068868618425327E-008
|
|
rPT2 = -1.290965548486620E-003 +/- 7.067028726463871E-008
|
|
E+PT2 = -14.3821015451333 +/- 7.068868618425327E-008
|
|
E+rPT2 = -14.3821012090321 +/- 7.067028726463871E-008
|
|
|
|
* State 8
|
|
< S^2 > = 2.00000003507403
|
|
E = -14.3770418118268
|
|
Variance = 2.596476668432249E-002 +/- 0.000000000000000E+000
|
|
PT norm = 2.481077155123656E-002 +/- 0.000000000000000E+000
|
|
PT2 = -3.353557354418637E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -3.351494260400568E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3803953691812 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3803933060872 +/- 0.000000000000000E+000
|
|
|
|
* State 9
|
|
< S^2 > = 1.99999995783151
|
|
E = -14.3770417551343
|
|
Variance = 2.596475899764604E-002 +/- 0.000000000000000E+000
|
|
PT norm = 2.481074266921278E-002 +/- 0.000000000000000E+000
|
|
PT2 = -3.358522574574001E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -3.356456430781325E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3804002777089 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3803982115651 +/- 0.000000000000000E+000
|
|
|
|
* State 10
|
|
< S^2 > = 2.00000001122285
|
|
E = -14.3350651748622
|
|
Variance = 1.260649680838089E-002 +/- 0.000000000000000E+000
|
|
PT norm = 4.075171692716901E-002 +/- 0.000000000000000E+000
|
|
PT2 = -2.350727231394042E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -2.346829845361159E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3374159020936 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3374120047075 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 5.616165041075760E-004 1.528236945357603E-002
|
|
Delta E = 6.007907045333383E-004 1.634835415946755E-002
|
|
Delta E = 0.136085445526112 3.70307503532013
|
|
Delta E = 0.167365218634577 4.55424134822472
|
|
Delta E = 0.167527449743003 4.55865588326366
|
|
Delta E = 0.167527741810289 4.55866383082242
|
|
Delta E = 0.171296173467038 4.66120811934987
|
|
Delta E = 0.171296230159518 4.66120966203143
|
|
Delta E = 0.213272810431688 5.80345103746315
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = -6.811786973513929E-006 -1.853582371723825E-004
|
|
Delta E = 5.982624396219521E-004 1.627955654014952E-002
|
|
Delta E = 0.137635916396694 3.74526551316034
|
|
Delta E = 0.169620149250912 4.61560115962444
|
|
Delta E = 0.169709570473853 4.61803443599004
|
|
Delta E = 0.169719404774341 4.61830204104130
|
|
Delta E = 0.171425580726400 4.66472947161264
|
|
Delta E = 0.171420672198725 4.66459590371914
|
|
Delta E = 0.214405047814075 5.83426079796739
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = -3.478512284488118E-003 -9.465517749486858E-002
|
|
Delta E = -2.873821414506901E-003 -7.820069438643208E-002
|
|
Delta E = 0.134163245243517 3.65076928100642
|
|
Delta E = 0.166145920537553 4.52106254408260
|
|
Delta E = 0.166235385028076 4.52349699781954
|
|
Delta E = 0.166245216847216 4.52376453534984
|
|
Delta E = 0.167953119792050 4.57023895980659
|
|
Delta E = 0.167948214314149 4.57010547490172
|
|
Delta E = 0.210934421171740 5.73982019980892
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3636428741648
|
|
Vee = 4.31061810847800
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5046867803930
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3956355633602
|
|
Vee = 4.32856234492197
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5192968496485
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3954754757720
|
|
Vee = 4.32861856774825
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5191197134344
|
|
|
|
State 4
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.4924219812300
|
|
Vee = 3.72501440507096
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3551550363912
|
|
|
|
State 5
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3409442061041
|
|
Vee = 3.63885522345190
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3211162159929
|
|
|
|
State 6
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3418279386786
|
|
Vee = 3.63964042628002
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3213769768477
|
|
|
|
State 7
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3418277292025
|
|
Vee = 3.63964043820786
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3213770475111
|
|
|
|
State 8
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9360198414007
|
|
Vee = 4.22291791517402
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3360601143998
|
|
|
|
State 9
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9360190608700
|
|
Vee = 4.22291764070844
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3360596650273
|
|
|
|
State 10
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.5345534556951
|
|
Vee = 3.80166389341470
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3978243874182
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0000 -14.55146535
|
|
-0.0455 -14.54707497
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0066 -14.55173047 -0.00026511 -0.00721406
|
|
-0.0482 -14.55096710 -0.00389213 -0.10591034
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0066 -14.55047065 0.00099471 0.02706738
|
|
-0.0482 -14.55067313 -0.00359816 -0.09791094
|
|
=========== =================== =================== ===================
|
|
|
|
State 4
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0051 -14.41410439 0.13736097 3.73778371
|
|
-0.0424 -14.41370120 0.13337377 3.62928663
|
|
=========== =================== =================== ===================
|
|
|
|
State 5
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0042 -14.38213865 0.16932671 4.60761625
|
|
-0.0413 -14.38180804 0.16526693 4.49714404
|
|
=========== =================== =================== ===================
|
|
|
|
State 6
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0044 -14.38204147 0.16942388 4.61026046
|
|
-0.0418 -14.38172204 0.16535293 4.49948412
|
|
=========== =================== =================== ===================
|
|
|
|
State 7
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0043 -14.38204619 0.16941916 4.61013197
|
|
-0.0418 -14.38169668 0.16537829 4.50017413
|
|
=========== =================== =================== ===================
|
|
|
|
State 8
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0062 -14.38011157 0.17135379 4.66277593
|
|
-0.0515 -14.37971452 0.16736045 4.55411152
|
|
=========== =================== =================== ===================
|
|
|
|
State 9
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0062 -14.38011575 0.17134960 4.66266198
|
|
-0.0515 -14.37971868 0.16735628 4.55399824
|
|
=========== =================== =================== ===================
|
|
|
|
State 10
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0059 -14.33732943 0.21413593 5.82693768
|
|
-0.0414 -14.33689450 0.21018047 5.71930412
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 4791
|
|
* Number of unique beta determinants 87
|
|
|
|
.. >>>>> [ RES MEM : 2.771278 GB ] [ VIRT MEM : 5.663750 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31.161947 s ] [ CPU TIME: 755.928534 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 10
|
|
* Number of states in diagonalization 40
|
|
* Number of determinants 17923
|
|
* Number of threads for diagonalization 28
|
|
* Memory(Gb) 0.2703079879283905
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
0 -14.5465449466 2.000116 0.102E-02 -14.5366623309 2.000464 0.153E-01 -14.4122375957 2.000001 0.937E-03 -14.3770388196 2.000000 0.491E-04 -14.3770361439 2.000000 0.493E-04 -14.3742496722 2.000398 0.624E-01 -14.3717310584 2.000272 0.104E-01 -14.3348551057 2.000027 0.130E-02 -14.2165252455 2.000005 0.291E+01 -14.2161952325 2.000015 0.155E+00
|
|
1 -14.5502969025 2.000011 0.443E-03 -14.5500842792 2.000019 0.686E-03 -14.5259541459 2.000554 0.938E+00 -14.4135151673 2.000000 0.281E-03 -14.3811813603 2.000015 0.261E-02 -14.3804014276 2.000036 0.112E+00 -14.3774461895 2.000000 0.102E-04 -14.3774461392 2.000000 0.970E-05 -14.3364666090 2.000003 0.835E-03 -14.2617506304 2.000010 0.104E+02
|
|
2 -14.5511617454 2.000003 0.727E-04 -14.5510086611 2.000002 0.603E-04 -14.5492679105 2.000044 0.548E-03 -14.4139505287 2.000000 0.111E-03 -14.3818812764 2.000003 0.615E-04 -14.3818015742 2.000005 0.629E-04 -14.3774640864 2.000000 0.142E-05 -14.3774639857 2.000000 0.206E-05 -14.3591655889 2.000033 0.336E-01 -14.3370871842 2.000001 0.475E-03
|
|
3 -14.5514233287 2.000001 0.180E-04 -14.5512815700 2.000001 0.249E-04 -14.5510330563 2.000005 0.112E-03 -14.4142044919 2.000000 0.312E-04 -14.3820873410 2.000001 0.178E-04 -14.3820338712 2.000001 0.295E-04 -14.3801384051 2.000003 0.547E-03 -14.3774651707 2.000000 0.149E-06 -14.3774650837 2.000000 0.677E-06 -14.3373308642 2.000001 0.576E-03
|
|
4 -14.5515063507 2.000000 0.491E-05 -14.5513956872 2.000000 0.774E-05 -14.5513432938 2.000001 0.201E-04 -14.4143022679 2.000000 0.560E-05 -14.3821687476 2.000000 0.502E-05 -14.3821337322 2.000001 0.799E-05 -14.3817463995 2.000000 0.716E-04 -14.3774652638 2.000000 0.448E-08 -14.3774652023 2.000000 0.307E-07 -14.3374055695 2.000000 0.442E-04
|
|
5 -14.5515399171 2.000000 0.192E-05 -14.5514465718 2.000000 0.520E-05 -14.5514403075 2.000000 0.692E-05 -14.4143354977 2.000000 0.226E-05 -14.3822079659 2.000000 0.166E-05 -14.3821844786 2.000000 0.379E-05 -14.3819922936 2.000000 0.273E-04 -14.3774652769 2.000000 0.124E-08 -14.3774652199 2.000000 0.170E-08 -14.3374307925 2.000000 0.744E-05
|
|
6 -14.5515514454 2.000000 0.893E-06 -14.5514828059 2.000000 0.358E-05 -14.5514811174 2.000000 0.298E-05 -14.4143534289 2.000000 0.113E-05 -14.3822202724 2.000000 0.953E-06 -14.3822036846 2.000000 0.208E-05 -14.3820992929 2.000000 0.141E-04 -14.3774652807 2.000000 0.470E-09 -14.3774652239 2.000000 0.459E-09 -14.3374417818 2.000000 0.190E-05
|
|
7 -14.5515572618 2.000000 0.377E-06 -14.5515084245 2.000000 0.187E-05 -14.5514990038 2.000000 0.105E-05 -14.4143602470 2.000000 0.368E-06 -14.3822260712 2.000000 0.444E-06 -14.3822149510 2.000000 0.829E-06 -14.3821624797 2.000000 0.413E-05 -14.3774652824 2.000000 0.163E-09 -14.3774652256 2.000000 0.115E-09 -14.3374466630 2.000000 0.580E-06
|
|
8 -14.5515598870 2.000000 0.117E-06 -14.5515192129 2.000000 0.587E-06 -14.5515048645 2.000000 0.216E-06 -14.4143619784 2.000000 0.921E-07 -14.3822290697 2.000000 0.114E-06 -14.3822191453 2.000000 0.198E-06 -14.3821849651 2.000000 0.172E-05 -14.3774652829 2.000000 0.351E-10 -14.3774652262 2.000000 0.186E-10 -14.3374493391 2.000000 0.411E-06
|
|
9 -14.5515606118 2.000000 0.297E-07 -14.5515221718 2.000000 0.113E-06 -14.5515059962 2.000000 0.422E-07 -14.4143624047 2.000000 0.316E-07 -14.3822298200 2.000000 0.198E-07 -14.3822201553 2.000000 0.399E-07 -14.3821950637 2.000000 0.824E-06 -14.3774652830 2.000000 0.467E-11 -14.3774652262 2.000000 0.287E-11 -14.3374511462 2.000000 0.215E-06
|
|
10 -14.5515608285 2.000000 0.709E-08 -14.5515227182 2.000000 0.204E-07 -14.5515061934 2.000000 0.649E-08 -14.4143625346 2.000000 0.987E-08 -14.3822299738 2.000000 0.500E-08 -14.3822203552 2.000000 0.872E-08 -14.3821987332 2.000000 0.159E-06 -14.3774652830 2.000000 0.109E-11 -14.3774652263 2.000000 0.592E-12 -14.3374521231 2.000000 0.118E-06
|
|
11 -14.5515608806 2.000000 0.139E-08 -14.5515228099 2.000000 0.329E-08 -14.5515062262 2.000000 0.972E-09 -14.4143625729 2.000000 0.233E-08 -14.3822300158 2.000000 0.147E-08 -14.3822203977 2.000000 0.164E-08 -14.3821995008 2.000000 0.224E-07 -14.3774652830 2.000000 0.206E-12 -14.3774652263 2.000000 0.122E-12 -14.3374525661 2.000000 0.344E-07
|
|
12 -14.5515608900 2.000000 0.231E-09 -14.5515228271 2.000000 0.490E-09 -14.5515062317 2.000000 0.236E-09 -14.4143625808 2.000000 0.304E-09 -14.3822300266 2.000000 0.406E-09 -14.3822204060 2.000000 0.363E-09 -14.3821996112 2.000000 0.284E-08 -14.3774652830 2.000000 0.327E-13 -14.3774652263 2.000000 0.181E-13 -14.3374526746 2.000000 0.486E-08
|
|
13 -14.5515608914 2.000000 0.380E-10 -14.5515228297 2.000000 0.623E-10 -14.5515062330 2.000000 0.574E-10 -14.4143625819 2.000000 0.437E-10 -14.3822300296 2.000000 0.115E-09 -14.3822204079 2.000000 0.710E-10 -14.3821996262 2.000000 0.412E-09 -14.3774652830 2.000000 0.449E-14 -14.3774652263 2.000000 0.271E-14 -14.3374526899 2.000000 0.694E-09
|
|
14 -14.5515608916 2.000000 0.625E-11 -14.5515228300 2.000000 0.702E-11 -14.5515062333 2.000000 0.733E-11 -14.4143625821 2.000000 0.684E-11 -14.3822300305 2.000000 0.254E-10 -14.3822204082 2.000000 0.982E-11 -14.3821996283 2.000000 0.610E-10 -14.3774652830 2.000000 0.518E-15 -14.3774652263 2.000000 0.327E-15 -14.3374526923 2.000000 0.122E-09
|
|
1 -14.5515608916 2.000000 0.203E-11 -14.5515228301 2.000000 0.178E-11 -14.5515062333 1.999999 0.146E-11 -14.4143625821 2.000001 0.460E-11 -14.3822300306 2.000000 0.137E-10 -14.3822204082 2.000000 0.416E-11 -14.3821996285 2.000000 0.486E-10 -14.3774652830 2.000000 0.181E-15 -14.3774652263 2.000000 0.983E-16 -14.3374526926 1.999999 0.133E-09
|
|
2 -14.5515608916 2.000000 0.470E-12 -14.5515228301 2.000000 0.512E-12 -14.5515062334 1.999999 0.381E-12 -14.4143625821 2.000001 0.425E-10 -14.3822300307 2.000000 0.930E-10 -14.3822204082 2.000000 0.272E-10 -14.3821996286 2.000000 0.331E-09 -14.3774652830 2.000000 0.106E-14 -14.3774652263 2.000000 0.820E-15 -14.3374526927 1.999999 0.951E-09
|
|
3 -14.5515608916 2.000000 0.189E-12 -14.5515228301 2.000000 0.759E-13 -14.5515062334 1.999999 0.838E-13 -14.4143625821 2.000001 0.348E-11 -14.3822300307 2.000000 0.918E-11 -14.3822204082 2.000000 0.474E-11 -14.3821996286 2.000000 0.258E-10 -14.3774652830 2.000000 0.130E-15 -14.3774652263 2.000000 0.108E-15 -14.3374526927 1.999999 0.163E-09
|
|
4 -14.5515608916 2.000000 0.500E-13 -14.5515228301 2.000000 0.267E-13 -14.5515062334 1.999999 0.404E-13 -14.4143625821 2.000001 0.107E-12 -14.3822300307 2.000000 0.588E-12 -14.3822204082 2.000000 0.831E-13 -14.3821996286 2.000000 0.443E-12 -14.3774652830 2.000000 0.430E-16 -14.3774652263 2.000000 0.323E-16 -14.3374526927 1.999999 0.323E-11
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.090710 GB ] [ VIRT MEM : 6.016945 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 45.692957 s ] [ CPU TIME: 1162.702361 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.962536 GB ] [ VIRT MEM : 5.888031 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 45.694065 s ] [ CPU TIME: 1162.733486 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -14.55156089163963
|
|
* S^2 of state 1 1.999999801773574
|
|
* Energy of state 2 -14.55152283007494
|
|
* S^2 of state 2 2.000000164554172
|
|
* Energy of state 3 -14.55150623335311
|
|
* S^2 of state 3 1.999998912080206
|
|
* Energy of state 4 -14.41436258210437
|
|
* S^2 of state 4 2.000000867254287
|
|
* Energy of state 5 -14.38223003068564
|
|
* S^2 of state 5 1.999999759118520
|
|
* Energy of state 6 -14.38222040822857
|
|
* S^2 of state 6 2.000000156307817
|
|
* Energy of state 7 -14.38219962856645
|
|
* S^2 of state 7 1.999999875859517
|
|
* Energy of state 8 -14.37746528302615
|
|
* S^2 of state 8 1.999999620092722
|
|
* Energy of state 9 -14.37746522625796
|
|
* S^2 of state 9 1.999999727363013
|
|
* Energy of state 10 -14.33745269273098
|
|
* S^2 of state 10 1.999999353229751
|
|
* Saved determinants 17923
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.873951 GB ] [ VIRT MEM : 5.800129 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.199670 s ] [ CPU TIME: 1173.907322 s ] <<<<< ..
|
|
|
|
* Number of generators 16131
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.005372 1.018842 1.018844 1.013488
|
|
1.000000 1.000365 1.000366 1.000766 1.000766
|
|
1.838674
|
|
|
|
.. >>>>> [ RES MEM : 2.871616 GB ] [ VIRT MEM : 5.797791 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.211582 s ] [ CPU TIME: 1174.240729 s ] <<<<< ..
|
|
|
|
* Number of selectors 16131
|
|
* pt2_n_tasks_max 2
|
|
* PT2 Energy denominator -14.55156089163963
|
|
* PT2 Energy denominator -14.55152283007494
|
|
* PT2 Energy denominator -14.55150623335311
|
|
* PT2 Energy denominator -14.41436258210437
|
|
* PT2 Energy denominator -14.38223003068564
|
|
* PT2 Energy denominator -14.38222040822857
|
|
* PT2 Energy denominator -14.38219962856645
|
|
* PT2 Energy denominator -14.37746528302615
|
|
* PT2 Energy denominator -14.37746522625796
|
|
* PT2 Energy denominator -14.33745269273098
|
|
|
|
.. >>>>> [ RES MEM : 2.896992 GB ] [ VIRT MEM : 5.823093 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.247143 s ] [ CPU TIME: 1175.235790 s ] <<<<< ..
|
|
|
|
* Number of generators 3323
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 2.893410 GB ] [ VIRT MEM : 5.819359 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 46.267107 s ] [ CPU TIME: 1175.779455 s ] <<<<< ..
|
|
|
|
* Number of selectors 3323
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 3323
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.1426605962589383
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.551803 0.250E-04 0.002641 0.439E-03 0.000029 0.145E-05 2.0204
|
|
3229 -14.551822 0.00 0.003012 0.00 0.000030 0.00 2.9753
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.034695 GB ] [ VIRT MEM : 6.007072 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49.324190 s ] [ CPU TIME: 1243.341234 s ] <<<<< ..
|
|
|
|
* Number of generators 5826
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.034695 GB ] [ VIRT MEM : 6.007072 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 49.339387 s ] [ CPU TIME: 1243.715124 s ] <<<<< ..
|
|
|
|
* Number of selectors 5826
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 5826
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.1450967826694250
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.551829 0.128E-04 0.003603 0.226E-03 0.000032 0.822E-06 2.9811
|
|
3975 -14.551825 0.872E-07 0.003543 0.137E-05 0.000032 0.622E-08 3.9847
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.034622 GB ] [ VIRT MEM : 5.990746 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53.486796 s ] [ CPU TIME: 1340.032611 s ] <<<<< ..
|
|
|
|
* Number of generators 5737
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.034622 GB ] [ VIRT MEM : 5.990746 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 53.505962 s ] [ CPU TIME: 1340.562996 s ] <<<<< ..
|
|
|
|
* Number of selectors 5737
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 5737
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.1450101583823562
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.551835 0.109E-04 0.003846 0.188E-03 0.000035 0.713E-06 2.9004
|
|
3570 -14.551826 0.938E-07 0.003717 0.145E-05 0.000034 0.672E-08 3.9019
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.054005 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.557654 s ] [ CPU TIME: 1438.830348 s ] <<<<< ..
|
|
|
|
* Number of generators 2999
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.054005 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.576108 s ] [ CPU TIME: 1439.322888 s ] <<<<< ..
|
|
|
|
* Number of selectors 2999
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 2999
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.1423452449217439
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.414637 0.651E-05 0.003269 0.129E-03 0.000031 0.394E-06 1.5710
|
|
2931 -14.414642 0.00 0.003397 0.00 0.000031 0.00 2.2587
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.056015 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 59.929663 s ] [ CPU TIME: 1492.293702 s ] <<<<< ..
|
|
|
|
* Number of generators 3275
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.056015 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 59.958631 s ] [ CPU TIME: 1493.103949 s ] <<<<< ..
|
|
|
|
* Number of selectors 3275
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 3275
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.1426138775423169
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.382390 0.154E-04 0.002155 0.255E-03 0.000014 0.104E-05 2.0611
|
|
3192 -14.382386 0.00 0.002115 0.00 0.000014 0.00 2.8439
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.063530 GB ] [ VIRT MEM : 5.993282 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 62.898987 s ] [ CPU TIME: 1562.372273 s ] <<<<< ..
|
|
|
|
* Number of generators 5588
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.063530 GB ] [ VIRT MEM : 5.993282 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 62.918674 s ] [ CPU TIME: 1562.838820 s ] <<<<< ..
|
|
|
|
* Number of selectors 5588
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 5588
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.1448651356995106
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.382376 0.163E-04 0.002098 0.300E-03 0.000014 0.905E-06 2.9313
|
|
4548 -14.382385 0.674E-07 0.002202 0.102E-05 0.000015 0.467E-08 3.9314
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.064281 GB ] [ VIRT MEM : 5.993282 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 66.969080 s ] [ CPU TIME: 1656.655719 s ] <<<<< ..
|
|
|
|
* Number of generators 5391
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.064281 GB ] [ VIRT MEM : 5.993282 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 66.996079 s ] [ CPU TIME: 1657.305722 s ] <<<<< ..
|
|
|
|
* Number of selectors 5391
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 5391
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.1446733943000436
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.382378 0.164E-04 0.002383 0.302E-03 0.000017 0.909E-06 2.7562
|
|
3820 -14.382387 0.745E-07 0.002494 0.111E-05 0.000018 0.523E-08 3.7564
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.057598 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 70.884609 s ] [ CPU TIME: 1750.109372 s ] <<<<< ..
|
|
|
|
* Number of generators 2240
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.057598 GB ] [ VIRT MEM : 5.986515 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 70.909742 s ] [ CPU TIME: 1750.813046 s ] <<<<< ..
|
|
|
|
* Number of selectors 2240
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 2240
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.1416065052151680
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.380363 0.231E-04 0.020729 0.299E-03 0.000574 0.191E-05 1.1501
|
|
2168 -14.380362 0.00 0.020764 0.00 0.000574 0.00 2.0059
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.070881 GB ] [ VIRT MEM : 6.003433 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 72.998935 s ] [ CPU TIME: 1801.295305 s ] <<<<< ..
|
|
|
|
* Number of generators 2240
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.070881 GB ] [ VIRT MEM : 6.003433 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 73.017805 s ] [ CPU TIME: 1801.758669 s ] <<<<< ..
|
|
|
|
* Number of selectors 2240
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 2240
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.1416065052151680
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.380368 0.231E-04 0.020729 0.299E-03 0.000574 0.191E-05 1.2073
|
|
2168 -14.380367 0.00 0.020764 0.00 0.000574 0.00 2.0875
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.076164 GB ] [ VIRT MEM : 6.006817 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75.174812 s ] [ CPU TIME: 1854.277625 s ] <<<<< ..
|
|
|
|
* Number of generators 3501
|
|
* Number of comb teeth 4
|
|
|
|
.. >>>>> [ RES MEM : 3.076164 GB ] [ VIRT MEM : 6.006817 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75.192783 s ] [ CPU TIME: 1854.757155 s ] <<<<< ..
|
|
|
|
* Number of selectors 3501
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 3501
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.1428338746353984
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.337822 0.342E-04 0.004467 0.578E-03 0.000390 0.208E-05 1.5710
|
|
3334 -14.337826 0.00 0.004513 0.00 0.000390 0.00 2.3698
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
2.983859515822300E-005 2.936121237038814E-007 -1.536912039174862E-007
|
|
-2.733358258455200E-006 -2.538806476837316E-006 -6.683229485972580E-009
|
|
-2.040066505338995E-008 7.991818090823783E-011 8.191490298112577E-007
|
|
-4.462871597659683E-006
|
|
2.936121237038814E-007 3.199837072901362E-005 3.149186679926003E-009
|
|
1.667119701694640E-009 3.822007316598433E-010 4.692787342636665E-006
|
|
-4.131461594347238E-007 -2.260701556535243E-012 1.030261669864852E-013
|
|
1.822945234332936E-009
|
|
-1.536912039174862E-007 3.149186679926003E-009 3.440067838164157E-005
|
|
-4.097717568625755E-010 -1.800416554449302E-009 6.406429109297339E-007
|
|
4.996457095077131E-006 -3.257569570872196E-013 -2.181823828832420E-013
|
|
1.072477727407812E-010
|
|
-2.733358258455200E-006 1.667119701694640E-009 -4.097717568625755E-010
|
|
3.084205466098907E-005 6.943250621647785E-014 -3.180833457799457E-010
|
|
-7.462247050320289E-011 -3.138693083550671E-010 -8.066290919190781E-012
|
|
1.731527274259467E-005
|
|
-2.538806476837316E-006 3.822007316598433E-010 -1.800416554449302E-009
|
|
6.943250621647785E-014 1.402121811129425E-005 -1.400222402922142E-009
|
|
-8.642902660873868E-011 -3.168238209392180E-010 1.349825293504052E-009
|
|
3.687038611712617E-009
|
|
-6.683229485972580E-009 4.692787342636665E-006 6.406429109297339E-007
|
|
-3.180833457799457E-010 -1.400222402922142E-009 1.499224471874054E-005
|
|
2.261653722354642E-008 1.155823380453508E-012 7.395443156925294E-014
|
|
-1.752145507416264E-009
|
|
-2.040066505338995E-008 -4.131461594347238E-007 4.996457095077131E-006
|
|
-7.462247050320289E-011 -8.642902660873868E-011 2.261653722354642E-008
|
|
1.753727339068479E-005 2.316102820086449E-013 -7.590416651526890E-014
|
|
-1.282555167067730E-009
|
|
7.991818090823783E-011 -2.260701556535243E-012 -3.257569570872196E-013
|
|
-3.138693083550671E-010 -3.168238209392180E-010 1.155823380453508E-012
|
|
2.316102820086449E-013 5.740941311140338E-004 -4.124489249624876E-010
|
|
2.006889002357685E-010
|
|
8.191490298112577E-007 1.030261669864852E-013 -2.181823828832420E-013
|
|
-8.066290919190781E-012 1.349825293504052E-009 7.395443156925294E-014
|
|
-7.590416651526890E-014 -4.124489249624876E-010 5.740926688295094E-004
|
|
2.515224250162117E-012
|
|
-4.462871597659683E-006 1.822945234332936E-009 1.072477727407812E-010
|
|
1.731527274259467E-005 3.687038611712617E-009 -1.752145507416264E-009
|
|
-1.282555167067730E-009 2.006889002357685E-010 2.515224250162117E-012
|
|
3.901534930424861E-004
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 3.076660 GB ] [ VIRT MEM : 6.006817 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 77.660397 s ] [ CPU TIME: 1909.238364 s ] <<<<< ..
|
|
|
|
* Number of generators 16131
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.005372 1.018842 1.018844 1.013488
|
|
1.000000 1.000365 1.000366 1.000766 1.000766
|
|
1.838674
|
|
|
|
.. >>>>> [ RES MEM : 3.076660 GB ] [ VIRT MEM : 6.006817 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 77.664891 s ] [ CPU TIME: 1909.359657 s ] <<<<< ..
|
|
|
|
* Number of selectors 16131
|
|
* pt2_n_tasks_max 2
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.005372 1.018842 1.018844 1.013488
|
|
1.000000 1.000365 1.000366 1.000766 1.000766
|
|
1.838674
|
|
* Correlation ratio 0.9931655524723604
|
|
|
|
Summary at N_det = 17923
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
# E -14.55156089 -14.55152283 -14.55150623 -14.41436258 -14.38223003 -14.38222041 -14.38219963 -14.37746528 -14.37746523 -14.33745269
|
|
# Excit. (au) 0.00000000 0.00003806 0.00005466 0.13719831 0.16933086 0.16934048 0.16936126 0.17409561 0.17409567 0.21410820
|
|
# Excit. (eV) 0.00000000 0.00103571 0.00148733 3.73335762 4.60772922 4.60799106 4.60855651 4.73738466 4.73738620 5.82618312
|
|
# PT2 -0.00026157 0.00000000 -0.00030214 0.00000009 -0.00032013 0.00000009 -0.00027902 0.00000000 -0.00015625 0.00000000 -0.00016415 0.00000007 -0.00018770 0.00000007 -0.00289669 0.00000000 -0.00290167 0.00000000 -0.00037300 0.00000000
|
|
# rPT2 -0.00026157 0.00000000 -0.00030213 0.00000009 -0.00032012 0.00000009 -0.00027902 0.00000000 -0.00015625 0.00000000 -0.00016415 0.00000007 -0.00018770 0.00000007 -0.00289503 0.00000000 -0.00290000 0.00000000 -0.00037286 0.00000000
|
|
#
|
|
# E+PT2 -14.55182247 0.00000000 -14.55182497 0.00000009 -14.55182637 0.00000009 -14.41464161 0.00000000 -14.38238628 0.00000000 -14.38238456 0.00000007 -14.38238733 0.00000007 -14.38036198 0.00000000 -14.38036689 0.00000000 -14.33782570 0.00000000
|
|
# E+rPT2 -14.55182246 0.00000000 -14.55182496 0.00000009 -14.55182635 0.00000009 -14.41464160 0.00000000 -14.38238628 0.00000000 -14.38238456 0.00000007 -14.38238733 0.00000007 -14.38036031 0.00000000 -14.38036523 0.00000000 -14.33782555 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 -0.00000250 0.00000009 -0.00000390 0.00000009 0.13718086 0.00000000 0.16943618 0.00000000 0.16943790 0.00000007 0.16943513 0.00000007 0.17146049 0.00000000 0.17145557 0.00000000 0.21399677 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 -0.00006804 0.00000235 -0.00010614 0.00000253 3.73288277 0.00000000 4.61059518 0.00000000 4.61064199 0.00000182 4.61056659 0.00000201 4.66567940 0.00000000 4.66554558 0.00000000 5.82315100 0.00000000
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
|
|
N_det = 17923
|
|
N_states = 10
|
|
N_sop = 6286
|
|
|
|
* State 1
|
|
< S^2 > = 1.99999980177357
|
|
E = -14.5515608916396
|
|
Variance = 3.012461576466151E-003 +/- 0.000000000000000E+000
|
|
PT norm = 5.462471524705918E-003 +/- 0.000000000000000E+000
|
|
PT2 = -2.615736509432587E-004 +/- 0.000000000000000E+000
|
|
rPT2 = -2.615658461858671E-004 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.5518224652906 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.5518224574858 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 2.00000016455417
|
|
E = -14.5515228300749
|
|
Variance = 3.543493469855715E-003 +/- 1.353942266960749E-006
|
|
PT norm = 5.656710239088938E-003 +/- 5.442338497657204E-007
|
|
PT2 = -3.021355640695749E-004 +/- 8.628874134969042E-008
|
|
rPT2 = -3.021258965331308E-004 +/- 8.628598033890281E-008
|
|
E+PT2 = -14.5518249656390 +/- 8.628874134969042E-008
|
|
E+rPT2 = -14.5518249559715 +/- 8.628598033890281E-008
|
|
|
|
* State 3
|
|
< S^2 > = 1.99999891208021
|
|
E = -14.5515062333531
|
|
Variance = 3.716820619159092E-003 +/- 1.439929696708173E-006
|
|
PT norm = 5.865209150715904E-003 +/- 5.676329784688592E-007
|
|
PT2 = -3.201325111369652E-004 +/- 9.299978083047660E-008
|
|
rPT2 = -3.201214987402439E-004 +/- 9.299658168497946E-008
|
|
E+PT2 = -14.5518263658642 +/- 9.299978083047660E-008
|
|
E+rPT2 = -14.5518263548518 +/- 9.299658168497946E-008
|
|
|
|
* State 4
|
|
< S^2 > = 2.00000086725429
|
|
E = -14.4143625821044
|
|
Variance = 3.396880798144991E-003 +/- 0.000000000000000E+000
|
|
PT norm = 5.553562339704946E-003 +/- 0.000000000000000E+000
|
|
PT2 = -2.790240579926898E-004 +/- 0.000000000000000E+000
|
|
rPT2 = -2.790154525828499E-004 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.4146416061624 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.4146415975570 +/- 0.000000000000000E+000
|
|
|
|
* State 5
|
|
< S^2 > = 1.99999975911852
|
|
E = -14.3822300306856
|
|
Variance = 2.114828647538371E-003 +/- 0.000000000000000E+000
|
|
PT norm = 3.744491702660622E-003 +/- 0.000000000000000E+000
|
|
PT2 = -1.562515137011802E-004 +/- 0.000000000000000E+000
|
|
rPT2 = -1.562493228953441E-004 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3823862821993 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3823862800085 +/- 0.000000000000000E+000
|
|
|
|
* State 6
|
|
< S^2 > = 2.00000015630782
|
|
E = -14.3822204082286
|
|
Variance = 2.202486675650706E-003 +/- 1.017456240106435E-006
|
|
PT norm = 3.871982014258401E-003 +/- 5.997781731177597E-007
|
|
PT2 = -1.641536858449001E-004 +/- 6.700780786292853E-008
|
|
rPT2 = -1.641512248495663E-004 +/- 6.700680328053592E-008
|
|
E+PT2 = -14.3823845619144 +/- 6.700780786292853E-008
|
|
E+rPT2 = -14.3823845594534 +/- 6.700680328053592E-008
|
|
|
|
* State 7
|
|
< S^2 > = 1.99999987585952
|
|
E = -14.3821996285664
|
|
Variance = 2.493795464286288E-003 +/- 1.108936702207071E-006
|
|
PT norm = 4.187752785287688E-003 +/- 6.200104017257313E-007
|
|
PT2 = -1.877045682106435E-004 +/- 7.403391788402394E-008
|
|
rPT2 = -1.877012764420428E-004 +/- 7.403261955373500E-008
|
|
E+PT2 = -14.3823873331347 +/- 7.403391788402394E-008
|
|
E+rPT2 = -14.3823873298429 +/- 7.403261955373500E-008
|
|
|
|
* State 8
|
|
< S^2 > = 1.99999962009272
|
|
E = -14.3774652830261
|
|
Variance = 2.076368371220968E-002 +/- 0.000000000000000E+000
|
|
PT norm = 2.396026149928322E-002 +/- 0.000000000000000E+000
|
|
PT2 = -2.896692450813813E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -2.895030430834074E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3803619754770 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3803603134570 +/- 0.000000000000000E+000
|
|
|
|
* State 9
|
|
< S^2 > = 1.99999972736301
|
|
E = -14.3774652262580
|
|
Variance = 2.076367002820937E-002 +/- 0.000000000000000E+000
|
|
PT norm = 2.396023098447737E-002 +/- 0.000000000000000E+000
|
|
PT2 = -2.901666765165240E-003 +/- 0.000000000000000E+000
|
|
rPT2 = -2.900001895337535E-003 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3803668930231 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3803652281533 +/- 0.000000000000000E+000
|
|
|
|
* State 10
|
|
< S^2 > = 1.99999935322975
|
|
E = -14.3374526927310
|
|
Variance = 4.513112992680185E-003 +/- 0.000000000000000E+000
|
|
PT norm = 1.975230348699832E-002 +/- 0.000000000000000E+000
|
|
PT2 = -3.730023044092581E-004 +/- 0.000000000000000E+000
|
|
rPT2 = -3.728568330134532E-004 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3378256950354 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3378255495640 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 3.806156469821076E-005 1.035708333791819E-003
|
|
Delta E = 5.465828652440052E-005 1.487328314349723E-003
|
|
Delta E = 0.137198309535259 3.73335761928089
|
|
Delta E = 0.169330860953997 4.60772922103337
|
|
Delta E = 0.169340483411061 4.60799106152921
|
|
Delta E = 0.169361263073187 4.60855650515739
|
|
Delta E = 0.174095608613486 4.73738465949149
|
|
Delta E = 0.174095665381678 4.73738620423328
|
|
Delta E = 0.214108198908649 5.82618312465932
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = -2.500348427661404E-006 -6.803797280656527E-005
|
|
Delta E = -3.900573668861858E-006 -1.061400572320420E-004
|
|
Delta E = 0.137180859128210 3.73288276933313
|
|
Delta E = 0.169436183091239 4.61059518348499
|
|
Delta E = 0.169437903376159 4.61064199484029
|
|
Delta E = 0.169435132155920 4.61056658606717
|
|
Delta E = 0.171460489813616 4.66567939663126
|
|
Delta E = 0.171455572267457 4.66554558333221
|
|
Delta E = 0.213996770255184 5.82315099537266
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = -2.498485648946272E-006 -6.798728399609281E-005
|
|
Delta E = -3.897366029869602E-006 -1.060527728951416E-004
|
|
Delta E = 0.137180859928862 3.73288279111999
|
|
Delta E = 0.169436177477287 4.61059503072152
|
|
Delta E = 0.169437898032397 4.61064184942905
|
|
Delta E = 0.169435127642931 4.61056646326243
|
|
Delta E = 0.171462144028838 4.66572441013779
|
|
Delta E = 0.171457229332527 4.66559067438709
|
|
Delta E = 0.213996907921822 5.82315474147415
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3762415636070
|
|
Vee = 4.31420697245076
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5104736995166
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3766459228592
|
|
Vee = 4.31441931680243
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5107037759819
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3766456014588
|
|
Vee = 4.31443399855501
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5107053695507
|
|
|
|
State 4
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.5299715254090
|
|
Vee = 3.74079099213393
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3748179511707
|
|
|
|
State 5
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3707314152096
|
|
Vee = 3.65116965572478
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3373317287992
|
|
|
|
State 6
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3705221041176
|
|
Vee = 3.65102745632686
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3372742395622
|
|
|
|
State 7
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3705516950870
|
|
Vee = 3.65106795606417
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3372841104563
|
|
|
|
State 8
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9349477445749
|
|
Vee = 4.22114997380770
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3363324877410
|
|
|
|
State 9
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9349472844431
|
|
Vee = 4.22114975347483
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3363323047103
|
|
|
|
State 10
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.5698205148363
|
|
Vee = 3.81255984355338
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.4198079785519
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0000 -14.54823052
|
|
-0.0000 -14.54687338
|
|
-0.0455 -14.54863167
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0040 -14.55182496 -0.00359444 -0.09780977
|
|
-0.0066 -14.55181296 -0.00493958 -0.13441282
|
|
-0.0482 -14.55128339 -0.00265172 -0.07215704
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0035 -14.55188770 -0.00365718 -0.09951707
|
|
-0.0066 -14.55161303 -0.00473965 -0.12897244
|
|
-0.0482 -14.55109889 -0.00246722 -0.06713654
|
|
=========== =================== =================== ===================
|
|
|
|
State 4
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0019 -14.41471904 0.13351148 3.63303374
|
|
-0.0051 -14.41451110 0.13236228 3.60176254
|
|
-0.0424 -14.41403690 0.13459476 3.66251153
|
|
=========== =================== =================== ===================
|
|
|
|
State 5
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0012 -14.38241337 0.16581715 4.51211611
|
|
-0.0042 -14.38230511 0.16456827 4.47813238
|
|
-0.0413 -14.38200934 0.16662233 4.53402628
|
|
=========== =================== =================== ===================
|
|
|
|
State 6
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0013 -14.38242407 0.16580645 4.51182495
|
|
-0.0044 -14.38227547 0.16459791 4.47893890
|
|
-0.0418 -14.38195464 0.16667702 4.53551462
|
|
=========== =================== =================== ===================
|
|
|
|
State 7
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0013 -14.38243601 0.16579451 4.51150011
|
|
-0.0043 -14.38227960 0.16459378 4.47882657
|
|
-0.0418 -14.38193794 0.16669373 4.53596910
|
|
=========== =================== =================== ===================
|
|
|
|
State 8
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0034 -14.38015106 0.16807945 4.57367662
|
|
-0.0062 -14.38011770 0.16675568 4.53765504
|
|
-0.0515 -14.37977438 0.16885729 4.59484268
|
|
=========== =================== =================== ===================
|
|
|
|
State 9
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0034 -14.38015567 0.16807484 4.57355119
|
|
-0.0062 -14.38012195 0.16675143 4.53753943
|
|
-0.0515 -14.37977851 0.16885316 4.59473021
|
|
=========== =================== =================== ===================
|
|
|
|
State 10
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0023 -14.33790366 0.21032685 5.72328743
|
|
-0.0059 -14.33771062 0.20916276 5.69161079
|
|
-0.0414 -14.33723221 0.21139946 5.75247454
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 9681
|
|
* Number of unique beta determinants 93
|
|
|
|
.. >>>>> [ RES MEM : 3.013660 GB ] [ VIRT MEM : 5.939137 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 79.973479 s ] [ CPU TIME: 1973.143565 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 10
|
|
* Number of states in diagonalization 40
|
|
* Number of determinants 43050
|
|
* Number of threads for diagonalization 28
|
|
* Memory(Gb) 0.6278931275010109
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
0 -14.5466799165 2.000179 0.127E-02 -14.5449732878 2.000243 0.363E-02 -14.5441248031 2.000436 0.154E-02 -14.4087956124 2.000377 0.212E-01 -14.3774150557 2.000000 0.116E-02 -14.3773154669 2.000000 0.677E-03 -14.3708963358 2.001257 0.665E-01 -14.3323432050 2.000216 0.107E+00 -14.2169100374 2.000010 0.580E+00 -14.2162892946 2.000019 0.645E+00
|
|
1 -14.5513802036 2.000013 0.401E-03 -14.5511034025 2.000021 0.199E-03 -14.5509544600 2.000033 0.914E-03 -14.4136035993 2.000036 0.258E-02 -14.3810862014 2.000020 0.149E-01 -14.3796312408 2.000000 0.110E-02 -14.3796170998 2.000000 0.694E-03 -14.3363542626 2.000021 0.129E+00 -14.3300359696 2.000023 0.374E+01 -14.3180575383 2.000020 0.911E+01
|
|
2 -14.5516879825 2.000002 0.289E-04 -14.5516419537 2.000002 0.253E-04 -14.5516095955 2.000006 0.449E-04 -14.4144178949 2.000007 0.423E-03 -14.3822094887 2.000003 0.531E-04 -14.3799949625 2.000000 0.427E-04 -14.3799834782 2.000000 0.126E-03 -14.3755298973 2.000005 0.129E+00 -14.3714135087 2.000022 0.607E-01 -14.3375571062 2.000003 0.483E-03
|
|
3 -14.5517318291 2.000000 0.181E-05 -14.5517170499 2.000000 0.567E-05 -14.5517103340 2.000000 0.664E-05 -14.4145356890 2.000000 0.145E-03 -14.3823164998 2.000000 0.615E-05 -14.3807284600 2.000001 0.926E-02 -14.3804440917 2.000002 0.173E-01 -14.3800961596 2.000000 0.276E-04 -14.3800893826 2.000000 0.321E-04 -14.3377126259 2.000000 0.233E-03
|
|
4 -14.5517375866 2.000000 0.336E-06 -14.5517339612 2.000000 0.134E-05 -14.5517260059 2.000000 0.183E-05 -14.4145605948 2.000000 0.673E-05 -14.3823307083 2.000000 0.155E-05 -14.3819441094 2.000000 0.150E-03 -14.3818969657 2.000000 0.313E-03 -14.3801325836 2.000000 0.815E-05 -14.3801285001 2.000000 0.974E-05 -14.3451768600 2.000000 0.265E-03
|
|
5 -14.5517390464 2.000000 0.101E-06 -14.5517383283 2.000000 0.346E-06 -14.5517337112 2.000000 0.134E-05 -14.4145700531 2.000000 0.137E-05 -14.3823349163 2.000000 0.773E-06 -14.3821587354 2.000000 0.324E-04 -14.3821415230 2.000000 0.475E-04 -14.3801491018 2.000000 0.185E-05 -14.3801471719 2.000000 0.212E-05 -14.3455447155 2.000000 0.636E-04
|
|
6 -14.5517395951 2.000000 0.665E-07 -14.5517393391 2.000000 0.598E-07 -14.5517383893 2.000000 0.501E-06 -14.4145733933 2.000000 0.396E-06 -14.3823372772 2.000000 0.242E-06 -14.3822472773 2.000000 0.135E-04 -14.3822382068 2.000000 0.149E-04 -14.3801564488 2.000000 0.824E-06 -14.3801559150 2.000000 0.800E-06 -14.3456209613 2.000000 0.120E-04
|
|
7 -14.5517409316 2.000000 0.259E-06 -14.5517398765 2.000000 0.267E-07 -14.5517395810 2.000000 0.151E-07 -14.4145747233 2.000000 0.113E-06 -14.3823383461 2.000000 0.786E-07 -14.3823028283 2.000000 0.439E-05 -14.3822967672 2.000000 0.515E-05 -14.3801596741 2.000000 0.591E-06 -14.3801595966 2.000000 0.442E-06 -14.3456474477 2.000000 0.317E-05
|
|
8 -14.5517420899 2.000000 0.108E-06 -14.5517399820 2.000000 0.666E-08 -14.5517396584 2.000000 0.628E-08 -14.4145751317 2.000000 0.350E-07 -14.3823387478 2.000000 0.371E-07 -14.3823215414 2.000000 0.197E-05 -14.3823185611 2.000000 0.214E-05 -14.3801612974 2.000000 0.184E-06 -14.3801612802 2.000000 0.202E-06 -14.3456547499 2.000000 0.876E-06
|
|
9 -14.5517425923 2.000000 0.413E-07 -14.5517400193 2.000000 0.318E-08 -14.5517396914 2.000000 0.240E-08 -14.4145752713 2.000000 0.132E-07 -14.3823389658 2.000000 0.186E-07 -14.3823304512 2.000000 0.929E-06 -14.3823283742 2.000000 0.891E-06 -14.3801620091 2.000000 0.653E-07 -14.3801619486 2.000000 0.587E-07 -14.3456572420 2.000000 0.278E-06
|
|
10 -14.5517427590 2.000000 0.125E-07 -14.5517400363 2.000000 0.120E-08 -14.5517397045 2.000000 0.730E-09 -14.4145753267 2.000000 0.645E-08 -14.3823390644 2.000000 0.914E-08 -14.3823366569 2.000000 0.446E-06 -14.3823342225 2.000000 0.465E-06 -14.3801622128 2.000000 0.194E-07 -14.3801621286 2.000000 0.165E-07 -14.3456578233 2.000000 0.492E-07
|
|
11 -14.5517428106 2.000000 0.304E-08 -14.5517400422 2.000000 0.393E-09 -14.5517397085 2.000000 0.226E-09 -14.4145753525 2.000000 0.194E-08 -14.3823391057 2.000000 0.701E-08 -14.3823390452 2.000000 0.172E-06 -14.3823363811 2.000000 0.196E-06 -14.3801622784 2.000000 0.634E-08 -14.3801621927 2.000000 0.476E-08 -14.3456579479 2.000000 0.958E-08
|
|
12 -14.5517428236 2.000000 0.744E-09 -14.5517400439 2.000000 0.105E-09 -14.5517397099 2.000000 0.791E-10 -14.4145753595 2.000000 0.558E-09 -14.3823397381 2.000000 0.370E-07 -14.3823391162 2.000000 0.847E-09 -14.3823371771 2.000000 0.462E-07 -14.3801623001 2.000000 0.159E-08 -14.3801622106 2.000000 0.128E-08 -14.3456579767 2.000000 0.298E-08
|
|
13 -14.5517428270 2.000000 0.181E-09 -14.5517400444 2.000000 0.354E-10 -14.5517397104 2.000000 0.343E-10 -14.4145753619 2.000000 0.160E-09 -14.3823399114 2.000000 0.855E-08 -14.3823391201 2.000000 0.237E-09 -14.3823373865 2.000000 0.126E-07 -14.3801623059 2.000000 0.289E-09 -14.3801622154 2.000000 0.299E-09 -14.3456579863 2.000000 0.686E-09
|
|
14 -14.5517428280 2.000000 0.593E-10 -14.5517400447 2.000000 0.160E-10 -14.5517397106 2.000000 0.126E-10 -14.4145753628 2.000000 0.695E-10 -14.3823399574 2.000000 0.329E-08 -14.3823391215 2.000000 0.970E-10 -14.3823374448 2.000000 0.393E-08 -14.3801623070 2.000000 0.721E-10 -14.3801622165 2.000000 0.830E-10 -14.3456579889 2.000000 0.173E-09
|
|
1 -14.5517428282 2.000001 0.202E-10 -14.5517400268 2.000001 0.563E-11 -14.5517397286 2.000000 0.503E-11 -14.4145753630 2.000000 0.364E-10 -14.3823399699 2.000000 0.184E-08 -14.3823391219 2.000001 0.471E-10 -14.3823374591 1.999999 0.278E-08 -14.3801622981 2.000000 0.297E-10 -14.3801622259 2.000000 0.432E-10 -14.3456579893 2.000000 0.173E-09
|
|
2 -14.5517428283 2.000001 0.120E-10 -14.5517400268 2.000001 0.639E-11 -14.5517397287 2.000000 0.667E-11 -14.4145753632 2.000000 0.194E-09 -14.3823399788 2.000000 0.537E-08 -14.3823391221 2.000001 0.553E-10 -14.3823374670 1.999999 0.240E-07 -14.3801622982 2.000000 0.204E-10 -14.3801622260 2.000000 0.279E-09 -14.3456579896 2.000000 0.157E-08
|
|
3 -14.5517428284 2.000001 0.699E-11 -14.5517400268 2.000001 0.281E-11 -14.5517397287 2.000000 0.318E-11 -14.4145753633 2.000000 0.140E-09 -14.3823399833 2.000000 0.638E-08 -14.3823391222 2.000001 0.375E-10 -14.3823374703 1.999999 0.179E-07 -14.3801622983 2.000000 0.307E-10 -14.3801622260 2.000000 0.332E-09 -14.3456579897 2.000000 0.645E-09
|
|
4 -14.5517428284 2.000001 0.301E-11 -14.5517400269 2.000001 0.356E-11 -14.5517397287 2.000000 0.383E-11 -14.4145753634 2.000000 0.221E-10 -14.3823399850 2.000000 0.236E-08 -14.3823391222 2.000001 0.882E-11 -14.3823374718 1.999999 0.111E-08 -14.3801622983 2.000000 0.130E-10 -14.3801622260 2.000000 0.647E-10 -14.3456579898 2.000000 0.797E-10
|
|
5 -14.5517428284 2.000001 0.910E-12 -14.5517400269 2.000001 0.321E-11 -14.5517397287 2.000000 0.329E-11 -14.4145753634 2.000000 0.266E-11 -14.3823399856 2.000000 0.175E-09 -14.3823391223 2.000001 0.289E-11 -14.3823374726 1.999999 0.308E-09 -14.3801622983 2.000000 0.121E-11 -14.3801622260 2.000000 0.276E-11 -14.3456579898 2.000000 0.428E-11
|
|
6 -14.5517428284 2.000001 0.339E-12 -14.5517400269 2.000001 0.303E-11 -14.5517397287 2.000000 0.301E-11 -14.4145753634 2.000000 0.710E-12 -14.3823399859 2.000000 0.330E-10 -14.3823391223 2.000001 0.114E-11 -14.3823374730 1.999999 0.627E-10 -14.3801622983 2.000000 0.499E-12 -14.3801622260 2.000000 0.737E-12 -14.3456579898 2.000000 0.149E-11
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.539268 GB ] [ VIRT MEM : 6.352325 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 143.742956 s ] [ CPU TIME: 3725.175426 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.002728 GB ] [ VIRT MEM : 5.814220 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 143.745738 s ] [ CPU TIME: 3725.253406 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -14.55174282841862
|
|
* S^2 of state 1 2.000000764110755
|
|
* Energy of state 2 -14.55174002685859
|
|
* S^2 of state 2 2.000000501839056
|
|
* Energy of state 3 -14.55173972868941
|
|
* S^2 of state 3 2.000000376353201
|
|
* Energy of state 4 -14.41457536338035
|
|
* S^2 of state 4 2.000000123808766
|
|
* Energy of state 5 -14.38233998586175
|
|
* S^2 of state 5 1.999999912441656
|
|
* Energy of state 6 -14.38233912225998
|
|
* S^2 of state 6 2.000000781398078
|
|
* Energy of state 7 -14.38233747300154
|
|
* S^2 of state 7 1.999999260833577
|
|
* Energy of state 8 -14.38016229828615
|
|
* S^2 of state 8 1.999999551929978
|
|
* Energy of state 9 -14.38016222601926
|
|
* S^2 of state 9 1.999999954084571
|
|
* Energy of state 10 -14.34565798977576
|
|
* S^2 of state 10 2.000000109366403
|
|
* Saved determinants 43050
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 2.973057 GB ] [ VIRT MEM : 5.784935 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 144.637510 s ] [ CPU TIME: 3742.157430 s ] <<<<< ..
|
|
|
|
* Number of generators 36744
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.009745 1.672014 1.672016 1.018400
|
|
1.004382 1.004804 1.004803 1.780556 1.780556
|
|
1.000000
|
|
|
|
.. >>>>> [ RES MEM : 2.973057 GB ] [ VIRT MEM : 5.784935 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 144.656028 s ] [ CPU TIME: 3742.675314 s ] <<<<< ..
|
|
|
|
* Number of selectors 36744
|
|
* pt2_n_tasks_max 4
|
|
* PT2 Energy denominator -14.55174282841862
|
|
* PT2 Energy denominator -14.55174002685859
|
|
* PT2 Energy denominator -14.55173972868941
|
|
* PT2 Energy denominator -14.41457536338035
|
|
* PT2 Energy denominator -14.38233998586175
|
|
* PT2 Energy denominator -14.38233912225998
|
|
* PT2 Energy denominator -14.38233747300154
|
|
* PT2 Energy denominator -14.38016229828615
|
|
* PT2 Energy denominator -14.38016222601926
|
|
* PT2 Energy denominator -14.34565798977576
|
|
|
|
.. >>>>> [ RES MEM : 3.068176 GB ] [ VIRT MEM : 5.877541 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 144.733825 s ] [ CPU TIME: 3744.853393 s ] <<<<< ..
|
|
|
|
* Number of generators 7543
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.068176 GB ] [ VIRT MEM : 5.877541 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 144.754241 s ] [ CPU TIME: 3745.418926 s ] <<<<< ..
|
|
|
|
* Number of selectors 7543
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 7543
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3108075321093202
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.551807 0.138E-04 0.000821 0.231E-03 0.000006 0.836E-06 3.2595
|
|
2242 -14.551811 0.160E-06 0.000882 0.235E-05 0.000006 0.119E-07 4.2647
|
|
3643 -14.551811 0.126E-06 0.000882 0.184E-05 0.000006 0.939E-08 5.2965
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.290234 GB ] [ VIRT MEM : 6.148293 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 150.292045 s ] [ CPU TIME: 3876.931940 s ] <<<<< ..
|
|
|
|
* Number of generators 13826
|
|
* Number of comb teeth 4
|
|
|
|
.. >>>>> [ RES MEM : 3.290234 GB ] [ VIRT MEM : 6.148293 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 150.316865 s ] [ CPU TIME: 3877.621616 s ] <<<<< ..
|
|
|
|
* Number of selectors 13826
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 13846
|
|
* Number of fragmented tasks 20
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3172086887806654
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.551797 0.800E-05 0.000690 0.148E-03 0.000006 0.431E-06 2.6849
|
|
774 -14.551812 0.175E-06 0.000945 0.268E-05 0.000006 0.121E-07 3.6902
|
|
1582 -14.551812 0.129E-06 0.000946 0.201E-05 0.000006 0.882E-08 4.7182
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.284573 GB ] [ VIRT MEM : 6.163567 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 155.461910 s ] [ CPU TIME: 4015.268056 s ] <<<<< ..
|
|
|
|
* Number of generators 13290
|
|
* Number of comb teeth 4
|
|
|
|
.. >>>>> [ RES MEM : 3.284573 GB ] [ VIRT MEM : 6.163567 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 155.483382 s ] [ CPU TIME: 4015.841940 s ] <<<<< ..
|
|
|
|
* Number of selectors 13290
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 13310
|
|
* Number of fragmented tasks 20
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3166869964450598
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.551797 0.803E-05 0.000692 0.148E-03 0.000006 0.435E-06 2.6706
|
|
920 -14.551812 0.163E-06 0.000949 0.254E-05 0.000006 0.111E-07 3.7445
|
|
1761 -14.551812 0.122E-06 0.000948 0.189E-05 0.000006 0.838E-08 4.7742
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.313553 GB ] [ VIRT MEM : 6.177246 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 160.584896 s ] [ CPU TIME: 4154.439240 s ] <<<<< ..
|
|
|
|
* Number of generators 7642
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.313553 GB ] [ VIRT MEM : 6.177246 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 160.605188 s ] [ CPU TIME: 4155.001214 s ] <<<<< ..
|
|
|
|
* Number of selectors 7642
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 7642
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3109038894623518
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.414639 0.990E-05 0.000806 0.166E-03 0.000006 0.602E-06 2.7241
|
|
2483 -14.414635 0.797E-07 0.000739 0.124E-05 0.000006 0.535E-08 3.7249
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.303947 GB ] [ VIRT MEM : 6.190228 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 164.672822 s ] [ CPU TIME: 4258.818259 s ] <<<<< ..
|
|
|
|
* Number of generators 7169
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.303947 GB ] [ VIRT MEM : 6.190228 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 164.693373 s ] [ CPU TIME: 4259.370785 s ] <<<<< ..
|
|
|
|
* Number of selectors 7169
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 7169
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3104435154423117
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.382378 0.539E-05 0.000485 0.822E-04 0.000003 0.398E-06 3.2248
|
|
2874 -14.382382 0.688E-07 0.000558 0.106E-05 0.000004 0.466E-08 4.2268
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.352455 GB ] [ VIRT MEM : 6.187996 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 169.188331 s ] [ CPU TIME: 4374.966839 s ] <<<<< ..
|
|
|
|
* Number of generators 12121
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.352455 GB ] [ VIRT MEM : 6.187996 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 169.219094 s ] [ CPU TIME: 4375.828159 s ] <<<<< ..
|
|
|
|
* Number of selectors 12121
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 12129
|
|
* Number of fragmented tasks 8
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3155491712316871
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.382378 0.649E-05 0.000536 0.120E-03 0.000003 0.361E-06 2.5434
|
|
912 -14.382382 0.142E-06 0.000578 0.218E-05 0.000004 0.966E-08 3.5648
|
|
1711 -14.382382 0.105E-06 0.000578 0.161E-05 0.000004 0.709E-08 4.5877
|
|
2787 -14.382382 0.833E-07 0.000580 0.128E-05 0.000004 0.564E-08 5.6012
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.344296 GB ] [ VIRT MEM : 6.191525 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 175.139676 s ] [ CPU TIME: 4535.959723 s ] <<<<< ..
|
|
|
|
* Number of generators 12451
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.259541 GB ] [ VIRT MEM : 6.106449 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 175.171064 s ] [ CPU TIME: 4536.837196 s ] <<<<< ..
|
|
|
|
* Number of selectors 12451
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 12459
|
|
* Number of fragmented tasks 8
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3158703624084592
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.382377 0.640E-05 0.000553 0.119E-03 0.000003 0.355E-06 2.5362
|
|
863 -14.382382 0.146E-06 0.000596 0.223E-05 0.000004 0.992E-08 3.5439
|
|
1515 -14.382382 0.110E-06 0.000595 0.168E-05 0.000004 0.748E-08 4.5698
|
|
2607 -14.382382 0.861E-07 0.000597 0.132E-05 0.000004 0.583E-08 5.5927
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.314957 GB ] [ VIRT MEM : 6.191624 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 181.068944 s ] [ CPU TIME: 4696.520503 s ] <<<<< ..
|
|
|
|
* Number of generators 7563
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.260540 GB ] [ VIRT MEM : 6.106449 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 181.090005 s ] [ CPU TIME: 4697.108925 s ] <<<<< ..
|
|
|
|
* Number of selectors 7563
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 7563
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3108269982412457
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.380284 0.277E-04 0.001597 0.520E-03 0.000012 0.177E-05 3.9290
|
|
2513 -14.380272 0.234E-06 0.001423 0.315E-05 0.000011 0.193E-07 4.9432
|
|
3643 -14.380272 0.197E-06 0.001424 0.265E-05 0.000011 0.163E-07 5.9432
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.298244 GB ] [ VIRT MEM : 6.182621 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 187.285911 s ] [ CPU TIME: 4857.892375 s ] <<<<< ..
|
|
|
|
* Number of generators 7567
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.298244 GB ] [ VIRT MEM : 6.182621 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 187.306162 s ] [ CPU TIME: 4858.453400 s ] <<<<< ..
|
|
|
|
* Number of selectors 7567
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 7567
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3108308914676309
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.380284 0.277E-04 0.001596 0.520E-03 0.000012 0.177E-05 3.9419
|
|
2942 -14.380272 0.220E-06 0.001424 0.298E-05 0.000011 0.182E-07 4.9437
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.341591 GB ] [ VIRT MEM : 6.182621 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 192.504070 s ] [ CPU TIME: 4991.147016 s ] <<<<< ..
|
|
|
|
* Number of generators 5568
|
|
* Number of comb teeth 1
|
|
|
|
.. >>>>> [ RES MEM : 3.341591 GB ] [ VIRT MEM : 6.182621 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 192.531483 s ] [ CPU TIME: 4991.914565 s ] <<<<< ..
|
|
|
|
* Number of selectors 5568
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 5568
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.3088851919770241
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.373151 0.159E-01 0.382669 0.221 0.005424 0.313E-02 1.5867
|
|
1696 -14.386846 0.345E-04 0.573644 0.485E-03 0.008098 0.115E-04 2.5882
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
6.258008251448188E-006 2.628006750961963E-007 1.012857953311107E-007
|
|
-5.403563735128971E-007 1.553314121853561E-005 -1.816348634231465E-009
|
|
3.409627074466071E-009 -1.409476307874345E-007 2.278795961215720E-007
|
|
1.049516133724063E-004
|
|
2.628006750961963E-007 6.437459714844967E-006 6.533231340304242E-009
|
|
-2.398817841834316E-009 2.482126299892300E-009 5.849951647046973E-007
|
|
-2.954002657925576E-007 -1.314757388406828E-013 2.848683118609840E-012
|
|
1.219185828813163E-008
|
|
1.012857953311107E-007 6.533231340304242E-009 6.490266250358484E-006
|
|
9.401493071348659E-010 -8.441722264467326E-010 3.012464843044410E-007
|
|
6.074989178178335E-007 -1.945060844766481E-012 -2.927149321238914E-012
|
|
1.236508255329938E-008
|
|
-5.403563735128971E-007 -2.398817841834316E-009 9.401493071348659E-010
|
|
5.880901275976124E-006 -1.830432102506196E-008 -1.282944595952016E-010
|
|
7.245506243252368E-011 -3.345807724066997E-012 1.534712138417791E-011
|
|
5.934863067447244E-007
|
|
1.553314121853561E-005 2.482126299892300E-009 -8.441722264467326E-010
|
|
-1.830432102506196E-008 3.675772917960838E-006 -2.066706977999410E-010
|
|
2.801639695205993E-010 1.137990397868204E-009 -7.344967294759597E-010
|
|
-1.685963395100423E-009
|
|
-1.816348634231465E-009 5.849951647046973E-007 3.012464843044410E-007
|
|
-1.282944595952016E-010 -2.066706977999410E-010 3.677597789266701E-006
|
|
7.300317037399209E-010 2.136451055449010E-012 -1.352841881984734E-012
|
|
1.251277185327306E-007
|
|
3.409627074466071E-009 -2.954002657925576E-007 6.074989178178335E-007
|
|
7.245506243252368E-011 2.801639695205993E-010 7.300317037399209E-010
|
|
3.797847930397518E-006 -6.458537738764330E-011 1.031171181312301E-010
|
|
4.879986598946527E-008
|
|
-1.409476307874345E-007 -1.314757388406828E-013 -1.945060844766481E-012
|
|
-3.345807724066997E-012 1.137990397868204E-009 2.136451055449010E-012
|
|
-6.458537738764330E-011 1.065894206279966E-005 1.905730772208880E-010
|
|
2.015258571179790E-008
|
|
2.278795961215720E-007 2.848683118609840E-012 -2.927149321238914E-012
|
|
1.534712138417791E-011 -7.344967294759597E-010 -1.352841881984734E-012
|
|
1.031171181312301E-010 1.905730772208880E-010 1.065647452250131E-005
|
|
3.607223425866086E-009
|
|
1.049516133724063E-004 1.219185828813163E-008 1.236508255329938E-008
|
|
5.934863067447244E-007 -1.685963395100423E-009 1.251277185327306E-007
|
|
4.879986598946527E-008 2.015258571179790E-008 3.607223425866086E-009
|
|
8.095736493085877E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 3.222366 GB ] [ VIRT MEM : 6.028938 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 195.331690 s ] [ CPU TIME: 5065.128301 s ] <<<<< ..
|
|
|
|
* Number of generators 36744
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.009745 1.672014 1.672016 1.018400
|
|
1.004382 1.004804 1.004803 1.780556 1.780556
|
|
1.000000
|
|
|
|
.. >>>>> [ RES MEM : 3.222366 GB ] [ VIRT MEM : 6.028938 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 195.336287 s ] [ CPU TIME: 5065.256945 s ] <<<<< ..
|
|
|
|
* Number of selectors 36744
|
|
* pt2_n_tasks_max 4
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.009745 1.672014 1.672016 1.018400
|
|
1.004382 1.004804 1.004803 1.780556 1.780556
|
|
1.000000
|
|
* Correlation ratio 0.9982051421631752
|
|
|
|
Summary at N_det = 43050
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
# E -14.55174283 -14.55174003 -14.55173973 -14.41457536 -14.38233999 -14.38233912 -14.38233747 -14.38016230 -14.38016223 -14.34565799
|
|
# Excit. (au) 0.00000000 0.00000280 0.00000310 0.13716747 0.16940284 0.16940371 0.16940536 0.17158053 0.17158060 0.20608484
|
|
# Excit. (eV) 0.00000000 0.00007623 0.00008435 3.73251830 4.60968794 4.60971144 4.60975632 4.66894586 4.66894783 5.60785629
|
|
# PT2 -0.00006867 0.00000012 -0.00007223 0.00000012 -0.00007260 0.00000012 -0.00006013 0.00000008 -0.00004193 0.00000007 -0.00004298 0.00000008 -0.00004437 0.00000008 -0.00010999 0.00000019 -0.00011000 0.00000022 -0.04118743 0.00003359
|
|
# rPT2 -0.00006867 0.00000012 -0.00007223 0.00000012 -0.00007260 0.00000012 -0.00006013 0.00000008 -0.00004193 0.00000007 -0.00004298 0.00000008 -0.00004437 0.00000008 -0.00010999 0.00000019 -0.00011000 0.00000022 -0.04085666 0.00003332
|
|
#
|
|
# E+PT2 -14.55181150 0.00000012 -14.55181225 0.00000012 -14.55181233 0.00000012 -14.41463549 0.00000008 -14.38238191 0.00000007 -14.38238210 0.00000008 -14.38238184 0.00000008 -14.38027229 0.00000019 -14.38027223 0.00000022 -14.38684542 0.00003359
|
|
# E+rPT2 -14.55181150 0.00000012 -14.55181225 0.00000012 -14.55181233 0.00000012 -14.41463549 0.00000008 -14.38238191 0.00000007 -14.38238210 0.00000008 -14.38238184 0.00000008 -14.38027229 0.00000019 -14.38027223 0.00000022 -14.38651465 0.00003332
|
|
# Excit. (au) 0.00000000 0.00000018 -0.00000075 0.00000018 -0.00000083 0.00000017 0.13717601 0.00000015 0.16942959 0.00000014 0.16942940 0.00000015 0.16942966 0.00000015 0.17153921 0.00000023 0.17153927 0.00000025 0.16496608 0.00003359
|
|
# Excit. (eV) 0.00000000 0.00000480 -0.00002046 0.00000480 -0.00002251 0.00000469 3.73275078 0.00000401 4.61041572 0.00000387 4.61041057 0.00000407 4.61041763 0.00000410 4.66782153 0.00000629 4.66782318 0.00000683 4.48895749 0.00091394
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
|
|
N_det = 43050
|
|
N_states = 10
|
|
N_sop = 14499
|
|
|
|
* State 1
|
|
< S^2 > = 2.00000076411076
|
|
E = -14.5517428284186
|
|
Variance = 8.829129821483466E-004 +/- 1.826721121627708E-006
|
|
PT norm = 2.501601137561339E-003 +/- 1.855871501124077E-006
|
|
PT2 = -6.867300426588188E-005 +/- 1.248023899143165E-007
|
|
rPT2 = -6.867257451234393E-005 +/- 1.248016089048182E-007
|
|
E+PT2 = -14.5518115014229 +/- 1.248023899143165E-007
|
|
E+rPT2 = -14.5518115009931 +/- 1.248016089048182E-007
|
|
|
|
* State 2
|
|
< S^2 > = 2.00000050183906
|
|
E = -14.5517400268586
|
|
Variance = 9.458229125793092E-004 +/- 1.936098254705172E-006
|
|
PT norm = 2.537214952432089E-003 +/- 1.678963485859143E-006
|
|
PT2 = -7.222631698038660E-005 +/- 1.244230056254351E-007
|
|
rPT2 = -7.222585202937379E-005 +/- 1.244222046625050E-007
|
|
E+PT2 = -14.5518122531756 +/- 1.244230056254351E-007
|
|
E+rPT2 = -14.5518122527106 +/- 1.244222046625050E-007
|
|
|
|
* State 3
|
|
< S^2 > = 2.00000037635320
|
|
E = -14.5517397286894
|
|
Variance = 9.486030283038259E-004 +/- 1.841316828350409E-006
|
|
PT norm = 2.547600096239299E-003 +/- 1.606082888782560E-006
|
|
PT2 = -7.259985222281159E-005 +/- 1.190677227781570E-007
|
|
rPT2 = -7.259938103349907E-005 +/- 1.190669500019499E-007
|
|
E+PT2 = -14.5518123285416 +/- 1.190677227781570E-007
|
|
E+rPT2 = -14.5518123280704 +/- 1.190669500019499E-007
|
|
|
|
* State 4
|
|
< S^2 > = 2.00000012380877
|
|
E = -14.4145753633803
|
|
Variance = 7.393232744948485E-004 +/- 1.216004696683772E-006
|
|
PT norm = 2.425056963449750E-003 +/- 1.080715738892006E-006
|
|
PT2 = -6.012953925915756E-005 +/- 7.816307957004405E-008
|
|
rPT2 = -6.012918564535297E-005 +/- 7.816261990339292E-008
|
|
E+PT2 = -14.4146354929196 +/- 7.816307957004405E-008
|
|
E+rPT2 = -14.4146354925660 +/- 7.816261990339292E-008
|
|
|
|
* State 5
|
|
< S^2 > = 1.99999991244166
|
|
E = -14.3823399858617
|
|
Variance = 5.579049016989341E-004 +/- 1.053178995895687E-006
|
|
PT norm = 1.917230533337303E-003 +/- 1.203887567159327E-006
|
|
PT2 = -4.192751152502389E-005 +/- 6.817710341771459E-008
|
|
rPT2 = -4.192735740957900E-005 +/- 6.817685281508537E-008
|
|
E+PT2 = -14.3823819133733 +/- 6.817710341771459E-008
|
|
E+rPT2 = -14.3823819132192 +/- 6.817685281508537E-008
|
|
|
|
* State 6
|
|
< S^2 > = 2.00000078139808
|
|
E = -14.3823391222600
|
|
Variance = 5.797934488192670E-004 +/- 1.263964594184960E-006
|
|
PT norm = 1.917706387658627E-003 +/- 1.450522544263258E-006
|
|
PT2 = -4.298042326127366E-005 +/- 8.216803283953026E-008
|
|
rPT2 = -4.298026519714540E-005 +/- 8.216773065966564E-008
|
|
E+PT2 = -14.3823821026832 +/- 8.216803283953026E-008
|
|
E+rPT2 = -14.3823821025252 +/- 8.216773065966564E-008
|
|
|
|
* State 7
|
|
< S^2 > = 1.99999926083358
|
|
E = -14.3823374730015
|
|
Variance = 5.974851751238920E-004 +/- 1.291529810196957E-006
|
|
PT norm = 1.948806796580287E-003 +/- 1.466474741142807E-006
|
|
PT2 = -4.437018513143595E-005 +/- 8.430565905881154E-008
|
|
rPT2 = -4.437001662086016E-005 +/- 8.430533887995476E-008
|
|
E+PT2 = -14.3823818431867 +/- 8.430565905881154E-008
|
|
E+rPT2 = -14.3823818430182 +/- 8.430533887995476E-008
|
|
|
|
* State 8
|
|
< S^2 > = 1.99999955192998
|
|
E = -14.3801622982861
|
|
Variance = 1.423377852826961E-003 +/- 2.614389998864506E-006
|
|
PT norm = 3.264803525910811E-003 +/- 2.469697459594501E-006
|
|
PT2 = -1.099914772976756E-004 +/- 1.945560658052202E-007
|
|
rPT2 = -1.099903049173880E-004 +/- 1.945539920654907E-007
|
|
E+PT2 = -14.3802722897634 +/- 1.945560658052202E-007
|
|
E+rPT2 = -14.3802722885911 +/- 1.945539920654907E-007
|
|
|
|
* State 9
|
|
< S^2 > = 1.99999995408457
|
|
E = -14.3801622260193
|
|
Variance = 1.424134959043040E-003 +/- 2.942401863243149E-006
|
|
PT norm = 3.264425603762675E-003 +/- 2.759431433306720E-006
|
|
PT2 = -1.100030868929406E-004 +/- 2.177451531061028E-007
|
|
rPT2 = -1.100019146603396E-004 +/- 2.177428327351533E-007
|
|
E+PT2 = -14.3802722291062 +/- 2.177451531061028E-007
|
|
E+rPT2 = -14.3802722279339 +/- 2.177428327351533E-007
|
|
|
|
* State 10
|
|
< S^2 > = 2.00000010936640
|
|
E = -14.3456579897758
|
|
Variance = 0.573674889350146 +/- 4.721541527982181E-004
|
|
PT norm = 8.997631073280275E-002 +/- 6.472559613252731E-005
|
|
PT2 = -4.118742973760945E-002 +/- 3.358650817628787E-005
|
|
rPT2 = -4.085666494423463E-002 +/- 3.331678427004063E-005
|
|
E+PT2 = -14.3868454195134 +/- 3.358650817628787E-005
|
|
E+rPT2 = -14.3865146547200 +/- 3.331678427004063E-005
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 2.801560027521077E-006 7.623436112330979E-005
|
|
Delta E = 3.099729209310453E-006 8.434796099519477E-005
|
|
Delta E = 0.137167465038267 3.73251829743904
|
|
Delta E = 0.169402842556870 4.60968794098005
|
|
Delta E = 0.169403706158638 4.60971144079029
|
|
Delta E = 0.169405355417075 4.60975631941577
|
|
Delta E = 0.171580530132466 4.66894586136044
|
|
Delta E = 0.171580602399354 4.66894782784339
|
|
Delta E = 0.206084838642859 5.60785628607079
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = -7.517526865924223E-007 -2.045624053103530E-005
|
|
Delta E = -8.271187472280446E-007 -2.250705630028409E-005
|
|
Delta E = 0.137176008503274 3.73275077705404
|
|
Delta E = 0.169429588049612 4.61041572319140
|
|
Delta E = 0.169429398739643 4.61041057180276
|
|
Delta E = 0.169429658236210 4.61041763306675
|
|
Delta E = 0.171539211659435 4.66782152800217
|
|
Delta E = 0.171539272316727 4.66782317857181
|
|
Delta E = 0.164966081909516 4.48895748720234
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = -7.517174895897748E-007 -2.045528277143568E-005
|
|
Delta E = -8.270773119256711E-007 -2.250592878783625E-005
|
|
Delta E = 0.137176008427134 3.73275077498216
|
|
Delta E = 0.169429587773973 4.61041571569089
|
|
Delta E = 0.169429398467953 4.61041056440970
|
|
Delta E = 0.169429657974966 4.61041762595796
|
|
Delta E = 0.171539212402061 4.66782154821007
|
|
Delta E = 0.171539273059206 4.66782319877569
|
|
Delta E = 0.165296846273137 4.49795804749563
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3758020526759
|
|
Vee = 4.31375513412724
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5103040901300
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3757586976477
|
|
Vee = 4.31376125403498
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5102574167541
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3757681041394
|
|
Vee = 4.31376712079392
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5102612546561
|
|
|
|
State 4
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.5306644543588
|
|
Vee = 3.74064430627502
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3754447847034
|
|
|
|
State 5
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3733250723060
|
|
Vee = 3.65188214433737
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3391029421069
|
|
|
|
State 6
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3731285124223
|
|
Vee = 3.65175799512100
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3390313950413
|
|
|
|
State 7
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3731673478440
|
|
Vee = 3.65178104378499
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3390488310575
|
|
|
|
State 8
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9384420811438
|
|
Vee = 4.21975020807427
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3385295747834
|
|
|
|
State 9
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9384028212114
|
|
Vee = 4.21972938549388
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3385112096982
|
|
|
|
State 10
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9643640378411
|
|
Vee = 4.28581555898233
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3328904890830
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0003 -14.55180760
|
|
-0.0000 -14.54948642
|
|
-0.0000 -14.54793746
|
|
-0.0455 -14.54942450
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0003 -14.55180826 -0.00000066 -0.00001800
|
|
-0.0040 -14.55181809 -0.00233167 -0.06344797
|
|
-0.0066 -14.55181229 -0.00387483 -0.10543948
|
|
-0.0482 -14.55142971 -0.00200520 -0.05456432
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0003 -14.55180821 -0.00000061 -0.00001670
|
|
-0.0035 -14.55185383 -0.00236741 -0.06442047
|
|
-0.0066 -14.55170944 -0.00377198 -0.10264084
|
|
-0.0482 -14.55129595 -0.00187145 -0.05092471
|
|
=========== =================== =================== ===================
|
|
|
|
State 4
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0003 -14.41463382 0.13717378 3.73269027
|
|
-0.0019 -14.41467991 0.13480651 3.66827339
|
|
-0.0051 -14.41456894 0.13336852 3.62914373
|
|
-0.0424 -14.41419834 0.13522616 3.67969271
|
|
=========== =================== =================== ===================
|
|
|
|
State 5
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0002 -14.38238031 0.16942729 4.61035315
|
|
-0.0012 -14.38239949 0.16708693 4.54666881
|
|
-0.0042 -14.38233731 0.16560015 4.50621135
|
|
-0.0413 -14.38210739 0.16731711 4.55293228
|
|
=========== =================== =================== ===================
|
|
|
|
State 6
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0002 -14.38238123 0.16942637 4.61032814
|
|
-0.0013 -14.38240594 0.16708048 4.54649314
|
|
-0.0044 -14.38232069 0.16561677 4.50666371
|
|
-0.0418 -14.38206770 0.16735680 4.55401231
|
|
=========== =================== =================== ===================
|
|
|
|
State 7
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0002 -14.38238014 0.16942746 4.61035770
|
|
-0.0013 -14.38241101 0.16707541 4.54635531
|
|
-0.0043 -14.38232338 0.16561408 4.50659048
|
|
-0.0418 -14.38205535 0.16736915 4.55434832
|
|
=========== =================== =================== ===================
|
|
|
|
State 8
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0029 -14.38026881 0.17153879 4.66781000
|
|
-0.0034 -14.38026713 0.16921929 4.60469330
|
|
-0.0062 -14.38022799 0.16770947 4.56360896
|
|
-0.0515 -14.37991164 0.16951287 4.61268182
|
|
=========== =================== =================== ===================
|
|
|
|
State 9
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0029 -14.38026856 0.17153904 4.66781683
|
|
-0.0034 -14.38026695 0.16921947 4.60469809
|
|
-0.0062 -14.38022902 0.16770844 4.56358098
|
|
-0.0515 -14.37991459 0.16950991 4.61260140
|
|
=========== =================== =================== ===================
|
|
|
|
State 10
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0004 -14.33737712 0.21443048 5.83495280
|
|
-0.0023 -14.33597465 0.21351177 5.80995354
|
|
-0.0059 -14.33411460 0.21382286 5.81841867
|
|
-0.0414 -14.33578543 0.21363907 5.81341754
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 17777
|
|
* Number of unique beta determinants 103
|
|
|
|
.. >>>>> [ RES MEM : 3.272282 GB ] [ VIRT MEM : 6.046635 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 207.338313 s ] [ CPU TIME: 5400.557504 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 10
|
|
* Number of states in diagonalization 40
|
|
* Number of determinants 102023
|
|
* Number of threads for diagonalization 28
|
|
* Memory(Gb) 1.463252760469913
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
0 -14.5393199364 2.000798 0.173E-01 -14.5351699880 2.000809 0.689E-01 -14.3750912776 2.000341 0.689E-01 -14.3729286821 2.000449 0.274E-02 -14.3612097335 2.002000 0.900E+00 -14.3426997887 2.000180 0.237E-01 -14.2166046398 2.000023 0.228E+01 -14.2163251683 2.000019 0.883E-01 -14.2044948253 2.000230 0.146E+01 -14.1941328407 2.000011 0.262E+01
|
|
1 -14.5505371549 2.000053 0.146E-02 -14.5490560094 2.000059 0.640E-02 -14.4927067760 2.000071 0.497E+01 -14.3832881839 2.000336 0.527E+01 -14.3817571687 2.000028 0.740E-03 -14.3807347060 2.000038 0.165E+00 -14.3773573970 2.000013 0.124E-01 -14.3756408547 2.000119 0.126E+00 -14.2545393314 2.000003 0.606E-01 -14.2525999122 2.000022 0.206E+01
|
|
2 -14.5515738468 2.000011 0.678E-04 -14.5512919508 2.000014 0.123E-03 -14.5465470046 2.000005 0.133E-02 -14.4104120077 2.000188 0.192E+00 -14.3823026101 2.000002 0.462E-03 -14.3820422818 2.000010 0.410E-02 -14.3817249718 2.000021 0.279E-02 -14.3797396088 2.000001 0.114E-03 -14.3487183157 2.000029 0.112E+00 -14.3446873222 2.000022 0.393E-01
|
|
3 -14.5517542874 2.000001 0.719E-05 -14.5516867180 2.000001 0.265E-04 -14.5506964697 2.000001 0.358E-03 -14.4135698721 2.000035 0.196E-01 -14.3823565230 2.000000 0.453E-04 -14.3823082940 2.000001 0.117E-03 -14.3822470437 2.000002 0.236E-03 -14.3799571791 2.000000 0.319E-04 -14.3774197585 2.000001 0.146E-02 -14.3766966213 2.000004 0.595E-02
|
|
4 -14.5517778664 2.000000 0.141E-05 -14.5517522408 2.000000 0.647E-05 -14.5514567990 2.000001 0.495E-04 -14.4144360761 2.000004 0.200E-03 -14.3823654026 2.000000 0.157E-05 -14.3823516699 2.000000 0.349E-05 -14.3823285434 2.000000 0.936E-05 -14.3800103673 2.000000 0.278E-05 -14.3797922219 2.000000 0.191E-03 -14.3796602429 2.000000 0.242E-03
|
|
5 -14.5517839347 2.000000 0.623E-06 -14.5517774234 2.000000 0.173E-05 -14.5516874597 2.000000 0.121E-04 -14.4145637623 2.000000 0.162E-04 -14.3823676694 2.000000 0.328E-06 -14.3823633418 2.000000 0.109E-05 -14.3823499723 2.000000 0.332E-05 -14.3801155010 2.000000 0.306E-04 -14.3801012997 2.000000 0.323E-04 -14.3800199703 2.000000 0.855E-06
|
|
6 -14.5517865010 2.000000 0.274E-06 -14.5517861589 2.000000 0.631E-06 -14.5517522266 2.000000 0.498E-05 -14.4145955311 2.000000 0.554E-05 -14.3823685262 2.000000 0.134E-06 -14.3823670618 2.000000 0.376E-06 -14.3823606827 2.000000 0.836E-06 -14.3801998251 2.000000 0.788E-05 -14.3801952105 2.000000 0.825E-05 -14.3800224860 2.000000 0.252E-06
|
|
7 -14.5517892606 2.000000 0.247E-06 -14.5517876901 2.000000 0.117E-06 -14.5517727659 2.000000 0.182E-05 -14.4146100490 2.000000 0.138E-05 -14.3823689654 2.000000 0.480E-07 -14.3823684647 2.000000 0.130E-06 -14.3823654362 2.000000 0.302E-06 -14.3802264310 2.000000 0.304E-05 -14.3802239209 2.000000 0.360E-05 -14.3800233243 2.000000 0.928E-07
|
|
8 -14.5517905396 2.000000 0.122E-06 -14.5517882373 2.000000 0.593E-07 -14.5517825530 2.000000 0.748E-06 -14.4146149517 2.000000 0.481E-06 -14.3823691571 2.000000 0.244E-07 -14.3823690806 2.000000 0.728E-07 -14.3823675130 2.000000 0.163E-06 -14.3802372960 2.000000 0.116E-05 -14.3802362918 2.000000 0.148E-05 -14.3800236114 2.000000 0.279E-07
|
|
9 -14.5517911629 2.000000 0.632E-07 -14.5517885465 2.000000 0.279E-07 -14.5517878885 2.000000 0.436E-06 -14.4146166834 2.000000 0.156E-06 -14.3823694084 2.000000 0.438E-07 -14.3823692575 2.000000 0.176E-07 -14.3823686075 2.000000 0.126E-06 -14.3802417394 2.000000 0.438E-06 -14.3802413776 2.000000 0.464E-06 -14.3800237229 2.000000 0.702E-08
|
|
10 -14.5517914451 2.000000 0.210E-07 -14.5517901469 2.000000 0.158E-06 -14.5517886756 2.000000 0.906E-08 -14.4146173075 2.000000 0.556E-07 -14.3823695839 2.000000 0.175E-07 -14.3823693160 2.000000 0.994E-08 -14.3823691455 2.000000 0.519E-07 -14.3802435468 2.000000 0.208E-06 -14.3802433669 2.000000 0.239E-06 -14.3800237531 2.000000 0.286E-08
|
|
11 -14.5517915508 2.000000 0.610E-08 -14.5517910237 2.000000 0.502E-07 -14.5517887196 2.000000 0.251E-08 -14.4146175448 2.000000 0.231E-07 -14.3823696673 2.000000 0.698E-08 -14.3823694195 2.000000 0.172E-07 -14.3823693577 2.000000 0.460E-08 -14.3802445051 2.000000 0.110E-06 -14.3802443162 2.000000 0.110E-06 -14.3800237652 2.000000 0.133E-08
|
|
12 -14.5517915827 2.000000 0.210E-08 -14.5517912519 2.000000 0.162E-07 -14.5517887319 2.000000 0.693E-09 -14.4146176448 2.000000 0.852E-08 -14.3823697010 2.000000 0.289E-08 -14.3823695004 2.000000 0.590E-08 -14.3823693803 2.000000 0.263E-08 -14.3802449881 2.000000 0.526E-07 -14.3802448322 2.000000 0.455E-07 -14.3800237726 2.000000 0.850E-09
|
|
13 -14.5517915941 2.000000 0.727E-09 -14.5517913336 2.000000 0.445E-08 -14.5517887352 2.000000 0.185E-09 -14.4146176857 2.000000 0.366E-08 -14.3823697134 2.000000 0.942E-09 -14.3823695282 2.000000 0.175E-08 -14.3823693900 2.000000 0.842E-09 -14.3802451798 2.000000 0.170E-07 -14.3802450005 2.000000 0.160E-07 -14.3800237768 2.000000 0.548E-09
|
|
14 -14.5517915988 2.000000 0.278E-09 -14.5517913608 2.000000 0.174E-08 -14.5517887363 2.000000 0.671E-10 -14.4146177010 2.000000 0.125E-08 -14.3823697182 2.000000 0.326E-09 -14.3823695381 2.000000 0.721E-09 -14.3823693936 2.000000 0.246E-09 -14.3802452505 2.000000 0.569E-08 -14.3802450617 2.000000 0.490E-08 -14.3800237794 2.000000 0.232E-09
|
|
1 -14.5517915997 2.000000 0.135E-09 -14.5517913681 2.000000 0.679E-09 -14.5517887366 2.000000 0.299E-10 -14.4146177045 2.000000 0.573E-09 -14.3823697194 1.999999 0.156E-09 -14.3823695407 1.999999 0.386E-09 -14.3823693944 1.999999 0.104E-09 -14.3802452626 2.000000 0.264E-08 -14.3802450796 2.000000 0.238E-08 -14.3800237802 1.999999 0.154E-09
|
|
2 -14.5517916004 2.000000 0.747E-10 -14.5517913720 2.000000 0.331E-09 -14.5517887367 2.000000 0.126E-10 -14.4146177061 2.000000 0.117E-08 -14.3823697201 1.999999 0.202E-09 -14.3823695422 1.999999 0.186E-08 -14.3823693947 1.999999 0.214E-09 -14.3802452709 2.000000 0.458E-08 -14.3802450869 2.000000 0.638E-08 -14.3800237805 1.999999 0.348E-09
|
|
3 -14.5517916007 2.000000 0.442E-10 -14.5517913738 2.000000 0.189E-09 -14.5517887367 2.000000 0.559E-11 -14.4146177067 2.000000 0.255E-08 -14.3823697204 1.999999 0.126E-09 -14.3823695430 1.999999 0.284E-08 -14.3823693949 1.999999 0.778E-09 -14.3802452741 2.000000 0.154E-07 -14.3802450899 2.000000 0.124E-07 -14.3800237807 1.999999 0.144E-08
|
|
4 -14.5517916009 2.000000 0.185E-10 -14.5517913747 2.000000 0.944E-10 -14.5517887368 2.000000 0.342E-11 -14.4146177070 2.000000 0.461E-09 -14.3823697206 1.999999 0.253E-10 -14.3823695434 1.999999 0.255E-09 -14.3823693950 1.999999 0.207E-09 -14.3802452753 2.000000 0.262E-08 -14.3802450911 2.000000 0.759E-09 -14.3800237808 1.999999 0.261E-09
|
|
5 -14.5517916009 2.000000 0.703E-11 -14.5517913750 2.000000 0.344E-10 -14.5517887368 2.000000 0.147E-11 -14.4146177071 2.000000 0.630E-10 -14.3823697206 1.999999 0.111E-10 -14.3823695437 1.999999 0.377E-10 -14.3823693951 1.999999 0.216E-10 -14.3802452759 2.000000 0.170E-09 -14.3802450916 2.000000 0.119E-09 -14.3800237808 1.999999 0.224E-10
|
|
6 -14.5517916009 2.000000 0.245E-11 -14.5517913751 2.000000 0.121E-10 -14.5517887368 2.000000 0.559E-12 -14.4146177072 2.000000 0.133E-10 -14.3823697207 1.999999 0.368E-11 -14.3823695437 1.999999 0.144E-10 -14.3823693951 1.999999 0.403E-11 -14.3802452762 2.000000 0.511E-10 -14.3802450919 2.000000 0.431E-10 -14.3800237808 1.999999 0.398E-11
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.740059 GB ] [ VIRT MEM : 7.507633 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 487.991632 s ] [ CPU TIME: 13238.323421 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.520451 GB ] [ VIRT MEM : 6.287273 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 487.996219 s ] [ CPU TIME: 13238.451927 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -14.55179160092159
|
|
* S^2 of state 1 2.000000384118941
|
|
* Energy of state 2 -14.55179137512629
|
|
* S^2 of state 2 1.999999930145775
|
|
* Energy of state 3 -14.55178873678946
|
|
* S^2 of state 3 2.000000041849806
|
|
* Energy of state 4 -14.41461770718333
|
|
* S^2 of state 4 2.000000210776002
|
|
* Energy of state 5 -14.38236972066989
|
|
* S^2 of state 5 1.999999074764399
|
|
* Energy of state 6 -14.38236954373563
|
|
* S^2 of state 6 1.999999186634652
|
|
* Energy of state 7 -14.38236939508268
|
|
* S^2 of state 7 1.999999142123321
|
|
* Energy of state 8 -14.38024527617037
|
|
* S^2 of state 8 1.999999916961736
|
|
* Energy of state 9 -14.38024509189752
|
|
* S^2 of state 9 1.999999518632131
|
|
* Energy of state 10 -14.38002378083775
|
|
* S^2 of state 10 1.999999097513707
|
|
* Saved determinants 102023
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 3.334648 GB ] [ VIRT MEM : 6.100624 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 489.838593 s ] [ CPU TIME: 13261.413332 s ] <<<<< ..
|
|
|
|
* Number of generators 89821
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.065448 1.065447 1.005303 1.014019
|
|
1.005253 1.005253 1.000000 1.229390 1.229389
|
|
1.001737
|
|
|
|
.. >>>>> [ RES MEM : 3.307671 GB ] [ VIRT MEM : 6.075253 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 489.893715 s ] [ CPU TIME: 13262.956337 s ] <<<<< ..
|
|
|
|
* Number of selectors 89821
|
|
* pt2_n_tasks_max 9
|
|
* PT2 Energy denominator -14.55179160092159
|
|
* PT2 Energy denominator -14.55179137512629
|
|
* PT2 Energy denominator -14.55178873678946
|
|
* PT2 Energy denominator -14.41461770718333
|
|
* PT2 Energy denominator -14.38236972066989
|
|
* PT2 Energy denominator -14.38236954373563
|
|
* PT2 Energy denominator -14.38236939508268
|
|
* PT2 Energy denominator -14.38024527617037
|
|
* PT2 Energy denominator -14.38024509189752
|
|
* PT2 Energy denominator -14.38002378083775
|
|
|
|
.. >>>>> [ RES MEM : 3.560875 GB ] [ VIRT MEM : 6.327965 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 490.080652 s ] [ CPU TIME: 13268.189655 s ] <<<<< ..
|
|
|
|
* Number of generators 29467
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.560875 GB ] [ VIRT MEM : 6.327965 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 490.108332 s ] [ CPU TIME: 13268.958712 s ] <<<<< ..
|
|
|
|
* Number of selectors 29467
|
|
* pt2_n_tasks_max 3
|
|
* Number of tasks 29487
|
|
* Number of fragmented tasks 10
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6675537865236402
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.551805 0.578E-05 0.000175 0.927E-04 0.000001 0.368E-06 2.5194
|
|
95 -14.551807 0.490E-06 0.000221 0.817E-05 0.000001 0.326E-07 3.6682
|
|
248 -14.551808 0.298E-06 0.000225 0.514E-05 0.000001 0.198E-07 4.6915
|
|
432 -14.551807 0.214E-06 0.000222 0.354E-05 0.000001 0.147E-07 5.6920
|
|
685 -14.551808 0.176E-06 0.000226 0.286E-05 0.000001 0.121E-07 6.6925
|
|
974 -14.551808 0.148E-06 0.000228 0.239E-05 0.000001 0.102E-07 7.7848
|
|
1442 -14.551808 0.124E-06 0.000229 0.200E-05 0.000001 0.853E-08 8.8104
|
|
1965 -14.551808 0.103E-06 0.000227 0.165E-05 0.000001 0.717E-08 9.8140
|
|
2520 -14.551808 0.915E-07 0.000227 0.145E-05 0.000001 0.637E-08 10.9122
|
|
3229 -14.551808 0.806E-07 0.000227 0.126E-05 0.000001 0.565E-08 11.9122
|
|
3821 -14.551808 0.734E-07 0.000227 0.114E-05 0.000001 0.516E-08 12.9123
|
|
4615 -14.551808 0.677E-07 0.000227 0.105E-05 0.000001 0.477E-08 13.9232
|
|
5578 -14.551808 0.620E-07 0.000227 0.968E-06 0.000001 0.435E-08 14.9291
|
|
6603 -14.551808 0.566E-07 0.000227 0.885E-06 0.000001 0.397E-08 15.9292
|
|
7632 -14.551808 0.523E-07 0.000226 0.814E-06 0.000001 0.368E-08 16.9316
|
|
8787 -14.551808 0.489E-07 0.000227 0.763E-06 0.000001 0.344E-08 17.9368
|
|
9670 -14.551808 0.467E-07 0.000227 0.728E-06 0.000001 0.328E-08 18.9494
|
|
10987 -14.551808 0.438E-07 0.000227 0.682E-06 0.000001 0.308E-08 19.9611
|
|
12329 -14.551808 0.412E-07 0.000226 0.639E-06 0.000001 0.290E-08 20.9714
|
|
13744 -14.551808 0.389E-07 0.000226 0.604E-06 0.000001 0.275E-08 21.9983
|
|
15207 -14.551808 0.373E-07 0.000227 0.581E-06 0.000001 0.263E-08 23.0068
|
|
16778 -14.551808 0.357E-07 0.000227 0.556E-06 0.000001 0.251E-08 24.0088
|
|
18291 -14.551808 0.343E-07 0.000227 0.536E-06 0.000001 0.241E-08 25.0197
|
|
19857 -14.551808 0.329E-07 0.000227 0.513E-06 0.000001 0.231E-08 26.0222
|
|
21411 -14.551808 0.316E-07 0.000227 0.493E-06 0.000001 0.222E-08 27.0223
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.405830 GB ] [ VIRT MEM : 6.256344 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 517.670054 s ] [ CPU TIME: 14000.085734 s ] <<<<< ..
|
|
|
|
* Number of generators 29241
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.405830 GB ] [ VIRT MEM : 6.256344 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 517.697623 s ] [ CPU TIME: 14000.823971 s ] <<<<< ..
|
|
|
|
* Number of selectors 29241
|
|
* pt2_n_tasks_max 3
|
|
* Number of tasks 29261
|
|
* Number of fragmented tasks 10
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6673338192328810
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.551805 0.577E-05 0.000178 0.926E-04 0.000001 0.366E-06 2.5625
|
|
95 -14.551807 0.494E-06 0.000223 0.822E-05 0.000001 0.332E-07 3.6909
|
|
219 -14.551807 0.308E-06 0.000226 0.524E-05 0.000001 0.208E-07 4.7024
|
|
416 -14.551807 0.219E-06 0.000225 0.365E-05 0.000001 0.150E-07 5.7278
|
|
685 -14.551808 0.175E-06 0.000229 0.287E-05 0.000001 0.120E-07 6.8051
|
|
966 -14.551808 0.149E-06 0.000231 0.241E-05 0.000001 0.102E-07 7.8114
|
|
1317 -14.551808 0.130E-06 0.000232 0.211E-05 0.000001 0.893E-08 8.8606
|
|
1831 -14.551808 0.108E-06 0.000232 0.173E-05 0.000001 0.750E-08 9.8811
|
|
2384 -14.551808 0.950E-07 0.000231 0.150E-05 0.000001 0.661E-08 10.9059
|
|
2901 -14.551808 0.854E-07 0.000231 0.134E-05 0.000001 0.597E-08 11.9402
|
|
3674 -14.551808 0.758E-07 0.000230 0.119E-05 0.000001 0.533E-08 13.0180
|
|
4589 -14.551808 0.683E-07 0.000230 0.106E-05 0.000001 0.481E-08 14.0255
|
|
5536 -14.551808 0.625E-07 0.000231 0.976E-06 0.000001 0.439E-08 15.0316
|
|
6341 -14.551808 0.583E-07 0.000230 0.912E-06 0.000001 0.409E-08 16.0344
|
|
7333 -14.551808 0.538E-07 0.000230 0.838E-06 0.000001 0.379E-08 17.0816
|
|
8603 -14.551808 0.497E-07 0.000230 0.776E-06 0.000001 0.349E-08 18.0816
|
|
9876 -14.551808 0.465E-07 0.000230 0.725E-06 0.000001 0.327E-08 19.0817
|
|
11172 -14.551808 0.437E-07 0.000230 0.680E-06 0.000001 0.308E-08 20.0838
|
|
12588 -14.551808 0.411E-07 0.000230 0.638E-06 0.000001 0.290E-08 21.0850
|
|
14009 -14.551808 0.390E-07 0.000230 0.607E-06 0.000001 0.275E-08 22.0851
|
|
15448 -14.551808 0.373E-07 0.000230 0.582E-06 0.000001 0.263E-08 23.0852
|
|
17019 -14.551808 0.357E-07 0.000230 0.557E-06 0.000001 0.251E-08 24.0926
|
|
18583 -14.551808 0.343E-07 0.000230 0.537E-06 0.000001 0.241E-08 25.1100
|
|
20137 -14.551808 0.330E-07 0.000230 0.515E-06 0.000001 0.232E-08 26.1132
|
|
21767 -14.551808 0.316E-07 0.000230 0.495E-06 0.000001 0.222E-08 27.1268
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.306583 GB ] [ VIRT MEM : 6.157951 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 545.368130 s ] [ CPU TIME: 14730.125496 s ] <<<<< ..
|
|
|
|
* Number of generators 15289
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.306583 GB ] [ VIRT MEM : 6.157951 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 545.391767 s ] [ CPU TIME: 14730.757787 s ] <<<<< ..
|
|
|
|
* Number of selectors 15289
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 15296
|
|
* Number of fragmented tasks 7
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6534684040769935
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.551806 0.480E-05 0.000242 0.817E-04 0.000001 0.284E-06 2.0834
|
|
382 -14.551808 0.293E-06 0.000268 0.469E-05 0.000002 0.201E-07 3.1070
|
|
806 -14.551808 0.196E-06 0.000266 0.303E-05 0.000002 0.137E-07 4.1670
|
|
1426 -14.551808 0.147E-06 0.000265 0.232E-05 0.000002 0.102E-07 5.2241
|
|
2282 -14.551808 0.114E-06 0.000263 0.177E-05 0.000002 0.796E-08 6.2393
|
|
3299 -14.551808 0.950E-07 0.000264 0.148E-05 0.000002 0.665E-08 7.2441
|
|
4824 -14.551808 0.797E-07 0.000266 0.126E-05 0.000002 0.554E-08 8.2442
|
|
6336 -14.551808 0.693E-07 0.000266 0.110E-05 0.000002 0.481E-08 9.2450
|
|
8170 -14.551808 0.613E-07 0.000266 0.979E-06 0.000002 0.424E-08 10.2526
|
|
10256 -14.551808 0.544E-07 0.000266 0.863E-06 0.000002 0.377E-08 11.2564
|
|
12582 -14.551808 0.491E-07 0.000265 0.782E-06 0.000002 0.340E-08 12.2684
|
|
15071 -14.551808 0.448E-07 0.000265 0.713E-06 0.000002 0.310E-08 13.2703
|
|
15155 -14.551808 0.00 0.000265 0.00 0.000002 0.00 13.3046
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.252483 GB ] [ VIRT MEM : 6.100815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 559.163534 s ] [ CPU TIME: 15087.408033 s ] <<<<< ..
|
|
|
|
* Number of generators 17186
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.252483 GB ] [ VIRT MEM : 6.100815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 559.187780 s ] [ CPU TIME: 15088.056979 s ] <<<<< ..
|
|
|
|
* Number of selectors 17186
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 17194
|
|
* Number of fragmented tasks 8
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6553147666901350
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.414634 0.435E-05 0.000224 0.703E-04 0.000001 0.274E-06 1.9087
|
|
277 -14.414633 0.195E-06 0.000215 0.321E-05 0.000001 0.125E-07 3.0456
|
|
683 -14.414633 0.157E-06 0.000216 0.244E-05 0.000001 0.106E-07 4.0460
|
|
1284 -14.414633 0.112E-06 0.000217 0.175E-05 0.000001 0.746E-08 5.1100
|
|
2137 -14.414633 0.843E-07 0.000216 0.134E-05 0.000001 0.556E-08 6.1102
|
|
3376 -14.414633 0.671E-07 0.000215 0.106E-05 0.000001 0.445E-08 7.1316
|
|
4687 -14.414633 0.572E-07 0.000215 0.913E-06 0.000001 0.375E-08 8.1388
|
|
6210 -14.414633 0.483E-07 0.000215 0.780E-06 0.000001 0.314E-08 9.1390
|
|
7937 -14.414633 0.412E-07 0.000215 0.669E-06 0.000001 0.267E-08 10.1390
|
|
9720 -14.414633 0.362E-07 0.000214 0.586E-06 0.000001 0.236E-08 11.1448
|
|
11612 -14.414633 0.333E-07 0.000214 0.536E-06 0.000001 0.218E-08 12.1482
|
|
13658 -14.414633 0.310E-07 0.000214 0.499E-06 0.000001 0.203E-08 13.1484
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.305008 GB ] [ VIRT MEM : 6.154533 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 572.975998 s ] [ CPU TIME: 15455.806791 s ] <<<<< ..
|
|
|
|
* Number of generators 28504
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.305008 GB ] [ VIRT MEM : 6.154533 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 573.003315 s ] [ CPU TIME: 15456.565637 s ] <<<<< ..
|
|
|
|
* Number of selectors 28504
|
|
* pt2_n_tasks_max 3
|
|
* Number of tasks 28522
|
|
* Number of fragmented tasks 9
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6666164922714233
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.382378 0.132E-05 0.000111 0.227E-04 0.000001 0.780E-07 2.5590
|
|
131 -14.382380 0.235E-06 0.000141 0.351E-05 0.000001 0.162E-07 3.7536
|
|
254 -14.382380 0.189E-06 0.000147 0.294E-05 0.000001 0.128E-07 4.9717
|
|
485 -14.382380 0.143E-06 0.000149 0.218E-05 0.000001 0.974E-08 5.9930
|
|
765 -14.382380 0.107E-06 0.000146 0.163E-05 0.000001 0.732E-08 7.0016
|
|
1158 -14.382380 0.900E-07 0.000147 0.139E-05 0.000001 0.606E-08 8.0307
|
|
1497 -14.382380 0.802E-07 0.000148 0.123E-05 0.000001 0.542E-08 9.0308
|
|
2075 -14.382380 0.689E-07 0.000148 0.106E-05 0.000001 0.466E-08 10.0411
|
|
2780 -14.382380 0.598E-07 0.000148 0.923E-06 0.000001 0.403E-08 11.0411
|
|
3554 -14.382380 0.533E-07 0.000149 0.832E-06 0.000001 0.357E-08 12.0521
|
|
4481 -14.382380 0.486E-07 0.000149 0.776E-06 0.000001 0.321E-08 13.0557
|
|
5391 -14.382380 0.439E-07 0.000149 0.699E-06 0.000001 0.290E-08 14.0663
|
|
6422 -14.382380 0.399E-07 0.000149 0.635E-06 0.000001 0.264E-08 15.0734
|
|
7525 -14.382380 0.368E-07 0.000148 0.590E-06 0.000001 0.242E-08 16.0735
|
|
8694 -14.382380 0.343E-07 0.000148 0.549E-06 0.000001 0.226E-08 17.0871
|
|
10041 -14.382380 0.320E-07 0.000149 0.514E-06 0.000001 0.211E-08 18.0886
|
|
11377 -14.382380 0.298E-07 0.000148 0.478E-06 0.000001 0.197E-08 19.1048
|
|
12765 -14.382380 0.282E-07 0.000148 0.455E-06 0.000001 0.186E-08 20.1533
|
|
14270 -14.382380 0.265E-07 0.000148 0.426E-06 0.000001 0.175E-08 21.1534
|
|
15774 -14.382380 0.251E-07 0.000148 0.403E-06 0.000001 0.166E-08 22.1573
|
|
17233 -14.382380 0.240E-07 0.000148 0.385E-06 0.000001 0.158E-08 23.1573
|
|
18835 -14.382380 0.229E-07 0.000148 0.366E-06 0.000001 0.151E-08 24.1643
|
|
20466 -14.382380 0.219E-07 0.000148 0.350E-06 0.000001 0.145E-08 25.1647
|
|
22063 -14.382380 0.210E-07 0.000148 0.336E-06 0.000001 0.139E-08 26.1659
|
|
23690 -14.382380 0.203E-07 0.000148 0.324E-06 0.000001 0.134E-08 27.1660
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.257690 GB ] [ VIRT MEM : 6.106190 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 600.711278 s ] [ CPU TIME: 16207.535092 s ] <<<<< ..
|
|
|
|
* Number of generators 28762
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.257690 GB ] [ VIRT MEM : 6.106190 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 600.738736 s ] [ CPU TIME: 16208.297824 s ] <<<<< ..
|
|
|
|
* Number of selectors 28762
|
|
* pt2_n_tasks_max 3
|
|
* Number of tasks 28780
|
|
* Number of fragmented tasks 9
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6668676053732634
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.382377 0.121E-05 0.000109 0.207E-04 0.000001 0.717E-07 2.4751
|
|
83 -14.382379 0.309E-06 0.000137 0.461E-05 0.000001 0.212E-07 3.4880
|
|
210 -14.382380 0.216E-06 0.000145 0.337E-05 0.000001 0.146E-07 4.6924
|
|
409 -14.382380 0.152E-06 0.000146 0.233E-05 0.000001 0.103E-07 5.7117
|
|
688 -14.382380 0.113E-06 0.000145 0.172E-05 0.000001 0.773E-08 6.8277
|
|
1087 -14.382380 0.896E-07 0.000144 0.136E-05 0.000001 0.612E-08 7.8683
|
|
1450 -14.382380 0.790E-07 0.000145 0.120E-05 0.000001 0.540E-08 8.9090
|
|
1985 -14.382380 0.689E-07 0.000146 0.105E-05 0.000001 0.467E-08 10.0238
|
|
2684 -14.382380 0.598E-07 0.000146 0.918E-06 0.000001 0.405E-08 11.0379
|
|
3434 -14.382380 0.534E-07 0.000146 0.831E-06 0.000001 0.359E-08 12.0672
|
|
4356 -14.382380 0.482E-07 0.000147 0.764E-06 0.000001 0.321E-08 13.0674
|
|
5192 -14.382380 0.441E-07 0.000147 0.702E-06 0.000001 0.293E-08 14.0765
|
|
6229 -14.382380 0.397E-07 0.000146 0.630E-06 0.000001 0.264E-08 15.0954
|
|
7256 -14.382380 0.370E-07 0.000146 0.591E-06 0.000001 0.245E-08 16.1098
|
|
8444 -14.382380 0.343E-07 0.000146 0.549E-06 0.000001 0.227E-08 17.1106
|
|
9722 -14.382380 0.319E-07 0.000146 0.512E-06 0.000001 0.211E-08 18.1304
|
|
11015 -14.382380 0.300E-07 0.000146 0.481E-06 0.000001 0.198E-08 19.1496
|
|
12373 -14.382380 0.283E-07 0.000146 0.453E-06 0.000001 0.187E-08 20.1518
|
|
13778 -14.382380 0.268E-07 0.000146 0.429E-06 0.000001 0.177E-08 21.1582
|
|
15209 -14.382380 0.253E-07 0.000146 0.406E-06 0.000001 0.167E-08 22.1582
|
|
16721 -14.382380 0.241E-07 0.000146 0.387E-06 0.000001 0.159E-08 23.1718
|
|
18210 -14.382380 0.232E-07 0.000146 0.371E-06 0.000001 0.153E-08 24.1778
|
|
19791 -14.382380 0.221E-07 0.000146 0.354E-06 0.000001 0.146E-08 25.1782
|
|
21358 -14.382380 0.212E-07 0.000146 0.339E-06 0.000001 0.141E-08 26.1784
|
|
22952 -14.382380 0.205E-07 0.000146 0.327E-06 0.000001 0.135E-08 27.1784
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.311668 GB ] [ VIRT MEM : 6.158314 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 628.483127 s ] [ CPU TIME: 16961.523852 s ] <<<<< ..
|
|
|
|
* Number of generators 15143
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.311668 GB ] [ VIRT MEM : 6.158314 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 628.506756 s ] [ CPU TIME: 16962.155866 s ] <<<<< ..
|
|
|
|
* Number of selectors 15143
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 15151
|
|
* Number of fragmented tasks 8
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6533263013139368
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.382379 0.128E-05 0.000139 0.209E-04 0.000001 0.830E-07 2.0932
|
|
394 -14.382380 0.143E-06 0.000150 0.233E-05 0.000001 0.939E-08 3.1011
|
|
796 -14.382380 0.962E-07 0.000147 0.154E-05 0.000001 0.637E-08 4.1333
|
|
1515 -14.382380 0.720E-07 0.000148 0.115E-05 0.000001 0.479E-08 5.1497
|
|
2451 -14.382380 0.570E-07 0.000148 0.924E-06 0.000001 0.375E-08 6.1902
|
|
3604 -14.382380 0.472E-07 0.000148 0.763E-06 0.000001 0.310E-08 7.1902
|
|
4960 -14.382380 0.396E-07 0.000148 0.634E-06 0.000001 0.263E-08 8.1910
|
|
6540 -14.382380 0.346E-07 0.000148 0.553E-06 0.000001 0.230E-08 9.1965
|
|
8462 -14.382380 0.304E-07 0.000148 0.485E-06 0.000001 0.202E-08 10.1968
|
|
10561 -14.382380 0.272E-07 0.000148 0.436E-06 0.000001 0.180E-08 11.1968
|
|
12781 -14.382380 0.246E-07 0.000148 0.393E-06 0.000001 0.163E-08 12.1969
|
|
14913 -14.382380 0.229E-07 0.000148 0.365E-06 0.000001 0.152E-08 13.2057
|
|
15035 -14.382380 0.00 0.000148 0.00 0.000001 0.00 13.2489
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.303658 GB ] [ VIRT MEM : 6.150494 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 642.193771 s ] [ CPU TIME: 17325.687805 s ] <<<<< ..
|
|
|
|
* Number of generators 21569
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.303658 GB ] [ VIRT MEM : 6.150494 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 642.219193 s ] [ CPU TIME: 17326.393548 s ] <<<<< ..
|
|
|
|
* Number of selectors 21569
|
|
* pt2_n_tasks_max 3
|
|
* Number of tasks 21585
|
|
* Number of fragmented tasks 8
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6598666110262275
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.380265 0.519E-05 0.000278 0.807E-04 0.000002 0.348E-06 2.4179
|
|
209 -14.380266 0.245E-06 0.000282 0.355E-05 0.000002 0.186E-07 3.4180
|
|
393 -14.380266 0.196E-06 0.000284 0.290E-05 0.000002 0.144E-07 4.4696
|
|
697 -14.380266 0.164E-06 0.000283 0.237E-05 0.000002 0.124E-07 5.4730
|
|
1125 -14.380266 0.133E-06 0.000284 0.191E-05 0.000002 0.101E-07 6.4787
|
|
1810 -14.380266 0.107E-06 0.000284 0.153E-05 0.000002 0.809E-08 7.5984
|
|
2575 -14.380266 0.957E-07 0.000286 0.138E-05 0.000002 0.728E-08 8.6526
|
|
3504 -14.380266 0.815E-07 0.000285 0.121E-05 0.000002 0.610E-08 9.7044
|
|
4524 -14.380266 0.741E-07 0.000286 0.109E-05 0.000002 0.560E-08 10.7044
|
|
5634 -14.380266 0.656E-07 0.000286 0.974E-06 0.000002 0.494E-08 11.7045
|
|
7077 -14.380266 0.580E-07 0.000285 0.864E-06 0.000002 0.437E-08 12.7763
|
|
8626 -14.380266 0.525E-07 0.000285 0.786E-06 0.000002 0.394E-08 13.8482
|
|
10327 -14.380266 0.488E-07 0.000286 0.724E-06 0.000002 0.368E-08 14.8484
|
|
12033 -14.380266 0.455E-07 0.000286 0.675E-06 0.000002 0.344E-08 15.8579
|
|
13807 -14.380266 0.422E-07 0.000286 0.626E-06 0.000002 0.319E-08 16.8583
|
|
15721 -14.380266 0.392E-07 0.000285 0.578E-06 0.000002 0.296E-08 17.8732
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.304722 GB ] [ VIRT MEM : 6.150494 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 660.606984 s ] [ CPU TIME: 17821.594744 s ] <<<<< ..
|
|
|
|
* Number of generators 21567
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.304722 GB ] [ VIRT MEM : 6.150494 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 660.632408 s ] [ CPU TIME: 17822.284285 s ] <<<<< ..
|
|
|
|
* Number of selectors 21567
|
|
* pt2_n_tasks_max 3
|
|
* Number of tasks 21583
|
|
* Number of fragmented tasks 8
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6598646644130349
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.380265 0.520E-05 0.000281 0.808E-04 0.000002 0.348E-06 2.5340
|
|
194 -14.380266 0.259E-06 0.000288 0.386E-05 0.000002 0.193E-07 3.5938
|
|
407 -14.380266 0.195E-06 0.000288 0.292E-05 0.000002 0.143E-07 4.6043
|
|
704 -14.380266 0.164E-06 0.000287 0.239E-05 0.000002 0.124E-07 5.7074
|
|
1216 -14.380266 0.129E-06 0.000288 0.186E-05 0.000002 0.970E-08 6.7075
|
|
1855 -14.380266 0.108E-06 0.000288 0.155E-05 0.000002 0.823E-08 7.7138
|
|
2577 -14.380266 0.961E-07 0.000290 0.138E-05 0.000002 0.730E-08 8.7753
|
|
3509 -14.380266 0.819E-07 0.000289 0.121E-05 0.000002 0.617E-08 9.8051
|
|
4467 -14.380266 0.742E-07 0.000289 0.110E-05 0.000002 0.561E-08 10.8110
|
|
5621 -14.380266 0.653E-07 0.000289 0.968E-06 0.000002 0.492E-08 11.8724
|
|
7043 -14.380266 0.582E-07 0.000289 0.865E-06 0.000002 0.439E-08 12.8807
|
|
8497 -14.380266 0.527E-07 0.000289 0.787E-06 0.000002 0.396E-08 13.8892
|
|
10142 -14.380266 0.491E-07 0.000289 0.730E-06 0.000002 0.372E-08 14.8904
|
|
11869 -14.380266 0.458E-07 0.000289 0.677E-06 0.000002 0.346E-08 15.8928
|
|
13716 -14.380266 0.424E-07 0.000289 0.627E-06 0.000002 0.321E-08 16.8933
|
|
15598 -14.380266 0.393E-07 0.000289 0.579E-06 0.000002 0.297E-08 17.8939
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.310017 GB ] [ VIRT MEM : 6.156769 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 679.051428 s ] [ CPU TIME: 18321.168280 s ] <<<<< ..
|
|
|
|
* Number of generators 15439
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.310017 GB ] [ VIRT MEM : 6.156769 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 679.075059 s ] [ CPU TIME: 18321.800292 s ] <<<<< ..
|
|
|
|
* Number of selectors 15439
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 15446
|
|
* Number of fragmented tasks 7
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.6536144000664353
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.380290 0.130E-04 0.004317 0.209E-03 0.000017 0.828E-06 2.9025
|
|
570 -14.380300 0.120E-06 0.004463 0.175E-05 0.000018 0.979E-08 4.0285
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
1.311830392181843E-006 -2.331678493200733E-010 1.766671239340931E-010
|
|
4.961911444142176E-007 1.839561906489304E-007 -9.271800985007432E-009
|
|
1.131362192681292E-009 5.287283870989377E-007 1.647844729492595E-011
|
|
-4.151956879253369E-007
|
|
-2.331678493200733E-010 1.321358850035413E-006 -1.865291326377252E-010
|
|
2.358714616665824E-010 9.759452552066062E-009 1.906407150903685E-007
|
|
1.121422694671901E-009 -3.146376269327322E-011 2.777354298991930E-011
|
|
5.406020404217855E-010
|
|
1.766671239340931E-010 -1.865291326377252E-010 1.587426224511718E-006
|
|
1.300594401876828E-012 1.961965179156090E-009 1.544519154501533E-009
|
|
-2.181695183209597E-007 1.246255966542323E-009 2.676936189845952E-010
|
|
2.544919341629427E-011
|
|
4.961911444142176E-007 2.358714616665824E-010 1.300594401876828E-012
|
|
1.273419765289210E-006 -1.685360695328731E-010 4.396623077959375E-011
|
|
9.474668137758348E-013 -1.575925981033838E-010 -1.425197428902235E-011
|
|
6.448770242216842E-007
|
|
1.839561906489304E-007 9.759452552066062E-009 1.961965179156090E-009
|
|
-1.685360695328731E-010 8.239144884575566E-007 -8.864303579614812E-010
|
|
-6.064385620828264E-011 2.520979361571625E-011 7.717543636125149E-012
|
|
2.789429911658138E-011
|
|
-9.271800985007432E-009 1.906407150903685E-007 1.544519154501533E-009
|
|
4.396623077959375E-011 -8.864303579614812E-010 8.176563292407194E-007
|
|
-6.147894716407243E-011 1.932429735474935E-011 7.008246709089899E-012
|
|
-6.248266530354029E-010
|
|
1.131362192681292E-009 1.121422694671901E-009 -2.181695183209597E-007
|
|
9.474668137758348E-013 -6.064385620828264E-011 -6.147894716407243E-011
|
|
8.373132417000760E-007 2.184249994503907E-010 -5.927020112252447E-011
|
|
-1.215742061613549E-011
|
|
5.287283870989377E-007 -3.146376269327322E-011 1.246255966542323E-009
|
|
-1.575925981033838E-010 2.520979361571625E-011 1.932429735474935E-011
|
|
2.184249994503907E-010 1.699967301167345E-006 5.802243040599958E-009
|
|
-2.407124064482968E-010
|
|
1.647844729492595E-011 2.777354298991930E-011 2.676936189845952E-010
|
|
-1.425197428902235E-011 7.717543636125149E-012 7.008246709089899E-012
|
|
-5.927020112252447E-011 5.802243040599958E-009 1.721761587716769E-006
|
|
2.569547358180838E-010
|
|
-4.151956879253369E-007 5.406020404217855E-010 2.544919341629427E-011
|
|
6.448770242216842E-007 2.789429911658138E-011 -6.248266530354029E-010
|
|
-1.215742061613549E-011 -2.407124064482968E-010 2.569547358180838E-010
|
|
1.820507919177903E-005
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 3.237595 GB ] [ VIRT MEM : 5.988400 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 683.871964 s ] [ CPU TIME: 18453.501613 s ] <<<<< ..
|
|
|
|
* Number of generators 89821
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.065448 1.065447 1.005303 1.014019
|
|
1.005253 1.005253 1.000000 1.229390 1.229389
|
|
1.001737
|
|
|
|
.. >>>>> [ RES MEM : 3.237595 GB ] [ VIRT MEM : 5.988400 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 683.878370 s ] [ CPU TIME: 18453.680840 s ] <<<<< ..
|
|
|
|
* Number of selectors 89821
|
|
* pt2_n_tasks_max 9
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.065448 1.065447 1.005303 1.014019
|
|
1.005253 1.005253 1.000000 1.229390 1.229389
|
|
1.001737
|
|
* Correlation ratio 0.9995763226677354
|
|
|
|
Summary at N_det = 102023
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
# E -14.55179160 -14.55179138 -14.55178874 -14.41461771 -14.38236972 -14.38236954 -14.38236940 -14.38024528 -14.38024509 -14.38002378
|
|
# Excit. (au) 0.00000000 0.00000023 0.00000286 0.13717389 0.16942188 0.16942206 0.16942221 0.17154632 0.17154651 0.17176782
|
|
# Excit. (eV) 0.00000000 0.00000614 0.00007794 3.73269323 4.61020598 4.61021080 4.61021484 4.66801509 4.66802010 4.67404228
|
|
# PT2 -0.00001621 0.00000003 -0.00001640 0.00000003 -0.00001931 0.00000000 -0.00001555 0.00000003 -0.00001038 0.00000002 -0.00001025 0.00000002 -0.00001048 0.00000000 -0.00002067 0.00000004 -0.00002093 0.00000004 -0.00027641 0.00000011
|
|
# rPT2 -0.00001621 0.00000003 -0.00001640 0.00000003 -0.00001931 0.00000000 -0.00001555 0.00000003 -0.00001038 0.00000002 -0.00001025 0.00000002 -0.00001048 0.00000000 -0.00002067 0.00000004 -0.00002093 0.00000004 -0.00027641 0.00000011
|
|
#
|
|
# E+PT2 -14.55180781 0.00000003 -14.55180777 0.00000003 -14.55180805 0.00000000 -14.41463326 0.00000003 -14.38238010 0.00000002 -14.38237980 0.00000002 -14.38237987 0.00000000 -14.38026594 0.00000004 -14.38026602 0.00000004 -14.38030019 0.00000011
|
|
# E+rPT2 -14.55180781 0.00000003 -14.55180777 0.00000003 -14.55180805 0.00000000 -14.41463326 0.00000003 -14.38238010 0.00000002 -14.38237980 0.00000002 -14.38237987 0.00000000 -14.38026594 0.00000004 -14.38026602 0.00000004 -14.38030019 0.00000011
|
|
# Excit. (au) 0.00000000 0.00000004 0.00000004 0.00000004 -0.00000024 0.00000003 0.13717455 0.00000004 0.16942771 0.00000004 0.16942801 0.00000004 0.16942793 0.00000003 0.17154186 0.00000005 0.17154179 0.00000005 0.17150762 0.00000011
|
|
# Excit. (eV) 0.00000000 0.00000121 0.00000098 0.00000121 -0.00000643 0.00000086 3.73271114 0.00000120 4.61036468 0.00000102 4.61037290 0.00000102 4.61037073 0.00000086 4.66789372 0.00000137 4.66789173 0.00000137 4.66696180 0.00000304
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
|
|
N_det = 102023
|
|
N_states = 10
|
|
N_sop = 32657
|
|
|
|
* State 1
|
|
< S^2 > = 2.00000038411894
|
|
E = -14.5517916009216
|
|
Variance = 2.265547987605589E-004 +/- 4.921184011050665E-007
|
|
PT norm = 1.145351645645058E-003 +/- 9.682935994051323E-007
|
|
PT2 = -1.620866211438461E-005 +/- 3.153992626011852E-008
|
|
rPT2 = -1.620864085139692E-005 +/- 3.153988488513897E-008
|
|
E+PT2 = -14.5518078095837 +/- 3.153992626011852E-008
|
|
E+rPT2 = -14.5518078095624 +/- 3.153988488513897E-008
|
|
|
|
* State 2
|
|
< S^2 > = 1.99999993014577
|
|
E = -14.5517913751263
|
|
Variance = 2.299662020161965E-004 +/- 4.941282922533820E-007
|
|
PT norm = 1.149503740766168E-003 +/- 9.649872653719550E-007
|
|
PT2 = -1.639840864186338E-005 +/- 3.155692362394502E-008
|
|
rPT2 = -1.639838697370962E-005 +/- 3.155688192597980E-008
|
|
E+PT2 = -14.5518077735349 +/- 3.155692362394502E-008
|
|
E+rPT2 = -14.5518077735133 +/- 3.155688192597980E-008
|
|
|
|
* State 3
|
|
< S^2 > = 2.00000004184981
|
|
E = -14.5517887367895
|
|
Variance = 2.652016954581650E-004 +/- 0.000000000000000E+000
|
|
PT norm = 1.259931039585786E-003 +/- 0.000000000000000E+000
|
|
PT2 = -1.930924491048980E-005 +/- 0.000000000000000E+000
|
|
rPT2 = -1.930921425853671E-005 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.5518080460344 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.5518080460037 +/- 0.000000000000000E+000
|
|
|
|
* State 4
|
|
< S^2 > = 2.00000021077600
|
|
E = -14.4146177071833
|
|
Variance = 2.140284367906596E-004 +/- 4.988074511407542E-007
|
|
PT norm = 1.128459022423592E-003 +/- 8.966281103559888E-007
|
|
PT2 = -1.555046031258868E-005 +/- 3.097851892787797E-008
|
|
rPT2 = -1.555044051035038E-005 +/- 3.097847947926991E-008
|
|
E+PT2 = -14.4146332576436 +/- 3.097851892787797E-008
|
|
E+rPT2 = -14.4146332576238 +/- 3.097847947926991E-008
|
|
|
|
* State 5
|
|
< S^2 > = 1.99999907476440
|
|
E = -14.3823697206699
|
|
Variance = 1.475652677267369E-004 +/- 3.235336210595927E-007
|
|
PT norm = 9.076973551011133E-004 +/- 7.369448670476599E-007
|
|
PT2 = -1.037675276106622E-005 +/- 2.022982433747309E-008
|
|
rPT2 = -1.037674421151632E-005 +/- 2.022980766984145E-008
|
|
E+PT2 = -14.3823800974226 +/- 2.022982433747309E-008
|
|
E+rPT2 = -14.3823800974141 +/- 2.022980766984145E-008
|
|
|
|
* State 6
|
|
< S^2 > = 1.99999918663465
|
|
E = -14.3823695437356
|
|
Variance = 1.455966462791223E-004 +/- 3.264992516329737E-007
|
|
PT norm = 9.042435121363711E-004 +/- 7.482771145596895E-007
|
|
PT2 = -1.025142092626266E-005 +/- 2.043676044613520E-008
|
|
rPT2 = -1.025141254413030E-005 +/- 2.043674373590233E-008
|
|
E+PT2 = -14.3823797951566 +/- 2.043676044613520E-008
|
|
E+rPT2 = -14.3823797951482 +/- 2.043674373590233E-008
|
|
|
|
* State 7
|
|
< S^2 > = 1.99999914212332
|
|
E = -14.3823693950827
|
|
Variance = 1.475589009746814E-004 +/- 0.000000000000000E+000
|
|
PT norm = 9.150482182377473E-004 +/- 0.000000000000000E+000
|
|
PT2 = -1.047986741712238E-005 +/- 0.000000000000000E+000
|
|
rPT2 = -1.047985864219796E-005 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3823798749501 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3823798749413 +/- 0.000000000000000E+000
|
|
|
|
* State 8
|
|
< S^2 > = 1.99999991696174
|
|
E = -14.3802452761704
|
|
Variance = 2.852347885866871E-004 +/- 5.763638133095180E-007
|
|
PT norm = 1.303827941550320E-003 +/- 1.132720207191905E-006
|
|
PT2 = -2.066858683959858E-005 +/- 3.906517158324519E-008
|
|
rPT2 = -2.066855170373652E-005 +/- 3.906510517384377E-008
|
|
E+PT2 = -14.3802659447572 +/- 3.906517158324519E-008
|
|
E+rPT2 = -14.3802659447221 +/- 3.906510517384377E-008
|
|
|
|
* State 9
|
|
< S^2 > = 1.99999951863213
|
|
E = -14.3802450918975
|
|
Variance = 2.885949341096943E-004 +/- 5.780807163301036E-007
|
|
PT norm = 1.312159132009822E-003 +/- 1.131413779279451E-006
|
|
PT2 = -2.092601063927827E-005 +/- 3.922892355072577E-008
|
|
rPT2 = -2.092597460973900E-005 +/- 3.922885600798837E-008
|
|
E+PT2 = -14.3802660179082 +/- 3.922892355072577E-008
|
|
E+rPT2 = -14.3802660178721 +/- 3.922885600798837E-008
|
|
|
|
* State 10
|
|
< S^2 > = 1.99999909751371
|
|
E = -14.3800237808378
|
|
Variance = 4.463939916924641E-003 +/- 1.574397041817641E-006
|
|
PT norm = 4.266741050471545E-003 +/- 1.017075367277998E-006
|
|
PT2 = -2.764113244659875E-004 +/- 1.072646489269909E-007
|
|
rPT2 = -2.764062924675440E-004 +/- 1.072626962011123E-007
|
|
E+PT2 = -14.3803001921622 +/- 1.072646489269909E-007
|
|
E+rPT2 = -14.3803001871302 +/- 1.072626962011123E-007
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 2.257953006790103E-007 6.144205486519951E-006
|
|
Delta E = 2.864132126134677E-006 7.793703531736350E-005
|
|
Delta E = 0.137173893738264 3.73269323134455
|
|
Delta E = 0.169421880251702 4.61020598324526
|
|
Delta E = 0.169422057185955 4.61021079787338
|
|
Delta E = 0.169422205838913 4.61021484292799
|
|
Delta E = 0.171546324751217 4.66801508516400
|
|
Delta E = 0.171546509024070 4.66802009948570
|
|
Delta E = 0.171767820083836 4.67404228251410
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 3.604877264140008E-008 9.809374507774698E-007
|
|
Delta E = -2.364506705293534E-007 -6.434152981877472E-006
|
|
Delta E = 0.137174551940066 3.73271114193483
|
|
Delta E = 0.169427712161055 4.61036467764384
|
|
Delta E = 0.169428014427142 4.61037290272622
|
|
Delta E = 0.169427934633610 4.61037073143276
|
|
Delta E = 0.171541864826491 4.66789372438330
|
|
Delta E = 0.171541791675545 4.66789173384388
|
|
Delta E = 0.171507617421484 4.66696180466171
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 3.604917780378783E-008 9.809484758119069E-007
|
|
Delta E = -2.364412815676316E-007 -6.433897495116010E-006
|
|
Delta E = 0.137174551938605 3.73271114189509
|
|
Delta E = 0.169427712148342 4.61036467729789
|
|
Delta E = 0.169428014414261 4.61037290237571
|
|
Delta E = 0.169427934621122 4.61037073109294
|
|
Delta E = 0.171541864840364 4.66789372476080
|
|
Delta E = 0.171541791690311 4.66789173424569
|
|
Delta E = 0.171507622432220 4.66696194101082
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3757749610716
|
|
Vee = 4.31358205444046
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5104013057095
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3757803737278
|
|
Vee = 4.31358263362167
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5104063649798
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3757810462172
|
|
Vee = 4.31359033724243
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5104019721853
|
|
|
|
State 4
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.5303578730168
|
|
Vee = 3.74040182714115
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3753383386924
|
|
|
|
State 5
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3732195336412
|
|
Vee = 3.65167376238100
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3391760505903
|
|
|
|
State 6
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3732175432166
|
|
Vee = 3.65167299690489
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3391750025761
|
|
|
|
State 7
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3733042429385
|
|
Vee = 3.65173017556043
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3392046722954
|
|
|
|
State 8
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9380372537882
|
|
Vee = 4.21912345802448
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3386685195934
|
|
|
|
State 9
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9380032090560
|
|
Vee = 4.21912290454945
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3386352126090
|
|
|
|
State 10
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9381462376643
|
|
Vee = 4.22026558493772
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3378568718888
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0001 -14.55180667
|
|
-0.0003 -14.55180712
|
|
-0.0000 -14.55035457
|
|
-0.0000 -14.54898861
|
|
-0.0455 -14.54990185
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0001 -14.55180646 0.00000021 0.00000575
|
|
-0.0003 -14.55180735 -0.00000023 -0.00000619
|
|
-0.0040 -14.55181442 -0.00145985 -0.03972451
|
|
-0.0066 -14.55181073 -0.00282211 -0.07679364
|
|
-0.0482 -14.55151259 -0.00161075 -0.04383063
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0001 -14.55180649 0.00000017 0.00000475
|
|
-0.0003 -14.55180740 -0.00000028 -0.00000754
|
|
-0.0035 -14.55183860 -0.00148404 -0.04038270
|
|
-0.0066 -14.55174198 -0.00275337 -0.07492292
|
|
-0.0482 -14.55140771 -0.00150586 -0.04097652
|
|
=========== =================== =================== ===================
|
|
|
|
State 4
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0001 -14.41463248 0.13717419 3.73270132
|
|
-0.0003 -14.41463318 0.13717394 3.73269440
|
|
-0.0019 -14.41466383 0.13569074 3.69233462
|
|
-0.0051 -14.41458951 0.13439910 3.65718726
|
|
-0.0424 -14.41429144 0.13561041 3.69014862
|
|
=========== =================== =================== ===================
|
|
|
|
State 5
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.38237950 0.16942717 4.61034989
|
|
-0.0002 -14.38237990 0.16942722 4.61035139
|
|
-0.0012 -14.38239288 0.16796169 4.57047217
|
|
-0.0042 -14.38235008 0.16663853 4.53446711
|
|
-0.0413 -14.38216476 0.16773709 4.56436057
|
|
=========== =================== =================== ===================
|
|
|
|
State 6
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.38237907 0.16942760 4.61036154
|
|
-0.0002 -14.38238012 0.16942700 4.61034528
|
|
-0.0013 -14.38239706 0.16795750 4.57035824
|
|
-0.0044 -14.38233844 0.16665017 4.53478391
|
|
-0.0418 -14.38213354 0.16776831 4.56520999
|
|
=========== =================== =================== ===================
|
|
|
|
State 7
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.38237927 0.16942740 4.61035626
|
|
-0.0002 -14.38237971 0.16942741 4.61035655
|
|
-0.0013 -14.38240018 0.16795439 4.57027349
|
|
-0.0043 -14.38234045 0.16664816 4.53472931
|
|
-0.0418 -14.38212382 0.16777803 4.56547448
|
|
=========== =================== =================== ===================
|
|
|
|
State 8
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0001 -14.38026448 0.17154219 4.66790264
|
|
-0.0029 -14.38026698 0.17154014 4.66784671
|
|
-0.0034 -14.38026614 0.17008843 4.62834364
|
|
-0.0062 -14.38024404 0.16874458 4.59177561
|
|
-0.0515 -14.37998986 0.16991199 4.62354242
|
|
=========== =================== =================== ===================
|
|
|
|
State 9
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0001 -14.38026456 0.17154211 4.66790040
|
|
-0.0029 -14.38026688 0.17154024 4.66784957
|
|
-0.0034 -14.38026607 0.17008850 4.62834552
|
|
-0.0062 -14.38024464 0.16874398 4.59175924
|
|
-0.0515 -14.37999218 0.16990967 4.62347948
|
|
=========== =================== =================== ===================
|
|
|
|
State 10
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0409 -14.38025786 0.17154881 4.66808274
|
|
-0.0004 -14.35886891 0.19293820 5.25011799
|
|
-0.0023 -14.35128580 0.19906877 5.41693913
|
|
-0.0059 -14.34691931 0.20206930 5.49858782
|
|
-0.0414 -14.34810403 0.20179782 5.49120050
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 33055
|
|
* Number of unique beta determinants 103
|
|
|
|
.. >>>>> [ RES MEM : 3.345963 GB ] [ VIRT MEM : 6.100807 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 742.923676 s ] [ CPU TIME: 20080.250316 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 10
|
|
* Number of states in diagonalization 40
|
|
* Number of determinants 247989
|
|
* Number of threads for diagonalization 28
|
|
* Memory(Gb) 3.525398612022400
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
0 -14.3957060357 2.000989 0.138E+00 -14.3749600858 2.000433 0.491E-01 -14.3747577088 2.000440 0.139E+00 -14.3732606857 2.000484 0.129E+00 -14.3681264993 2.000495 0.374E-02 -14.2141802754 2.000019 0.301E+01 -14.2140360955 2.000117 0.311E+01 -14.1968678649 2.000726 0.654E+01 -14.1923487387 2.000015 0.360E+00 -14.0448202231 2.000018 0.327E+01
|
|
1 -14.5215239015 2.000535 0.247E+01 -14.4942333062 2.000467 0.658E+01 -14.4809147128 2.001103 0.123E+02 -14.4110611110 2.000056 0.146E+00 -14.3810313738 2.000047 0.821E-01 -14.3792659958 2.000035 0.985E-02 -14.3788262023 2.000084 0.109E+01 -14.3767152129 2.000267 0.228E+01 -14.2368863164 2.000025 0.411E+00 -14.2274339654 2.000278 0.628E+01
|
|
2 -14.5492040696 2.000047 0.643E-03 -14.5470029254 2.000041 0.176E-02 -14.5452740399 2.000086 0.214E-02 -14.4140336546 2.000014 0.220E-03 -14.3821999480 2.000007 0.458E-04 -14.3819883780 2.000016 0.460E-03 -14.3818210484 2.000015 0.763E-02 -14.3801141494 2.000004 0.111E-03 -14.3706238736 2.000298 0.603E-02 -14.3474120046 2.000014 0.378E-01
|
|
3 -14.5513638300 2.000006 0.141E-03 -14.5509352971 2.000009 0.313E-03 -14.5504898282 2.000015 0.372E-03 -14.4144697113 2.000001 0.643E-04 -14.3823411558 2.000001 0.104E-04 -14.3823244581 2.000002 0.468E-04 -14.3823013726 2.000001 0.613E-04 -14.3802343555 2.000001 0.715E-05 -14.3791030655 2.000027 0.557E-03 -14.3775889756 2.000002 0.703E-03
|
|
4 -14.5516897338 2.000001 0.162E-04 -14.5516346703 2.000001 0.288E-04 -14.5514029840 2.000003 0.619E-04 -14.4145532435 2.000000 0.166E-04 -14.3823686918 2.000000 0.216E-05 -14.3823645957 2.000000 0.322E-05 -14.3823628661 2.000000 0.377E-05 -14.3802554220 2.000000 0.123E-05 -14.3800281909 2.000003 0.118E-03 -14.3798342431 2.000000 0.171E-03
|
|
5 -14.5517692719 2.000000 0.550E-05 -14.5517563589 2.000000 0.721E-05 -14.5516451388 2.000001 0.166E-04 -14.4145973447 2.000000 0.577E-05 -14.3823754935 2.000000 0.378E-06 -14.3823738995 2.000000 0.831E-06 -14.3823716148 2.000000 0.661E-06 -14.3802586430 2.000000 0.289E-06 -14.3801929089 2.000001 0.159E-04 -14.3801281785 2.000000 0.273E-04
|
|
6 -14.5517918005 2.000000 0.160E-05 -14.5517857929 2.000000 0.225E-05 -14.5517313709 2.000000 0.587E-05 -14.4146179352 2.000000 0.201E-05 -14.3823769631 2.000000 0.107E-06 -14.3823760729 2.000000 0.264E-06 -14.3823747977 2.000000 0.232E-06 -14.3802594522 2.000000 0.103E-06 -14.3802362274 2.000000 0.425E-05 -14.3802125897 2.000000 0.696E-05
|
|
7 -14.5517992019 2.000000 0.478E-06 -14.5517963452 2.000000 0.835E-06 -14.5517651690 2.000000 0.313E-05 -14.4146248311 2.000000 0.806E-06 -14.3823773770 2.000000 0.345E-07 -14.3823768004 2.000000 0.725E-07 -14.3823761182 2.000000 0.124E-06 -14.3802597763 2.000000 0.368E-07 -14.3802491152 2.000000 0.161E-05 -14.3802397644 2.000000 0.357E-05
|
|
8 -14.5518016016 2.000000 0.181E-06 -14.5518000284 2.000000 0.314E-06 -14.5517822788 2.000000 0.193E-05 -14.4146273805 2.000000 0.298E-06 -14.3823775181 2.000000 0.149E-07 -14.3823770842 2.000000 0.334E-07 -14.3823767223 2.000000 0.650E-07 -14.3802599065 2.000000 0.112E-07 -14.3802548259 2.000000 0.776E-06 -14.3802512060 2.000000 0.133E-05
|
|
9 -14.5518025279 2.000000 0.887E-07 -14.5518017898 2.000000 0.131E-06 -14.5517937599 2.000000 0.115E-05 -14.4146285722 2.000000 0.133E-06 -14.3823775711 2.000000 0.627E-08 -14.3823772072 2.000000 0.121E-07 -14.3823770851 2.000000 0.357E-07 -14.3802599502 2.000000 0.362E-08 -14.3802574599 2.000000 0.366E-06 -14.3802562111 2.000000 0.510E-06
|
|
10 -14.5518029593 2.000000 0.300E-07 -14.5518026204 2.000000 0.536E-07 -14.5517999793 2.000000 0.397E-06 -14.4146291150 2.000000 0.737E-07 -14.3823775990 2.000000 0.216E-08 -14.3823772868 2.000000 0.163E-07 -14.3823772669 2.000000 0.616E-08 -14.3802599615 2.000000 0.110E-08 -14.3802587298 2.000000 0.195E-06 -14.3802582644 2.000000 0.284E-06
|
|
11 -14.5518031269 2.000000 0.119E-07 -14.5518029547 2.000000 0.215E-07 -14.5518022763 2.000000 0.150E-06 -14.4146294169 2.000000 0.300E-07 -14.3823776117 2.000000 0.100E-08 -14.3823773838 2.000000 0.818E-08 -14.3823772996 2.000000 0.273E-08 -14.3802599651 2.000000 0.282E-09 -14.3802595442 2.000000 0.116E-06 -14.3802593749 2.000000 0.139E-06
|
|
12 -14.5518031849 2.000000 0.387E-08 -14.5518030834 2.000000 0.757E-08 -14.5518029342 2.000000 0.393E-07 -14.4146295463 2.000000 0.110E-07 -14.3823776172 2.000000 0.430E-09 -14.3823774292 2.000000 0.405E-08 -14.3823773149 2.000000 0.111E-08 -14.3802599965 2.000000 0.537E-07 -14.3802599714 2.000000 0.506E-07 -14.3802599630 2.000000 0.195E-07
|
|
13 -14.5518032123 2.000000 0.303E-08 -14.5518031433 2.000000 0.911E-08 -14.5518031255 2.000000 0.320E-08 -14.4146295913 2.000000 0.395E-08 -14.3823776195 2.000000 0.175E-09 -14.3823774495 2.000000 0.165E-08 -14.3823773205 2.000000 0.411E-09 -14.3802602312 2.000000 0.206E-07 -14.3802601566 2.000000 0.191E-07 -14.3802599662 2.000000 0.320E-10
|
|
14 -14.5518032401 2.000000 0.397E-08 -14.5518031891 2.000000 0.170E-08 -14.5518031416 2.000000 0.998E-09 -14.4146296063 2.000000 0.141E-08 -14.3823776203 2.000000 0.504E-10 -14.3823774573 2.000000 0.607E-09 -14.3823773223 2.000000 0.120E-09 -14.3802603279 2.000000 0.707E-08 -14.3802602225 2.000000 0.638E-08 -14.3802599664 2.000000 0.775E-11
|
|
1 -14.5518032034 1.999999 0.152E-08 -14.5518032487 2.000000 0.126E-08 -14.5518031464 2.000000 0.497E-09 -14.4146296103 2.000001 0.693E-09 -14.3823776205 1.999999 0.242E-10 -14.3823774597 2.000001 0.451E-09 -14.3823773227 2.000001 0.812E-10 -14.3802603489 2.000000 0.309E-08 -14.3802602389 2.000000 0.310E-08 -14.3802599664 2.000000 0.350E-11
|
|
2 -14.5518032276 1.999999 0.120E-08 -14.5518032426 2.000000 0.423E-09 -14.5518031498 2.000000 0.238E-09 -14.4146296127 2.000001 0.189E-08 -14.3823776206 1.999999 0.611E-10 -14.3823774614 2.000001 0.250E-08 -14.3823773229 2.000001 0.305E-09 -14.3802603597 2.000000 0.181E-08 -14.3802602475 2.000000 0.284E-08 -14.3802599664 2.000000 0.751E-11
|
|
3 -14.5518032407 1.999999 0.830E-09 -14.5518032386 2.000000 0.193E-09 -14.5518031515 2.000000 0.157E-09 -14.4146296137 2.000001 0.175E-08 -14.3823776206 1.999999 0.252E-09 -14.3823774623 2.000001 0.117E-08 -14.3823773230 2.000001 0.456E-09 -14.3802603644 2.000000 0.150E-08 -14.3802602509 2.000000 0.717E-08 -14.3802599664 2.000000 0.206E-10
|
|
4 -14.5518032460 1.999999 0.367E-09 -14.5518032371 2.000000 0.830E-10 -14.5518031523 2.000000 0.709E-10 -14.4146296141 2.000001 0.107E-09 -14.3823776207 1.999999 0.401E-10 -14.3823774628 2.000001 0.309E-09 -14.3823773231 2.000001 0.537E-10 -14.3802603662 2.000000 0.406E-09 -14.3802602520 2.000000 0.106E-08 -14.3802599664 2.000000 0.173E-10
|
|
5 -14.5518032480 1.999999 0.120E-09 -14.5518032366 2.000000 0.250E-10 -14.5518031526 2.000000 0.329E-10 -14.4146296143 2.000001 0.290E-10 -14.3823776207 1.999999 0.330E-11 -14.3823774631 2.000001 0.499E-10 -14.3823773231 2.000001 0.753E-11 -14.3802603670 2.000000 0.133E-09 -14.3802602525 2.000000 0.166E-09 -14.3802599664 2.000000 0.814E-12
|
|
6 -14.5518032488 1.999999 0.461E-10 -14.5518032363 2.000000 0.921E-11 -14.5518031528 2.000000 0.128E-10 -14.4146296144 2.000001 0.882E-11 -14.3823776207 1.999999 0.524E-12 -14.3823774632 2.000001 0.173E-10 -14.3823773231 2.000001 0.255E-11 -14.3802603673 2.000000 0.597E-10 -14.3802602528 2.000000 0.481E-10 -14.3802599664 2.000000 0.959E-13
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 6.825214 GB ] [ VIRT MEM : 9.548679 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2079.787080 s ] [ CPU TIME: 56884.415308 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.865871 GB ] [ VIRT MEM : 6.589062 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2079.796638 s ] [ CPU TIME: 56884.682923 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -14.55180324881234
|
|
* S^2 of state 1 1.999999496640275
|
|
* Energy of state 2 -14.55180323634162
|
|
* S^2 of state 2 2.000000383143366
|
|
* Energy of state 3 -14.55180315277798
|
|
* S^2 of state 3 2.000000063519462
|
|
* Energy of state 4 -14.41462961435875
|
|
* S^2 of state 4 2.000000851731002
|
|
* Energy of state 5 -14.38237762066337
|
|
* S^2 of state 5 1.999998973264763
|
|
* Energy of state 6 -14.38237746318946
|
|
* S^2 of state 6 2.000000568709297
|
|
* Energy of state 7 -14.38237732314548
|
|
* S^2 of state 7 2.000000570343186
|
|
* Energy of state 8 -14.38026036734543
|
|
* S^2 of state 8 1.999999729220987
|
|
* Energy of state 9 -14.38026025279068
|
|
* S^2 of state 9 2.000000254487814
|
|
* Energy of state 10 -14.38025996643844
|
|
* S^2 of state 10 1.999999916063841
|
|
* Saved determinants 247989
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 3.424870 GB ] [ VIRT MEM : 6.148460 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2084.569428 s ] [ CPU TIME: 56917.932200 s ] <<<<< ..
|
|
|
|
* Number of generators 215174
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.174837 1.176520 1.007601 1.014047
|
|
1.001053 1.000000 1.001053 1.004387 1.004388
|
|
1.002284
|
|
|
|
.. >>>>> [ RES MEM : 3.372421 GB ] [ VIRT MEM : 6.097393 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2084.697459 s ] [ CPU TIME: 56921.503757 s ] <<<<< ..
|
|
|
|
* Number of selectors 215174
|
|
* pt2_n_tasks_max 12
|
|
* PT2 Energy denominator -14.55180324881234
|
|
* PT2 Energy denominator -14.55180323634162
|
|
* PT2 Energy denominator -14.55180315277798
|
|
* PT2 Energy denominator -14.41462961435875
|
|
* PT2 Energy denominator -14.38237762066337
|
|
* PT2 Energy denominator -14.38237746318946
|
|
* PT2 Energy denominator -14.38237732314548
|
|
* PT2 Energy denominator -14.38026036734543
|
|
* PT2 Energy denominator -14.38026025279068
|
|
* PT2 Energy denominator -14.38025996643844
|
|
|
|
.. >>>>> [ RES MEM : 3.994125 GB ] [ VIRT MEM : 6.727486 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2085.097802 s ] [ CPU TIME: 56929.785921 s ] <<<<< ..
|
|
|
|
* Number of generators 89540
|
|
* Number of comb teeth 4
|
|
|
|
.. >>>>> [ RES MEM : 3.994125 GB ] [ VIRT MEM : 6.727486 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2085.149710 s ] [ CPU TIME: 56931.233374 s ] <<<<< ..
|
|
|
|
* Number of selectors 89540
|
|
* pt2_n_tasks_max 9
|
|
* Number of tasks 89718
|
|
* Number of fragmented tasks 29
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 1.071645937114954
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.551806 0.706E-06 0.000042 0.110E-04 0.000000 0.520E-07 4.1517
|
|
7 -14.551806 0.288E-06 0.000041 0.389E-05 0.000000 0.259E-07 5.1553
|
|
18 -14.551806 0.227E-06 0.000041 0.360E-05 0.000000 0.159E-07 6.4859
|
|
41 -14.551806 0.130E-06 0.000041 0.203E-05 0.000000 0.924E-08 7.6071
|
|
69 -14.551806 0.133E-06 0.000045 0.220E-05 0.000000 0.865E-08 8.8398
|
|
111 -14.551806 0.100E-06 0.000045 0.161E-05 0.000000 0.687E-08 9.8479
|
|
165 -14.551807 0.135E-06 0.000050 0.257E-05 0.000000 0.788E-08 11.1499
|
|
252 -14.551807 0.103E-06 0.000050 0.190E-05 0.000000 0.621E-08 12.3685
|
|
299 -14.551807 0.947E-07 0.000049 0.171E-05 0.000000 0.579E-08 13.3736
|
|
377 -14.551806 0.802E-07 0.000048 0.143E-05 0.000000 0.496E-08 14.5977
|
|
477 -14.551806 0.705E-07 0.000048 0.122E-05 0.000000 0.449E-08 15.7545
|
|
498 -14.551806 0.682E-07 0.000048 0.118E-05 0.000000 0.436E-08 16.8334
|
|
667 -14.551807 0.583E-07 0.000049 0.101E-05 0.000000 0.375E-08 18.2098
|
|
749 -14.551807 0.626E-07 0.000050 0.109E-05 0.000000 0.391E-08 19.2145
|
|
927 -14.551807 0.563E-07 0.000050 0.101E-05 0.000000 0.348E-08 20.8942
|
|
1062 -14.551807 0.545E-07 0.000051 0.960E-06 0.000000 0.339E-08 21.8977
|
|
1224 -14.551807 0.493E-07 0.000051 0.863E-06 0.000000 0.308E-08 22.9070
|
|
1391 -14.551807 0.460E-07 0.000050 0.810E-06 0.000000 0.286E-08 23.9415
|
|
1497 -14.551807 0.443E-07 0.000050 0.778E-06 0.000000 0.276E-08 25.0289
|
|
1707 -14.551807 0.412E-07 0.000050 0.719E-06 0.000000 0.259E-08 26.2490
|
|
1876 -14.551807 0.399E-07 0.000050 0.692E-06 0.000000 0.251E-08 27.3562
|
|
2166 -14.551807 0.382E-07 0.000050 0.653E-06 0.000000 0.242E-08 28.7557
|
|
2450 -14.551807 0.350E-07 0.000050 0.596E-06 0.000000 0.223E-08 29.8740
|
|
2621 -14.551807 0.334E-07 0.000050 0.570E-06 0.000000 0.213E-08 30.9915
|
|
2896 -14.551807 0.313E-07 0.000050 0.532E-06 0.000000 0.200E-08 32.0012
|
|
3102 -14.551807 0.298E-07 0.000050 0.506E-06 0.000000 0.191E-08 33.1730
|
|
3408 -14.551807 0.292E-07 0.000050 0.494E-06 0.000000 0.187E-08 34.1957
|
|
3534 -14.551807 0.284E-07 0.000050 0.481E-06 0.000000 0.182E-08 35.2422
|
|
3881 -14.551807 0.277E-07 0.000050 0.478E-06 0.000000 0.174E-08 36.3772
|
|
4195 -14.551807 0.265E-07 0.000050 0.457E-06 0.000000 0.167E-08 37.3793
|
|
4485 -14.551807 0.260E-07 0.000050 0.448E-06 0.000000 0.164E-08 38.4902
|
|
4725 -14.551807 0.253E-07 0.000050 0.434E-06 0.000000 0.159E-08 39.4913
|
|
4998 -14.551807 0.243E-07 0.000050 0.416E-06 0.000000 0.153E-08 40.4914
|
|
5337 -14.551807 0.234E-07 0.000050 0.403E-06 0.000000 0.148E-08 41.5609
|
|
5677 -14.551807 0.226E-07 0.000050 0.389E-06 0.000000 0.143E-08 42.5780
|
|
5975 -14.551807 0.220E-07 0.000050 0.379E-06 0.000000 0.139E-08 43.7167
|
|
6294 -14.551807 0.214E-07 0.000050 0.368E-06 0.000000 0.135E-08 44.9131
|
|
6782 -14.551807 0.206E-07 0.000050 0.356E-06 0.000000 0.130E-08 45.9174
|
|
7111 -14.551807 0.201E-07 0.000050 0.347E-06 0.000000 0.127E-08 46.9219
|
|
7384 -14.551807 0.201E-07 0.000050 0.347E-06 0.000000 0.126E-08 47.9883
|
|
7694 -14.551807 0.196E-07 0.000050 0.336E-06 0.000000 0.123E-08 49.1480
|
|
8236 -14.551807 0.187E-07 0.000050 0.321E-06 0.000000 0.118E-08 50.6712
|
|
8666 -14.551807 0.184E-07 0.000050 0.315E-06 0.000000 0.116E-08 51.7279
|
|
8967 -14.551807 0.180E-07 0.000050 0.308E-06 0.000000 0.114E-08 52.7280
|
|
9424 -14.551807 0.177E-07 0.000050 0.303E-06 0.000000 0.111E-08 53.7750
|
|
9776 -14.551807 0.175E-07 0.000050 0.301E-06 0.000000 0.110E-08 54.9808
|
|
10274 -14.551807 0.170E-07 0.000050 0.292E-06 0.000000 0.107E-08 56.0328
|
|
10707 -14.551807 0.166E-07 0.000050 0.285E-06 0.000000 0.105E-08 57.0406
|
|
11121 -14.551807 0.164E-07 0.000050 0.283E-06 0.000000 0.103E-08 58.1170
|
|
11532 -14.551807 0.161E-07 0.000050 0.279E-06 0.000000 0.101E-08 59.1234
|
|
11945 -14.551807 0.159E-07 0.000050 0.276E-06 0.000000 0.995E-09 60.1713
|
|
12396 -14.551807 0.156E-07 0.000050 0.270E-06 0.000000 0.975E-09 61.1913
|
|
12788 -14.551807 0.155E-07 0.000050 0.268E-06 0.000000 0.965E-09 62.3221
|
|
13295 -14.551807 0.154E-07 0.000050 0.267E-06 0.000000 0.954E-09 63.3738
|
|
13727 -14.551807 0.151E-07 0.000050 0.262E-06 0.000000 0.936E-09 64.4061
|
|
14121 -14.551807 0.148E-07 0.000050 0.258E-06 0.000000 0.920E-09 65.4194
|
|
14543 -14.551807 0.145E-07 0.000050 0.253E-06 0.000000 0.904E-09 66.4204
|
|
14959 -14.551807 0.143E-07 0.000050 0.249E-06 0.000000 0.890E-09 67.4264
|
|
15331 -14.551807 0.141E-07 0.000050 0.246E-06 0.000000 0.879E-09 68.4375
|
|
15785 -14.551807 0.139E-07 0.000050 0.241E-06 0.000000 0.863E-09 69.6644
|
|
16350 -14.551807 0.136E-07 0.000050 0.236E-06 0.000000 0.845E-09 70.7094
|
|
16778 -14.551807 0.134E-07 0.000050 0.234E-06 0.000000 0.836E-09 71.7420
|
|
17231 -14.551807 0.132E-07 0.000050 0.230E-06 0.000000 0.824E-09 72.8500
|
|
17719 -14.551807 0.131E-07 0.000050 0.228E-06 0.000000 0.813E-09 73.8704
|
|
18179 -14.551807 0.129E-07 0.000050 0.224E-06 0.000000 0.801E-09 74.9262
|
|
18657 -14.551807 0.126E-07 0.000050 0.220E-06 0.000000 0.788E-09 76.0165
|
|
19124 -14.551807 0.125E-07 0.000050 0.217E-06 0.000000 0.779E-09 77.0533
|
|
19603 -14.551807 0.123E-07 0.000050 0.214E-06 0.000000 0.768E-09 78.1407
|
|
20136 -14.551807 0.121E-07 0.000050 0.211E-06 0.000000 0.757E-09 79.2284
|
|
20607 -14.551807 0.121E-07 0.000050 0.210E-06 0.000000 0.756E-09 80.2547
|
|
21127 -14.551807 0.120E-07 0.000050 0.207E-06 0.000000 0.747E-09 81.2652
|
|
21619 -14.551807 0.119E-07 0.000050 0.206E-06 0.000000 0.741E-09 82.2889
|
|
22067 -14.551807 0.117E-07 0.000050 0.203E-06 0.000000 0.732E-09 83.2903
|
|
22547 -14.551807 0.116E-07 0.000050 0.200E-06 0.000000 0.724E-09 84.3664
|
|
23056 -14.551807 0.114E-07 0.000050 0.198E-06 0.000000 0.716E-09 85.3956
|
|
23484 -14.551807 0.114E-07 0.000050 0.197E-06 0.000000 0.712E-09 86.3957
|
|
23969 -14.551807 0.113E-07 0.000050 0.195E-06 0.000000 0.705E-09 87.4131
|
|
24469 -14.551807 0.111E-07 0.000050 0.192E-06 0.000000 0.698E-09 88.4150
|
|
24956 -14.551807 0.110E-07 0.000050 0.190E-06 0.000000 0.689E-09 89.4285
|
|
25454 -14.551807 0.109E-07 0.000050 0.188E-06 0.000000 0.683E-09 90.4351
|
|
25916 -14.551807 0.108E-07 0.000050 0.186E-06 0.000000 0.675E-09 91.5189
|
|
26454 -14.551807 0.107E-07 0.000050 0.184E-06 0.000000 0.668E-09 92.5644
|
|
26959 -14.551807 0.106E-07 0.000050 0.183E-06 0.000000 0.662E-09 93.5663
|
|
27482 -14.551807 0.104E-07 0.000050 0.180E-06 0.000000 0.654E-09 94.5686
|
|
27943 -14.551807 0.104E-07 0.000050 0.179E-06 0.000000 0.649E-09 95.5943
|
|
28439 -14.551807 0.103E-07 0.000050 0.177E-06 0.000000 0.644E-09 96.6017
|
|
28945 -14.551807 0.102E-07 0.000050 0.175E-06 0.000000 0.637E-09 97.6213
|
|
29453 -14.551807 0.101E-07 0.000050 0.174E-06 0.000000 0.630E-09 98.6291
|
|
29980 -14.551807 0.995E-08 0.000050 0.172E-06 0.000000 0.624E-09 99.6401
|
|
30486 -14.551807 0.986E-08 0.000050 0.170E-06 0.000000 0.619E-09 100.6639
|
|
30992 -14.551807 0.982E-08 0.000050 0.169E-06 0.000000 0.616E-09 101.6789
|
|
31521 -14.551807 0.975E-08 0.000050 0.168E-06 0.000000 0.610E-09 102.7239
|
|
32066 -14.551807 0.968E-08 0.000050 0.167E-06 0.000000 0.606E-09 103.8198
|
|
32619 -14.551807 0.957E-08 0.000050 0.165E-06 0.000000 0.600E-09 104.8341
|
|
33141 -14.551807 0.947E-08 0.000050 0.164E-06 0.000000 0.594E-09 105.8471
|
|
33649 -14.551807 0.941E-08 0.000050 0.163E-06 0.000000 0.589E-09 106.8472
|
|
34170 -14.551807 0.935E-08 0.000050 0.162E-06 0.000000 0.585E-09 107.8527
|
|
34672 -14.551807 0.930E-08 0.000050 0.161E-06 0.000000 0.582E-09 108.8872
|
|
35222 -14.551807 0.923E-08 0.000050 0.159E-06 0.000000 0.578E-09 109.9210
|
|
35742 -14.551807 0.918E-08 0.000050 0.159E-06 0.000000 0.574E-09 110.9544
|
|
36299 -14.551807 0.911E-08 0.000050 0.158E-06 0.000000 0.570E-09 111.9545
|
|
36804 -14.551807 0.904E-08 0.000050 0.156E-06 0.000000 0.565E-09 112.9874
|
|
37361 -14.551807 0.897E-08 0.000050 0.155E-06 0.000000 0.561E-09 113.9910
|
|
37868 -14.551807 0.892E-08 0.000050 0.154E-06 0.000000 0.558E-09 114.9927
|
|
38365 -14.551807 0.884E-08 0.000050 0.153E-06 0.000000 0.553E-09 115.9941
|
|
38890 -14.551807 0.881E-08 0.000050 0.152E-06 0.000000 0.551E-09 116.9954
|
|
39397 -14.551807 0.877E-08 0.000050 0.152E-06 0.000000 0.548E-09 118.0141
|
|
39950 -14.551807 0.871E-08 0.000050 0.151E-06 0.000000 0.544E-09 119.0586
|
|
40490 -14.551807 0.864E-08 0.000050 0.150E-06 0.000000 0.540E-09 120.1337
|
|
41042 -14.551807 0.857E-08 0.000050 0.148E-06 0.000000 0.535E-09 121.1451
|
|
41572 -14.551807 0.851E-08 0.000050 0.147E-06 0.000000 0.531E-09 122.1484
|
|
42065 -14.551807 0.847E-08 0.000050 0.147E-06 0.000000 0.529E-09 123.1552
|
|
42615 -14.551807 0.839E-08 0.000050 0.145E-06 0.000000 0.524E-09 124.1610
|
|
43136 -14.551807 0.835E-08 0.000050 0.145E-06 0.000000 0.521E-09 125.1853
|
|
43682 -14.551807 0.828E-08 0.000050 0.144E-06 0.000000 0.517E-09 126.1853
|
|
44194 -14.551807 0.825E-08 0.000050 0.143E-06 0.000000 0.515E-09 127.2026
|
|
44748 -14.551807 0.819E-08 0.000050 0.142E-06 0.000000 0.511E-09 128.2077
|
|
45268 -14.551807 0.815E-08 0.000050 0.141E-06 0.000000 0.509E-09 129.2295
|
|
45793 -14.551807 0.810E-08 0.000050 0.140E-06 0.000000 0.506E-09 130.2350
|
|
46358 -14.551807 0.808E-08 0.000050 0.140E-06 0.000000 0.504E-09 131.2358
|
|
46868 -14.551807 0.804E-08 0.000050 0.139E-06 0.000000 0.502E-09 132.2388
|
|
47410 -14.551807 0.799E-08 0.000050 0.138E-06 0.000000 0.499E-09 133.2776
|
|
47938 -14.551807 0.793E-08 0.000050 0.137E-06 0.000000 0.495E-09 134.3023
|
|
48468 -14.551807 0.790E-08 0.000050 0.137E-06 0.000000 0.493E-09 135.3031
|
|
49003 -14.551807 0.787E-08 0.000050 0.136E-06 0.000000 0.492E-09 136.3126
|
|
49541 -14.551807 0.783E-08 0.000050 0.136E-06 0.000000 0.489E-09 137.3230
|
|
50075 -14.551807 0.778E-08 0.000050 0.135E-06 0.000000 0.486E-09 138.3456
|
|
50639 -14.551807 0.773E-08 0.000050 0.134E-06 0.000000 0.483E-09 139.3465
|
|
51182 -14.551807 0.768E-08 0.000050 0.133E-06 0.000000 0.480E-09 140.3470
|
|
51702 -14.551807 0.766E-08 0.000050 0.133E-06 0.000000 0.478E-09 141.3736
|
|
52249 -14.551807 0.763E-08 0.000050 0.132E-06 0.000000 0.476E-09 142.3920
|
|
52792 -14.551807 0.758E-08 0.000050 0.131E-06 0.000000 0.474E-09 143.3981
|
|
53313 -14.551807 0.753E-08 0.000050 0.130E-06 0.000000 0.471E-09 144.4743
|
|
53903 -14.551807 0.750E-08 0.000050 0.130E-06 0.000000 0.469E-09 145.4791
|
|
54413 -14.551807 0.748E-08 0.000050 0.129E-06 0.000000 0.467E-09 146.4792
|
|
54962 -14.551807 0.743E-08 0.000050 0.128E-06 0.000000 0.464E-09 147.4875
|
|
55506 -14.551807 0.739E-08 0.000050 0.128E-06 0.000000 0.462E-09 148.5381
|
|
56070 -14.551807 0.737E-08 0.000050 0.127E-06 0.000000 0.460E-09 149.5638
|
|
56598 -14.551807 0.735E-08 0.000050 0.127E-06 0.000000 0.460E-09 150.5656
|
|
57149 -14.551807 0.732E-08 0.000050 0.127E-06 0.000000 0.457E-09 151.5665
|
|
57676 -14.551807 0.728E-08 0.000050 0.126E-06 0.000000 0.455E-09 152.5884
|
|
58232 -14.551807 0.725E-08 0.000050 0.125E-06 0.000000 0.453E-09 153.5917
|
|
58751 -14.551807 0.721E-08 0.000050 0.125E-06 0.000000 0.450E-09 154.6071
|
|
59278 -14.551807 0.718E-08 0.000050 0.124E-06 0.000000 0.448E-09 155.6096
|
|
59827 -14.551807 0.714E-08 0.000050 0.124E-06 0.000000 0.446E-09 156.6114
|
|
60370 -14.551807 0.711E-08 0.000050 0.123E-06 0.000000 0.444E-09 157.6188
|
|
60889 -14.551807 0.707E-08 0.000050 0.122E-06 0.000000 0.441E-09 158.6326
|
|
61439 -14.551807 0.704E-08 0.000050 0.122E-06 0.000000 0.439E-09 159.6514
|
|
61996 -14.551807 0.703E-08 0.000050 0.122E-06 0.000000 0.438E-09 160.6718
|
|
62547 -14.551807 0.699E-08 0.000050 0.121E-06 0.000000 0.436E-09 161.6742
|
|
63083 -14.551807 0.698E-08 0.000050 0.121E-06 0.000000 0.435E-09 162.6965
|
|
63635 -14.551807 0.694E-08 0.000050 0.120E-06 0.000000 0.433E-09 163.7171
|
|
64183 -14.551807 0.692E-08 0.000050 0.120E-06 0.000000 0.431E-09 164.7280
|
|
64738 -14.551807 0.690E-08 0.000050 0.120E-06 0.000000 0.430E-09 165.7299
|
|
65281 -14.551807 0.687E-08 0.000050 0.119E-06 0.000000 0.428E-09 166.7313
|
|
65813 -14.551807 0.685E-08 0.000050 0.119E-06 0.000000 0.427E-09 167.7456
|
|
66348 -14.551807 0.681E-08 0.000050 0.118E-06 0.000000 0.425E-09 168.7561
|
|
66886 -14.551807 0.679E-08 0.000050 0.118E-06 0.000000 0.423E-09 169.7569
|
|
67432 -14.551807 0.675E-08 0.000050 0.117E-06 0.000000 0.421E-09 170.7725
|
|
67991 -14.551807 0.672E-08 0.000050 0.117E-06 0.000000 0.419E-09 171.7923
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.790451 GB ] [ VIRT MEM : 6.749695 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2258.248404 s ] [ CPU TIME: 61702.985609 s ] <<<<< ..
|
|
|
|
* Number of generators 90810
|
|
* Number of comb teeth 4
|
|
|
|
.. >>>>> [ RES MEM : 3.790451 GB ] [ VIRT MEM : 6.749695 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2258.300801 s ] [ CPU TIME: 61704.446441 s ] <<<<< ..
|
|
|
|
* Number of selectors 90810
|
|
* pt2_n_tasks_max 10
|
|
* Number of tasks 91008
|
|
* Number of fragmented tasks 29
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 1.073167878016829
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.551806 0.706E-06 0.000042 0.110E-04 0.000000 0.518E-07 4.2803
|
|
7 -14.551806 0.280E-06 0.000043 0.438E-05 0.000000 0.241E-07 5.3550
|
|
18 -14.551806 0.369E-06 0.000046 0.548E-05 0.000000 0.272E-07 7.0083
|
|
42 -14.551806 0.207E-06 0.000046 0.337E-05 0.000000 0.137E-07 8.0787
|
|
69 -14.551806 0.172E-06 0.000048 0.277E-05 0.000000 0.114E-07 9.1263
|
|
112 -14.551807 0.143E-06 0.000049 0.232E-05 0.000000 0.939E-08 10.2016
|
|
151 -14.551807 0.124E-06 0.000050 0.211E-05 0.000000 0.799E-08 11.3381
|
|
251 -14.551807 0.110E-06 0.000052 0.198E-05 0.000000 0.678E-08 12.3581
|
|
293 -14.551807 0.106E-06 0.000052 0.190E-05 0.000000 0.645E-08 13.3627
|
|
334 -14.551807 0.966E-07 0.000052 0.171E-05 0.000000 0.590E-08 14.7695
|
|
472 -14.551807 0.905E-07 0.000051 0.152E-05 0.000000 0.574E-08 16.1102
|
|
504 -14.551807 0.855E-07 0.000051 0.143E-05 0.000000 0.543E-08 17.4435
|
|
673 -14.551807 0.722E-07 0.000051 0.124E-05 0.000000 0.452E-08 18.7717
|
|
755 -14.551807 0.659E-07 0.000050 0.113E-05 0.000000 0.415E-08 19.7859
|
|
937 -14.551807 0.584E-07 0.000051 0.103E-05 0.000000 0.364E-08 21.4113
|
|
1073 -14.551807 0.533E-07 0.000050 0.928E-06 0.000000 0.334E-08 22.6866
|
|
1262 -14.551807 0.479E-07 0.000050 0.831E-06 0.000000 0.302E-08 24.0780
|
|
1496 -14.551807 0.443E-07 0.000050 0.774E-06 0.000000 0.277E-08 25.1127
|
|
1604 -14.551807 0.423E-07 0.000049 0.735E-06 0.000000 0.266E-08 26.1356
|
|
1772 -14.551807 0.399E-07 0.000050 0.692E-06 0.000000 0.252E-08 27.3939
|
|
2071 -14.551807 0.357E-07 0.000049 0.615E-06 0.000000 0.227E-08 28.7773
|
|
2300 -14.551807 0.334E-07 0.000049 0.573E-06 0.000000 0.213E-08 30.0342
|
|
2521 -14.551807 0.317E-07 0.000049 0.544E-06 0.000000 0.202E-08 31.0968
|
|
2721 -14.551807 0.305E-07 0.000049 0.521E-06 0.000000 0.195E-08 32.1158
|
|
2965 -14.551807 0.292E-07 0.000049 0.497E-06 0.000000 0.187E-08 33.2897
|
|
3227 -14.551807 0.283E-07 0.000049 0.487E-06 0.000000 0.180E-08 34.4561
|
|
3534 -14.551807 0.269E-07 0.000049 0.463E-06 0.000000 0.171E-08 35.5244
|
|
3770 -14.551807 0.265E-07 0.000049 0.451E-06 0.000000 0.169E-08 36.5853
|
|
4088 -14.551807 0.251E-07 0.000049 0.428E-06 0.000000 0.160E-08 37.6529
|
|
4177 -14.551807 0.251E-07 0.000049 0.430E-06 0.000000 0.159E-08 38.6970
|
|
4529 -14.551807 0.242E-07 0.000049 0.414E-06 0.000000 0.154E-08 39.7120
|
|
4745 -14.551807 0.237E-07 0.000049 0.405E-06 0.000000 0.151E-08 40.7790
|
|
4986 -14.551807 0.230E-07 0.000049 0.392E-06 0.000000 0.147E-08 41.8200
|
|
5382 -14.551807 0.224E-07 0.000050 0.381E-06 0.000000 0.143E-08 42.8476
|
|
5727 -14.551807 0.215E-07 0.000049 0.364E-06 0.000000 0.137E-08 43.8581
|
|
6011 -14.551807 0.215E-07 0.000050 0.367E-06 0.000000 0.136E-08 44.9304
|
|
6354 -14.551807 0.207E-07 0.000049 0.352E-06 0.000000 0.131E-08 46.1687
|
|
6839 -14.551807 0.197E-07 0.000049 0.336E-06 0.000000 0.126E-08 47.2030
|
|
7199 -14.551807 0.200E-07 0.000050 0.342E-06 0.000000 0.127E-08 48.2031
|
|
7489 -14.551807 0.196E-07 0.000049 0.335E-06 0.000000 0.124E-08 49.3391
|
|
7779 -14.551807 0.192E-07 0.000049 0.329E-06 0.000000 0.121E-08 50.4520
|
|
8317 -14.551807 0.186E-07 0.000050 0.320E-06 0.000000 0.118E-08 51.4723
|
|
8645 -14.551807 0.182E-07 0.000050 0.311E-06 0.000000 0.115E-08 52.4867
|
|
8953 -14.551807 0.177E-07 0.000049 0.304E-06 0.000000 0.112E-08 53.7371
|
|
9354 -14.551807 0.174E-07 0.000050 0.299E-06 0.000000 0.110E-08 54.9196
|
|
9860 -14.551807 0.169E-07 0.000049 0.290E-06 0.000000 0.107E-08 56.1893
|
|
10359 -14.551807 0.168E-07 0.000050 0.288E-06 0.000000 0.106E-08 57.2500
|
|
10803 -14.551807 0.166E-07 0.000050 0.285E-06 0.000000 0.104E-08 58.2570
|
|
11211 -14.551807 0.165E-07 0.000050 0.286E-06 0.000000 0.103E-08 59.2727
|
|
11602 -14.551807 0.162E-07 0.000050 0.279E-06 0.000000 0.101E-08 60.3086
|
|
12017 -14.551807 0.159E-07 0.000050 0.275E-06 0.000000 0.995E-09 61.3647
|
|
12500 -14.551807 0.155E-07 0.000050 0.268E-06 0.000000 0.972E-09 62.3887
|
|
12900 -14.551807 0.155E-07 0.000050 0.268E-06 0.000000 0.964E-09 63.3888
|
|
13350 -14.551807 0.151E-07 0.000050 0.262E-06 0.000000 0.944E-09 64.4491
|
|
13792 -14.551807 0.149E-07 0.000050 0.258E-06 0.000000 0.927E-09 65.4951
|
|
14195 -14.551807 0.148E-07 0.000050 0.257E-06 0.000000 0.922E-09 66.5935
|
|
14629 -14.551807 0.145E-07 0.000050 0.251E-06 0.000000 0.903E-09 67.6023
|
|
15068 -14.551807 0.142E-07 0.000050 0.247E-06 0.000000 0.886E-09 68.6038
|
|
15498 -14.551807 0.141E-07 0.000050 0.245E-06 0.000000 0.877E-09 69.6254
|
|
15932 -14.551807 0.138E-07 0.000050 0.240E-06 0.000000 0.861E-09 70.8943
|
|
16513 -14.551807 0.135E-07 0.000050 0.234E-06 0.000000 0.843E-09 71.9031
|
|
16931 -14.551807 0.133E-07 0.000050 0.231E-06 0.000000 0.831E-09 72.9164
|
|
17369 -14.551807 0.131E-07 0.000050 0.228E-06 0.000000 0.819E-09 73.9815
|
|
17842 -14.551807 0.129E-07 0.000050 0.224E-06 0.000000 0.807E-09 75.0370
|
|
18339 -14.551807 0.128E-07 0.000050 0.223E-06 0.000000 0.798E-09 76.0500
|
|
18791 -14.551807 0.127E-07 0.000050 0.221E-06 0.000000 0.787E-09 77.1093
|
|
19265 -14.551807 0.125E-07 0.000050 0.217E-06 0.000000 0.775E-09 78.1606
|
|
19765 -14.551807 0.123E-07 0.000050 0.215E-06 0.000000 0.769E-09 79.1748
|
|
20220 -14.551807 0.122E-07 0.000050 0.213E-06 0.000000 0.762E-09 80.1989
|
|
20742 -14.551807 0.120E-07 0.000050 0.210E-06 0.000000 0.750E-09 81.2293
|
|
21218 -14.551807 0.119E-07 0.000050 0.208E-06 0.000000 0.742E-09 82.2357
|
|
21688 -14.551807 0.118E-07 0.000050 0.206E-06 0.000000 0.735E-09 83.2890
|
|
22193 -14.551807 0.116E-07 0.000050 0.203E-06 0.000000 0.725E-09 84.3261
|
|
22698 -14.551807 0.115E-07 0.000050 0.200E-06 0.000000 0.717E-09 85.3624
|
|
23189 -14.551807 0.114E-07 0.000050 0.198E-06 0.000000 0.708E-09 86.3664
|
|
23659 -14.551807 0.113E-07 0.000050 0.197E-06 0.000000 0.701E-09 87.3683
|
|
24129 -14.551807 0.112E-07 0.000050 0.195E-06 0.000000 0.695E-09 88.3856
|
|
24615 -14.551807 0.110E-07 0.000050 0.192E-06 0.000000 0.687E-09 89.4037
|
|
25120 -14.551807 0.109E-07 0.000050 0.190E-06 0.000000 0.678E-09 90.4232
|
|
25601 -14.551807 0.108E-07 0.000050 0.188E-06 0.000000 0.672E-09 91.4396
|
|
26117 -14.551807 0.107E-07 0.000050 0.186E-06 0.000000 0.664E-09 92.4846
|
|
26563 -14.551807 0.105E-07 0.000050 0.184E-06 0.000000 0.658E-09 93.5178
|
|
27122 -14.551807 0.104E-07 0.000050 0.182E-06 0.000000 0.651E-09 94.5237
|
|
27619 -14.551807 0.103E-07 0.000050 0.180E-06 0.000000 0.644E-09 95.5706
|
|
28153 -14.551807 0.102E-07 0.000050 0.178E-06 0.000000 0.637E-09 96.6038
|
|
28655 -14.551807 0.102E-07 0.000050 0.177E-06 0.000000 0.634E-09 97.6113
|
|
29173 -14.551807 0.101E-07 0.000050 0.176E-06 0.000000 0.629E-09 98.6113
|
|
29683 -14.551807 0.100E-07 0.000050 0.175E-06 0.000000 0.625E-09 99.6458
|
|
30200 -14.551807 0.997E-08 0.000050 0.173E-06 0.000000 0.621E-09 100.6458
|
|
30747 -14.551807 0.989E-08 0.000050 0.172E-06 0.000000 0.616E-09 101.7382
|
|
31299 -14.551807 0.984E-08 0.000050 0.171E-06 0.000000 0.611E-09 102.7817
|
|
31810 -14.551807 0.975E-08 0.000050 0.170E-06 0.000000 0.606E-09 103.8010
|
|
32338 -14.551807 0.964E-08 0.000050 0.168E-06 0.000000 0.600E-09 104.8401
|
|
32882 -14.551807 0.954E-08 0.000050 0.166E-06 0.000000 0.594E-09 105.8692
|
|
33411 -14.551807 0.945E-08 0.000050 0.164E-06 0.000000 0.588E-09 106.8858
|
|
33944 -14.551807 0.936E-08 0.000050 0.163E-06 0.000000 0.583E-09 107.8997
|
|
34485 -14.551807 0.930E-08 0.000050 0.162E-06 0.000000 0.579E-09 108.9434
|
|
35028 -14.551807 0.926E-08 0.000050 0.161E-06 0.000000 0.577E-09 109.9579
|
|
35544 -14.551807 0.920E-08 0.000050 0.160E-06 0.000000 0.573E-09 110.9848
|
|
36061 -14.551807 0.914E-08 0.000050 0.159E-06 0.000000 0.569E-09 111.9855
|
|
36609 -14.551807 0.910E-08 0.000050 0.158E-06 0.000000 0.566E-09 112.9929
|
|
37130 -14.551807 0.905E-08 0.000050 0.158E-06 0.000000 0.563E-09 113.9955
|
|
37655 -14.551807 0.900E-08 0.000050 0.157E-06 0.000000 0.560E-09 115.0083
|
|
38170 -14.551807 0.892E-08 0.000050 0.155E-06 0.000000 0.555E-09 116.0549
|
|
38749 -14.551807 0.886E-08 0.000050 0.154E-06 0.000000 0.551E-09 117.0556
|
|
39246 -14.551807 0.881E-08 0.000050 0.153E-06 0.000000 0.547E-09 118.0764
|
|
39795 -14.551807 0.876E-08 0.000050 0.152E-06 0.000000 0.544E-09 119.1214
|
|
40329 -14.551807 0.871E-08 0.000050 0.152E-06 0.000000 0.541E-09 120.1321
|
|
40861 -14.551807 0.865E-08 0.000050 0.151E-06 0.000000 0.537E-09 121.1656
|
|
41424 -14.551807 0.860E-08 0.000050 0.150E-06 0.000000 0.534E-09 122.1966
|
|
41960 -14.551807 0.855E-08 0.000050 0.149E-06 0.000000 0.531E-09 123.2172
|
|
42509 -14.551807 0.851E-08 0.000050 0.148E-06 0.000000 0.528E-09 124.2272
|
|
43040 -14.551807 0.848E-08 0.000050 0.148E-06 0.000000 0.526E-09 125.2554
|
|
43589 -14.551807 0.841E-08 0.000050 0.146E-06 0.000000 0.522E-09 126.2591
|
|
44120 -14.551807 0.835E-08 0.000050 0.145E-06 0.000000 0.518E-09 127.2830
|
|
44648 -14.551807 0.828E-08 0.000050 0.144E-06 0.000000 0.514E-09 128.3044
|
|
45211 -14.551807 0.825E-08 0.000050 0.144E-06 0.000000 0.513E-09 129.3084
|
|
45764 -14.551807 0.820E-08 0.000050 0.143E-06 0.000000 0.510E-09 130.3113
|
|
46282 -14.551807 0.815E-08 0.000050 0.142E-06 0.000000 0.506E-09 131.3213
|
|
46829 -14.551807 0.809E-08 0.000050 0.141E-06 0.000000 0.503E-09 132.3213
|
|
47371 -14.551807 0.807E-08 0.000050 0.140E-06 0.000000 0.501E-09 133.3732
|
|
47925 -14.551807 0.802E-08 0.000050 0.140E-06 0.000000 0.498E-09 134.4067
|
|
48486 -14.551807 0.798E-08 0.000050 0.139E-06 0.000000 0.495E-09 135.4120
|
|
49032 -14.551807 0.796E-08 0.000050 0.139E-06 0.000000 0.494E-09 136.4142
|
|
49568 -14.551807 0.791E-08 0.000050 0.138E-06 0.000000 0.491E-09 137.4617
|
|
50105 -14.551807 0.786E-08 0.000050 0.137E-06 0.000000 0.488E-09 138.5247
|
|
50686 -14.551807 0.780E-08 0.000050 0.136E-06 0.000000 0.484E-09 139.5425
|
|
51257 -14.551807 0.774E-08 0.000050 0.135E-06 0.000000 0.481E-09 140.5991
|
|
51824 -14.551807 0.775E-08 0.000050 0.135E-06 0.000000 0.481E-09 141.6577
|
|
52373 -14.551807 0.770E-08 0.000050 0.134E-06 0.000000 0.478E-09 142.6901
|
|
52930 -14.551807 0.771E-08 0.000050 0.134E-06 0.000000 0.478E-09 143.6990
|
|
53475 -14.551807 0.766E-08 0.000050 0.134E-06 0.000000 0.475E-09 144.7113
|
|
54042 -14.551807 0.763E-08 0.000050 0.133E-06 0.000000 0.473E-09 145.7114
|
|
54584 -14.551807 0.761E-08 0.000050 0.133E-06 0.000000 0.471E-09 146.7144
|
|
55070 -14.551807 0.756E-08 0.000050 0.132E-06 0.000000 0.469E-09 147.7324
|
|
55658 -14.551807 0.753E-08 0.000050 0.131E-06 0.000000 0.467E-09 148.7515
|
|
56187 -14.551807 0.752E-08 0.000050 0.131E-06 0.000000 0.466E-09 149.7632
|
|
56739 -14.551807 0.747E-08 0.000050 0.130E-06 0.000000 0.463E-09 150.7883
|
|
57266 -14.551807 0.743E-08 0.000050 0.129E-06 0.000000 0.461E-09 151.7984
|
|
57838 -14.551807 0.739E-08 0.000050 0.129E-06 0.000000 0.458E-09 152.8284
|
|
58390 -14.551807 0.736E-08 0.000050 0.128E-06 0.000000 0.456E-09 153.8496
|
|
58940 -14.551807 0.733E-08 0.000050 0.128E-06 0.000000 0.454E-09 154.8872
|
|
59499 -14.551807 0.729E-08 0.000050 0.127E-06 0.000000 0.452E-09 155.8880
|
|
60045 -14.551807 0.725E-08 0.000050 0.126E-06 0.000000 0.449E-09 156.9204
|
|
60601 -14.551807 0.721E-08 0.000050 0.125E-06 0.000000 0.447E-09 157.9321
|
|
61144 -14.551807 0.717E-08 0.000050 0.125E-06 0.000000 0.444E-09 158.9567
|
|
61711 -14.551807 0.713E-08 0.000050 0.124E-06 0.000000 0.442E-09 159.9615
|
|
62255 -14.551807 0.709E-08 0.000050 0.123E-06 0.000000 0.440E-09 160.9625
|
|
62791 -14.551807 0.707E-08 0.000050 0.123E-06 0.000000 0.438E-09 161.9699
|
|
63357 -14.551807 0.705E-08 0.000050 0.123E-06 0.000000 0.437E-09 162.9700
|
|
63901 -14.551807 0.701E-08 0.000050 0.122E-06 0.000000 0.435E-09 163.9931
|
|
64461 -14.551807 0.697E-08 0.000050 0.121E-06 0.000000 0.432E-09 164.9974
|
|
65011 -14.551807 0.694E-08 0.000050 0.121E-06 0.000000 0.430E-09 165.9975
|
|
65553 -14.551807 0.690E-08 0.000050 0.120E-06 0.000000 0.428E-09 166.9975
|
|
66085 -14.551807 0.688E-08 0.000050 0.120E-06 0.000000 0.427E-09 168.0230
|
|
66670 -14.551807 0.685E-08 0.000050 0.119E-06 0.000000 0.425E-09 169.0240
|
|
67215 -14.551807 0.683E-08 0.000050 0.119E-06 0.000000 0.424E-09 170.0332
|
|
67775 -14.551807 0.679E-08 0.000050 0.118E-06 0.000000 0.422E-09 171.0447
|
|
68318 -14.551807 0.676E-08 0.000050 0.118E-06 0.000000 0.420E-09 172.0468
|
|
68872 -14.551807 0.674E-08 0.000050 0.117E-06 0.000000 0.418E-09 173.0469
|
|
69422 -14.551807 0.671E-08 0.000050 0.117E-06 0.000000 0.416E-09 174.0567
|
|
69987 -14.551807 0.669E-08 0.000050 0.116E-06 0.000000 0.415E-09 175.0568
|
|
70536 -14.551807 0.666E-08 0.000050 0.116E-06 0.000000 0.413E-09 176.0572
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.932796 GB ] [ VIRT MEM : 6.889439 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2435.675886 s ] [ CPU TIME: 66575.588442 s ] <<<<< ..
|
|
|
|
* Number of generators 71947
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.932796 GB ] [ VIRT MEM : 6.889439 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2435.722900 s ] [ CPU TIME: 66576.898939 s ] <<<<< ..
|
|
|
|
* Number of selectors 71947
|
|
* pt2_n_tasks_max 8
|
|
* Number of tasks 72022
|
|
* Number of fragmented tasks 27
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 1.054236682839692
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.551809 0.306E-05 0.000079 0.474E-04 0.000000 0.211E-06 3.5166
|
|
13 -14.551806 0.627E-06 0.000048 0.930E-05 0.000000 0.458E-07 4.6625
|
|
32 -14.551806 0.274E-06 0.000041 0.406E-05 0.000000 0.203E-07 6.3659
|
|
88 -14.551807 0.511E-06 0.000057 0.856E-05 0.000000 0.319E-07 7.4420
|
|
169 -14.551807 0.283E-06 0.000054 0.467E-05 0.000000 0.180E-07 8.4421
|
|
204 -14.551807 0.238E-06 0.000052 0.393E-05 0.000000 0.153E-07 9.4714
|
|
247 -14.551807 0.202E-06 0.000052 0.331E-05 0.000000 0.131E-07 10.4918
|
|
313 -14.551807 0.167E-06 0.000050 0.271E-05 0.000000 0.109E-07 11.8942
|
|
402 -14.551807 0.151E-06 0.000051 0.261E-05 0.000000 0.948E-08 12.8942
|
|
554 -14.551807 0.115E-06 0.000050 0.196E-05 0.000000 0.734E-08 14.2050
|
|
678 -14.551807 0.103E-06 0.000050 0.171E-05 0.000000 0.668E-08 15.6498
|
|
807 -14.551807 0.972E-07 0.000051 0.158E-05 0.000000 0.643E-08 16.6856
|
|
1047 -14.551807 0.835E-07 0.000051 0.139E-05 0.000000 0.545E-08 18.0157
|
|
1131 -14.551807 0.783E-07 0.000050 0.130E-05 0.000000 0.512E-08 19.0643
|
|
1445 -14.551807 0.672E-07 0.000050 0.110E-05 0.000000 0.447E-08 20.0851
|
|
1646 -14.551807 0.631E-07 0.000050 0.102E-05 0.000000 0.425E-08 21.2974
|
|
1878 -14.551807 0.568E-07 0.000049 0.911E-06 0.000000 0.384E-08 22.3625
|
|
2056 -14.551807 0.530E-07 0.000049 0.851E-06 0.000000 0.359E-08 23.4093
|
|
2270 -14.551807 0.492E-07 0.000049 0.792E-06 0.000000 0.333E-08 24.5169
|
|
2571 -14.551807 0.467E-07 0.000050 0.768E-06 0.000000 0.311E-08 25.5937
|
|
2921 -14.551807 0.425E-07 0.000050 0.698E-06 0.000000 0.285E-08 26.6137
|
|
3152 -14.551807 0.425E-07 0.000050 0.699E-06 0.000000 0.284E-08 27.7349
|
|
3510 -14.551807 0.401E-07 0.000050 0.654E-06 0.000000 0.270E-08 28.7462
|
|
3753 -14.551807 0.382E-07 0.000050 0.622E-06 0.000000 0.258E-08 29.8199
|
|
4162 -14.551807 0.361E-07 0.000050 0.592E-06 0.000000 0.243E-08 30.9002
|
|
4463 -14.551807 0.342E-07 0.000050 0.561E-06 0.000000 0.231E-08 31.9188
|
|
4786 -14.551807 0.325E-07 0.000049 0.530E-06 0.000000 0.220E-08 32.9503
|
|
5222 -14.551807 0.309E-07 0.000049 0.508E-06 0.000000 0.209E-08 33.9806
|
|
5394 -14.551807 0.302E-07 0.000049 0.495E-06 0.000000 0.205E-08 35.1910
|
|
5760 -14.551807 0.292E-07 0.000049 0.481E-06 0.000000 0.197E-08 36.3433
|
|
6144 -14.551807 0.279E-07 0.000049 0.458E-06 0.000000 0.189E-08 37.3928
|
|
6448 -14.551807 0.277E-07 0.000049 0.456E-06 0.000000 0.187E-08 38.3928
|
|
6855 -14.551807 0.267E-07 0.000050 0.438E-06 0.000000 0.181E-08 39.5973
|
|
7338 -14.551807 0.254E-07 0.000049 0.416E-06 0.000000 0.173E-08 40.6772
|
|
7774 -14.551807 0.244E-07 0.000049 0.398E-06 0.000000 0.166E-08 41.7007
|
|
8254 -14.551807 0.237E-07 0.000049 0.385E-06 0.000000 0.162E-08 42.7101
|
|
8670 -14.551807 0.231E-07 0.000049 0.374E-06 0.000000 0.159E-08 43.7322
|
|
9111 -14.551807 0.223E-07 0.000049 0.361E-06 0.000000 0.154E-08 44.7382
|
|
9574 -14.551807 0.220E-07 0.000049 0.356E-06 0.000000 0.151E-08 45.7510
|
|
10028 -14.551807 0.216E-07 0.000049 0.353E-06 0.000000 0.147E-08 46.7545
|
|
10420 -14.551807 0.214E-07 0.000049 0.353E-06 0.000000 0.145E-08 47.7718
|
|
10907 -14.551807 0.207E-07 0.000049 0.341E-06 0.000000 0.141E-08 48.7781
|
|
11372 -14.551807 0.207E-07 0.000050 0.344E-06 0.000000 0.139E-08 49.8385
|
|
11845 -14.551807 0.204E-07 0.000050 0.341E-06 0.000000 0.137E-08 50.8385
|
|
12315 -14.551807 0.199E-07 0.000050 0.333E-06 0.000000 0.134E-08 51.8642
|
|
12793 -14.551807 0.195E-07 0.000050 0.326E-06 0.000000 0.131E-08 52.8750
|
|
13289 -14.551807 0.190E-07 0.000050 0.317E-06 0.000000 0.127E-08 54.1052
|
|
13926 -14.551807 0.188E-07 0.000050 0.316E-06 0.000000 0.125E-08 55.1094
|
|
14335 -14.551807 0.185E-07 0.000050 0.311E-06 0.000000 0.123E-08 56.1094
|
|
14831 -14.551807 0.181E-07 0.000050 0.304E-06 0.000000 0.121E-08 57.1653
|
|
15340 -14.551807 0.178E-07 0.000050 0.299E-06 0.000000 0.119E-08 58.1827
|
|
15914 -14.551807 0.177E-07 0.000050 0.299E-06 0.000000 0.118E-08 59.1857
|
|
16401 -14.551807 0.174E-07 0.000050 0.292E-06 0.000000 0.115E-08 60.2677
|
|
16988 -14.551807 0.170E-07 0.000050 0.285E-06 0.000000 0.113E-08 61.3019
|
|
17447 -14.551807 0.166E-07 0.000050 0.279E-06 0.000000 0.111E-08 62.3147
|
|
17996 -14.551807 0.164E-07 0.000050 0.275E-06 0.000000 0.109E-08 63.3921
|
|
18567 -14.551807 0.161E-07 0.000050 0.271E-06 0.000000 0.108E-08 64.3922
|
|
19106 -14.551807 0.158E-07 0.000050 0.265E-06 0.000000 0.106E-08 65.4244
|
|
19678 -14.551807 0.156E-07 0.000050 0.260E-06 0.000000 0.104E-08 66.4448
|
|
20225 -14.551807 0.153E-07 0.000050 0.255E-06 0.000000 0.103E-08 67.4521
|
|
20826 -14.551807 0.151E-07 0.000050 0.253E-06 0.000000 0.101E-08 68.4526
|
|
21364 -14.551807 0.148E-07 0.000050 0.248E-06 0.000000 0.995E-09 69.4628
|
|
21922 -14.551807 0.148E-07 0.000050 0.247E-06 0.000000 0.991E-09 70.4630
|
|
22475 -14.551807 0.146E-07 0.000050 0.243E-06 0.000000 0.979E-09 71.4632
|
|
23035 -14.551807 0.145E-07 0.000050 0.242E-06 0.000000 0.970E-09 72.4634
|
|
23620 -14.551807 0.144E-07 0.000050 0.242E-06 0.000000 0.958E-09 73.5350
|
|
24162 -14.551807 0.143E-07 0.000050 0.240E-06 0.000000 0.950E-09 74.5509
|
|
24803 -14.551807 0.142E-07 0.000050 0.239E-06 0.000000 0.940E-09 75.5889
|
|
25387 -14.551807 0.140E-07 0.000050 0.236E-06 0.000000 0.929E-09 76.6180
|
|
25905 -14.551807 0.139E-07 0.000050 0.234E-06 0.000000 0.919E-09 77.6304
|
|
26508 -14.551807 0.138E-07 0.000050 0.233E-06 0.000000 0.912E-09 78.6962
|
|
27117 -14.551807 0.136E-07 0.000050 0.230E-06 0.000000 0.903E-09 79.6978
|
|
27715 -14.551807 0.135E-07 0.000050 0.228E-06 0.000000 0.893E-09 80.7708
|
|
28332 -14.551807 0.133E-07 0.000050 0.224E-06 0.000000 0.881E-09 81.7996
|
|
28931 -14.551807 0.133E-07 0.000050 0.225E-06 0.000000 0.878E-09 82.8021
|
|
29487 -14.551807 0.132E-07 0.000050 0.223E-06 0.000000 0.871E-09 83.8056
|
|
30057 -14.551807 0.130E-07 0.000050 0.220E-06 0.000000 0.860E-09 84.8244
|
|
30653 -14.551807 0.129E-07 0.000050 0.217E-06 0.000000 0.851E-09 85.8245
|
|
31249 -14.551807 0.128E-07 0.000050 0.217E-06 0.000000 0.846E-09 86.8669
|
|
31812 -14.551807 0.128E-07 0.000050 0.216E-06 0.000000 0.842E-09 87.8849
|
|
32423 -14.551807 0.127E-07 0.000050 0.214E-06 0.000000 0.834E-09 88.8873
|
|
32976 -14.551807 0.125E-07 0.000050 0.211E-06 0.000000 0.825E-09 89.9062
|
|
33594 -14.551807 0.124E-07 0.000050 0.210E-06 0.000000 0.821E-09 90.9172
|
|
34176 -14.551807 0.123E-07 0.000050 0.208E-06 0.000000 0.812E-09 92.0317
|
|
34823 -14.551807 0.121E-07 0.000050 0.205E-06 0.000000 0.802E-09 93.0451
|
|
35379 -14.551807 0.120E-07 0.000050 0.203E-06 0.000000 0.795E-09 94.0625
|
|
35997 -14.551807 0.120E-07 0.000050 0.202E-06 0.000000 0.789E-09 95.1555
|
|
36621 -14.551807 0.118E-07 0.000050 0.199E-06 0.000000 0.782E-09 96.2080
|
|
37239 -14.551807 0.117E-07 0.000050 0.198E-06 0.000000 0.777E-09 97.2258
|
|
37789 -14.551807 0.117E-07 0.000050 0.196E-06 0.000000 0.772E-09 98.2422
|
|
38441 -14.551807 0.116E-07 0.000050 0.195E-06 0.000000 0.767E-09 99.2697
|
|
39053 -14.551807 0.115E-07 0.000050 0.193E-06 0.000000 0.760E-09 100.2813
|
|
39667 -14.551807 0.114E-07 0.000050 0.193E-06 0.000000 0.756E-09 101.2815
|
|
40269 -14.551807 0.114E-07 0.000050 0.192E-06 0.000000 0.752E-09 102.2963
|
|
40876 -14.551807 0.114E-07 0.000050 0.192E-06 0.000000 0.749E-09 103.3286
|
|
41439 -14.551807 0.113E-07 0.000050 0.191E-06 0.000000 0.746E-09 104.3320
|
|
42081 -14.551807 0.113E-07 0.000050 0.190E-06 0.000000 0.742E-09 105.3354
|
|
42684 -14.551807 0.112E-07 0.000050 0.189E-06 0.000000 0.736E-09 106.3451
|
|
43293 -14.551807 0.111E-07 0.000050 0.187E-06 0.000000 0.731E-09 107.4047
|
|
43928 -14.551807 0.110E-07 0.000050 0.186E-06 0.000000 0.727E-09 108.4123
|
|
44526 -14.551807 0.110E-07 0.000050 0.185E-06 0.000000 0.723E-09 109.4206
|
|
45143 -14.551807 0.109E-07 0.000050 0.184E-06 0.000000 0.718E-09 110.4513
|
|
45713 -14.551807 0.108E-07 0.000050 0.182E-06 0.000000 0.712E-09 111.4678
|
|
46351 -14.551807 0.107E-07 0.000050 0.181E-06 0.000000 0.707E-09 112.4734
|
|
46959 -14.551807 0.107E-07 0.000050 0.181E-06 0.000000 0.705E-09 113.5348
|
|
47590 -14.551807 0.106E-07 0.000050 0.180E-06 0.000000 0.700E-09 114.5387
|
|
48200 -14.551807 0.105E-07 0.000050 0.178E-06 0.000000 0.694E-09 115.5390
|
|
48792 -14.551807 0.105E-07 0.000050 0.178E-06 0.000000 0.693E-09 116.5390
|
|
49415 -14.551807 0.104E-07 0.000050 0.176E-06 0.000000 0.686E-09 117.5557
|
|
50048 -14.551807 0.104E-07 0.000050 0.176E-06 0.000000 0.685E-09 118.5557
|
|
50640 -14.551807 0.104E-07 0.000050 0.174E-06 0.000000 0.682E-09 119.5736
|
|
51263 -14.551807 0.103E-07 0.000050 0.173E-06 0.000000 0.678E-09 120.5829
|
|
51852 -14.551807 0.102E-07 0.000050 0.172E-06 0.000000 0.672E-09 121.5839
|
|
52492 -14.551807 0.102E-07 0.000050 0.172E-06 0.000000 0.670E-09 122.5886
|
|
53111 -14.551807 0.101E-07 0.000050 0.171E-06 0.000000 0.666E-09 123.5924
|
|
53717 -14.551807 0.101E-07 0.000050 0.169E-06 0.000000 0.661E-09 124.5937
|
|
54315 -14.551807 0.997E-08 0.000050 0.168E-06 0.000000 0.656E-09 125.5944
|
|
54943 -14.551807 0.992E-08 0.000050 0.167E-06 0.000000 0.654E-09 126.5981
|
|
55551 -14.551807 0.986E-08 0.000050 0.166E-06 0.000000 0.650E-09 127.5981
|
|
56176 -14.551807 0.982E-08 0.000050 0.165E-06 0.000000 0.647E-09 128.6066
|
|
56786 -14.551807 0.975E-08 0.000050 0.164E-06 0.000000 0.643E-09 129.6081
|
|
57407 -14.551807 0.970E-08 0.000050 0.163E-06 0.000000 0.639E-09 130.6158
|
|
58028 -14.551807 0.964E-08 0.000050 0.162E-06 0.000000 0.635E-09 131.6196
|
|
58649 -14.551807 0.960E-08 0.000050 0.162E-06 0.000000 0.633E-09 132.6199
|
|
59260 -14.551807 0.957E-08 0.000050 0.161E-06 0.000000 0.630E-09 133.6442
|
|
59884 -14.551807 0.949E-08 0.000050 0.160E-06 0.000000 0.625E-09 134.6649
|
|
60511 -14.551807 0.946E-08 0.000050 0.159E-06 0.000000 0.623E-09 135.6689
|
|
61133 -14.551807 0.942E-08 0.000050 0.159E-06 0.000000 0.620E-09 136.6690
|
|
61731 -14.551807 0.935E-08 0.000050 0.157E-06 0.000000 0.616E-09 137.6786
|
|
62361 -14.551807 0.932E-08 0.000050 0.157E-06 0.000000 0.614E-09 138.6863
|
|
63001 -14.551807 0.926E-08 0.000050 0.156E-06 0.000000 0.610E-09 139.6879
|
|
63619 -14.551807 0.920E-08 0.000050 0.155E-06 0.000000 0.606E-09 140.6892
|
|
64234 -14.551807 0.914E-08 0.000050 0.154E-06 0.000000 0.603E-09 141.6900
|
|
64851 -14.551807 0.911E-08 0.000050 0.153E-06 0.000000 0.600E-09 142.7082
|
|
65481 -14.551807 0.906E-08 0.000050 0.153E-06 0.000000 0.597E-09 143.7137
|
|
66093 -14.551807 0.903E-08 0.000050 0.152E-06 0.000000 0.594E-09 144.7233
|
|
66718 -14.551807 0.898E-08 0.000050 0.151E-06 0.000000 0.591E-09 145.7318
|
|
67348 -14.551807 0.895E-08 0.000050 0.151E-06 0.000000 0.590E-09 146.7551
|
|
67985 -14.551807 0.889E-08 0.000050 0.150E-06 0.000000 0.586E-09 147.7584
|
|
68613 -14.551807 0.886E-08 0.000050 0.149E-06 0.000000 0.584E-09 148.7700
|
|
69240 -14.551807 0.882E-08 0.000050 0.149E-06 0.000000 0.581E-09 149.7707
|
|
69857 -14.551807 0.879E-08 0.000050 0.148E-06 0.000000 0.579E-09 150.7740
|
|
70475 -14.551807 0.874E-08 0.000050 0.147E-06 0.000000 0.576E-09 151.7891
|
|
71117 -14.551807 0.869E-08 0.000050 0.147E-06 0.000000 0.572E-09 152.7972
|
|
71740 -14.551807 0.864E-08 0.000050 0.146E-06 0.000000 0.569E-09 153.8115
|
|
71795 -14.551807 0.00 0.000050 0.00 0.000000 0.00 153.8929
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.847107 GB ] [ VIRT MEM : 6.744034 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2590.747607 s ] [ CPU TIME: 70827.391801 s ] <<<<< ..
|
|
|
|
* Number of generators 41294
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.847107 GB ] [ VIRT MEM : 6.744034 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2590.785737 s ] [ CPU TIME: 70828.438893 s ] <<<<< ..
|
|
|
|
* Number of selectors 41294
|
|
* pt2_n_tasks_max 5
|
|
* Number of tasks 41342
|
|
* Number of fragmented tasks 24
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 1.023544391170144
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.414632 0.716E-06 0.000030 0.114E-04 0.000000 0.453E-07 1.9829
|
|
11 -14.414633 0.443E-06 0.000049 0.906E-05 0.000000 0.257E-07 3.1990
|
|
127 -14.414632 0.122E-06 0.000038 0.208E-05 0.000000 0.753E-08 4.5281
|
|
194 -14.414632 0.196E-06 0.000040 0.350E-05 0.000000 0.112E-07 5.7131
|
|
331 -14.414632 0.133E-06 0.000038 0.227E-05 0.000000 0.837E-08 6.8434
|
|
599 -14.414632 0.985E-07 0.000038 0.174E-05 0.000000 0.589E-08 7.8512
|
|
857 -14.414632 0.791E-07 0.000039 0.137E-05 0.000000 0.480E-08 8.8845
|
|
1052 -14.414632 0.832E-07 0.000039 0.145E-05 0.000000 0.495E-08 10.0488
|
|
1371 -14.414632 0.720E-07 0.000039 0.126E-05 0.000000 0.425E-08 11.0780
|
|
1642 -14.414632 0.657E-07 0.000039 0.116E-05 0.000000 0.386E-08 12.2353
|
|
2094 -14.414632 0.575E-07 0.000039 0.102E-05 0.000000 0.334E-08 13.2860
|
|
2600 -14.414632 0.493E-07 0.000038 0.878E-06 0.000000 0.287E-08 14.3269
|
|
3217 -14.414632 0.442E-07 0.000038 0.774E-06 0.000000 0.264E-08 15.4674
|
|
3714 -14.414632 0.424E-07 0.000038 0.746E-06 0.000000 0.252E-08 16.4714
|
|
4383 -14.414632 0.406E-07 0.000038 0.702E-06 0.000000 0.246E-08 17.5573
|
|
4946 -14.414632 0.381E-07 0.000038 0.662E-06 0.000000 0.229E-08 18.5910
|
|
5490 -14.414632 0.363E-07 0.000038 0.635E-06 0.000000 0.217E-08 20.3445
|
|
6220 -14.414632 0.346E-07 0.000038 0.599E-06 0.000000 0.209E-08 21.4401
|
|
6902 -14.414632 0.329E-07 0.000038 0.574E-06 0.000000 0.198E-08 22.4452
|
|
7778 -14.414632 0.310E-07 0.000038 0.538E-06 0.000000 0.187E-08 23.4808
|
|
8521 -14.414632 0.297E-07 0.000038 0.519E-06 0.000000 0.178E-08 24.4845
|
|
9281 -14.414632 0.283E-07 0.000038 0.493E-06 0.000000 0.170E-08 25.4959
|
|
10073 -14.414632 0.265E-07 0.000038 0.462E-06 0.000000 0.159E-08 26.5258
|
|
10867 -14.414632 0.251E-07 0.000038 0.438E-06 0.000000 0.150E-08 27.5322
|
|
11668 -14.414632 0.244E-07 0.000038 0.425E-06 0.000000 0.146E-08 28.5323
|
|
12418 -14.414632 0.234E-07 0.000038 0.409E-06 0.000000 0.140E-08 29.6409
|
|
13306 -14.414632 0.225E-07 0.000038 0.393E-06 0.000000 0.134E-08 30.6459
|
|
14155 -14.414632 0.221E-07 0.000038 0.386E-06 0.000000 0.132E-08 31.6607
|
|
15034 -14.414632 0.215E-07 0.000038 0.375E-06 0.000000 0.129E-08 32.6776
|
|
15983 -14.414632 0.211E-07 0.000038 0.368E-06 0.000000 0.127E-08 33.6921
|
|
16874 -14.414632 0.205E-07 0.000038 0.357E-06 0.000000 0.123E-08 34.6921
|
|
17754 -14.414632 0.199E-07 0.000038 0.346E-06 0.000000 0.119E-08 35.7138
|
|
18678 -14.414632 0.195E-07 0.000038 0.341E-06 0.000000 0.116E-08 36.7304
|
|
19640 -14.414632 0.188E-07 0.000038 0.329E-06 0.000000 0.113E-08 37.7328
|
|
20537 -14.414632 0.183E-07 0.000038 0.320E-06 0.000000 0.110E-08 38.7739
|
|
21475 -14.414632 0.179E-07 0.000038 0.312E-06 0.000000 0.108E-08 39.7995
|
|
22433 -14.414632 0.176E-07 0.000038 0.306E-06 0.000000 0.106E-08 40.7996
|
|
23399 -14.414632 0.171E-07 0.000038 0.298E-06 0.000000 0.103E-08 41.8260
|
|
24371 -14.414632 0.169E-07 0.000038 0.293E-06 0.000000 0.102E-08 42.8346
|
|
25356 -14.414632 0.167E-07 0.000038 0.287E-06 0.000000 0.101E-08 43.8354
|
|
26306 -14.414632 0.163E-07 0.000038 0.282E-06 0.000000 0.989E-09 44.8357
|
|
27296 -14.414632 0.161E-07 0.000038 0.278E-06 0.000000 0.977E-09 45.8471
|
|
28268 -14.414632 0.159E-07 0.000038 0.275E-06 0.000000 0.967E-09 46.8482
|
|
29278 -14.414632 0.156E-07 0.000038 0.270E-06 0.000000 0.945E-09 47.8595
|
|
30244 -14.414632 0.156E-07 0.000038 0.269E-06 0.000000 0.941E-09 48.8655
|
|
31237 -14.414632 0.152E-07 0.000038 0.263E-06 0.000000 0.918E-09 49.8911
|
|
32276 -14.414632 0.149E-07 0.000038 0.257E-06 0.000000 0.902E-09 50.8956
|
|
33270 -14.414632 0.147E-07 0.000038 0.254E-06 0.000000 0.890E-09 51.8964
|
|
34248 -14.414632 0.145E-07 0.000038 0.251E-06 0.000000 0.880E-09 52.9025
|
|
35239 -14.414632 0.143E-07 0.000038 0.247E-06 0.000000 0.870E-09 53.9026
|
|
36269 -14.414632 0.141E-07 0.000038 0.243E-06 0.000000 0.859E-09 54.9042
|
|
37249 -14.414632 0.140E-07 0.000038 0.240E-06 0.000000 0.850E-09 55.9081
|
|
38253 -14.414632 0.138E-07 0.000038 0.238E-06 0.000000 0.840E-09 56.9139
|
|
39257 -14.414632 0.137E-07 0.000038 0.236E-06 0.000000 0.834E-09 57.9147
|
|
40271 -14.414632 0.135E-07 0.000038 0.233E-06 0.000000 0.822E-09 58.9194
|
|
41173 -14.414632 0.00 0.000038 0.00 0.000000 0.00 59.8351
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 4.028568 GB ] [ VIRT MEM : 6.868893 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2651.750465 s ] [ CPU TIME: 72477.427093 s ] <<<<< ..
|
|
|
|
* Number of generators 61129
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 4.028568 GB ] [ VIRT MEM : 6.868893 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2651.794942 s ] [ CPU TIME: 72478.666370 s ] <<<<< ..
|
|
|
|
* Number of selectors 61129
|
|
* pt2_n_tasks_max 7
|
|
* Number of tasks 61202
|
|
* Number of fragmented tasks 28
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 1.043421610556543
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.382379 0.446E-06 0.000026 0.628E-05 0.000000 0.310E-07 2.6080
|
|
14 -14.382379 0.285E-06 0.000028 0.475E-05 0.000000 0.177E-07 4.2621
|
|
51 -14.382379 0.116E-06 0.000024 0.199E-05 0.000000 0.712E-08 5.3700
|
|
113 -14.382379 0.716E-07 0.000023 0.115E-05 0.000000 0.472E-08 6.9850
|
|
204 -14.382379 0.783E-07 0.000025 0.138E-05 0.000000 0.469E-08 8.2126
|
|
276 -14.382379 0.851E-07 0.000025 0.152E-05 0.000000 0.492E-08 9.2175
|
|
375 -14.382379 0.803E-07 0.000027 0.149E-05 0.000000 0.451E-08 10.3109
|
|
471 -14.382379 0.719E-07 0.000027 0.129E-05 0.000000 0.424E-08 11.4432
|
|
626 -14.382379 0.597E-07 0.000027 0.107E-05 0.000000 0.351E-08 12.4922
|
|
749 -14.382379 0.511E-07 0.000027 0.913E-06 0.000000 0.303E-08 13.5223
|
|
941 -14.382379 0.429E-07 0.000026 0.759E-06 0.000000 0.257E-08 14.5792
|
|
1108 -14.382379 0.407E-07 0.000026 0.735E-06 0.000000 0.239E-08 15.6627
|
|
1279 -14.382379 0.363E-07 0.000026 0.652E-06 0.000000 0.214E-08 16.6646
|
|
1426 -14.382379 0.336E-07 0.000026 0.597E-06 0.000000 0.201E-08 17.8572
|
|
1749 -14.382379 0.317E-07 0.000026 0.578E-06 0.000000 0.185E-08 18.9389
|
|
2011 -14.382379 0.305E-07 0.000026 0.567E-06 0.000000 0.175E-08 20.1003
|
|
2349 -14.382379 0.288E-07 0.000026 0.541E-06 0.000000 0.164E-08 21.1562
|
|
2616 -14.382379 0.264E-07 0.000026 0.494E-06 0.000000 0.151E-08 22.2578
|
|
3000 -14.382379 0.245E-07 0.000026 0.458E-06 0.000000 0.140E-08 23.4722
|
|
3440 -14.382379 0.220E-07 0.000026 0.409E-06 0.000000 0.126E-08 24.4832
|
|
3833 -14.382379 0.216E-07 0.000026 0.407E-06 0.000000 0.123E-08 25.4978
|
|
4228 -14.382379 0.216E-07 0.000026 0.403E-06 0.000000 0.123E-08 26.6202
|
|
4662 -14.382379 0.205E-07 0.000026 0.383E-06 0.000000 0.117E-08 27.6243
|
|
5043 -14.382379 0.193E-07 0.000026 0.359E-06 0.000000 0.110E-08 28.6828
|
|
5501 -14.382379 0.192E-07 0.000026 0.351E-06 0.000000 0.112E-08 29.7245
|
|
5978 -14.382379 0.184E-07 0.000026 0.337E-06 0.000000 0.107E-08 30.8214
|
|
6392 -14.382379 0.177E-07 0.000026 0.325E-06 0.000000 0.103E-08 31.8472
|
|
6833 -14.382379 0.170E-07 0.000026 0.312E-06 0.000000 0.985E-09 32.8899
|
|
7339 -14.382379 0.161E-07 0.000026 0.296E-06 0.000000 0.935E-09 33.9205
|
|
7819 -14.382379 0.156E-07 0.000026 0.288E-06 0.000000 0.904E-09 34.9329
|
|
8359 -14.382379 0.153E-07 0.000026 0.283E-06 0.000000 0.879E-09 35.9382
|
|
8852 -14.382379 0.149E-07 0.000026 0.276E-06 0.000000 0.859E-09 36.9484
|
|
9383 -14.382379 0.144E-07 0.000026 0.267E-06 0.000000 0.830E-09 37.9640
|
|
9952 -14.382379 0.140E-07 0.000026 0.260E-06 0.000000 0.803E-09 38.9983
|
|
10465 -14.382379 0.137E-07 0.000026 0.253E-06 0.000000 0.786E-09 40.0788
|
|
11082 -14.382379 0.134E-07 0.000026 0.247E-06 0.000000 0.771E-09 41.0954
|
|
11621 -14.382379 0.129E-07 0.000026 0.238E-06 0.000000 0.743E-09 42.1257
|
|
12186 -14.382379 0.126E-07 0.000026 0.232E-06 0.000000 0.722E-09 43.1465
|
|
12821 -14.382379 0.123E-07 0.000026 0.226E-06 0.000000 0.715E-09 44.1642
|
|
13430 -14.382379 0.122E-07 0.000026 0.224E-06 0.000000 0.706E-09 45.1733
|
|
14013 -14.382379 0.118E-07 0.000026 0.216E-06 0.000000 0.683E-09 46.1820
|
|
14628 -14.382379 0.116E-07 0.000026 0.213E-06 0.000000 0.669E-09 47.1930
|
|
15241 -14.382379 0.114E-07 0.000026 0.210E-06 0.000000 0.659E-09 48.1965
|
|
15853 -14.382379 0.113E-07 0.000026 0.207E-06 0.000000 0.650E-09 49.2284
|
|
16505 -14.382379 0.111E-07 0.000026 0.203E-06 0.000000 0.640E-09 50.2336
|
|
17106 -14.382379 0.109E-07 0.000026 0.200E-06 0.000000 0.627E-09 51.2351
|
|
17731 -14.382379 0.107E-07 0.000026 0.197E-06 0.000000 0.621E-09 52.2386
|
|
18350 -14.382379 0.105E-07 0.000026 0.193E-06 0.000000 0.608E-09 53.3112
|
|
19040 -14.382379 0.102E-07 0.000026 0.187E-06 0.000000 0.591E-09 54.3417
|
|
19673 -14.382379 0.101E-07 0.000026 0.184E-06 0.000000 0.586E-09 55.3427
|
|
20330 -14.382379 0.994E-08 0.000026 0.181E-06 0.000000 0.579E-09 56.3464
|
|
20975 -14.382379 0.969E-08 0.000026 0.176E-06 0.000000 0.565E-09 57.3885
|
|
21682 -14.382379 0.957E-08 0.000026 0.175E-06 0.000000 0.556E-09 58.3954
|
|
22278 -14.382379 0.939E-08 0.000026 0.171E-06 0.000000 0.546E-09 59.4305
|
|
23004 -14.382379 0.919E-08 0.000026 0.168E-06 0.000000 0.535E-09 60.4450
|
|
23703 -14.382379 0.898E-08 0.000026 0.164E-06 0.000000 0.524E-09 61.4474
|
|
24374 -14.382379 0.884E-08 0.000026 0.161E-06 0.000000 0.515E-09 62.4649
|
|
25065 -14.382379 0.876E-08 0.000026 0.159E-06 0.000000 0.512E-09 63.4804
|
|
25701 -14.382379 0.858E-08 0.000026 0.156E-06 0.000000 0.503E-09 64.4911
|
|
26418 -14.382379 0.846E-08 0.000026 0.153E-06 0.000000 0.496E-09 65.4957
|
|
27114 -14.382379 0.831E-08 0.000026 0.151E-06 0.000000 0.487E-09 66.5091
|
|
27808 -14.382379 0.818E-08 0.000026 0.148E-06 0.000000 0.479E-09 67.5459
|
|
28489 -14.382379 0.808E-08 0.000026 0.147E-06 0.000000 0.472E-09 68.5799
|
|
29237 -14.382379 0.798E-08 0.000026 0.145E-06 0.000000 0.467E-09 69.5984
|
|
29952 -14.382379 0.789E-08 0.000026 0.143E-06 0.000000 0.463E-09 70.6032
|
|
30638 -14.382379 0.777E-08 0.000026 0.141E-06 0.000000 0.456E-09 71.6056
|
|
31356 -14.382379 0.772E-08 0.000026 0.140E-06 0.000000 0.454E-09 72.6061
|
|
32060 -14.382379 0.758E-08 0.000026 0.137E-06 0.000000 0.446E-09 73.6345
|
|
32776 -14.382379 0.758E-08 0.000026 0.137E-06 0.000000 0.445E-09 74.6428
|
|
33448 -14.382379 0.752E-08 0.000026 0.136E-06 0.000000 0.441E-09 75.6605
|
|
34178 -14.382379 0.740E-08 0.000026 0.134E-06 0.000000 0.434E-09 76.6714
|
|
34890 -14.382379 0.728E-08 0.000026 0.132E-06 0.000000 0.428E-09 77.6800
|
|
35600 -14.382379 0.718E-08 0.000026 0.130E-06 0.000000 0.422E-09 78.6871
|
|
36305 -14.382379 0.713E-08 0.000026 0.129E-06 0.000000 0.419E-09 79.6900
|
|
37018 -14.382379 0.714E-08 0.000026 0.129E-06 0.000000 0.421E-09 80.7011
|
|
37730 -14.382379 0.711E-08 0.000026 0.128E-06 0.000000 0.420E-09 81.7052
|
|
38440 -14.382379 0.704E-08 0.000026 0.127E-06 0.000000 0.416E-09 82.7093
|
|
39170 -14.382379 0.698E-08 0.000026 0.126E-06 0.000000 0.412E-09 83.7233
|
|
39889 -14.382379 0.689E-08 0.000026 0.124E-06 0.000000 0.407E-09 84.7442
|
|
40618 -14.382379 0.683E-08 0.000026 0.123E-06 0.000000 0.403E-09 85.7486
|
|
41366 -14.382379 0.680E-08 0.000026 0.123E-06 0.000000 0.401E-09 86.7898
|
|
42103 -14.382379 0.678E-08 0.000026 0.122E-06 0.000000 0.399E-09 87.8132
|
|
42821 -14.382379 0.673E-08 0.000026 0.121E-06 0.000000 0.397E-09 88.8194
|
|
43553 -14.382379 0.671E-08 0.000026 0.121E-06 0.000000 0.396E-09 89.8419
|
|
44274 -14.382379 0.666E-08 0.000026 0.120E-06 0.000000 0.394E-09 90.8482
|
|
45025 -14.382379 0.658E-08 0.000026 0.118E-06 0.000000 0.389E-09 91.8505
|
|
45755 -14.382379 0.650E-08 0.000026 0.117E-06 0.000000 0.384E-09 92.8516
|
|
46483 -14.382379 0.647E-08 0.000026 0.116E-06 0.000000 0.383E-09 93.8754
|
|
47228 -14.382379 0.643E-08 0.000026 0.116E-06 0.000000 0.381E-09 94.8783
|
|
47943 -14.382379 0.636E-08 0.000026 0.114E-06 0.000000 0.376E-09 95.8792
|
|
48677 -14.382379 0.629E-08 0.000026 0.113E-06 0.000000 0.372E-09 96.8794
|
|
49406 -14.382379 0.623E-08 0.000026 0.112E-06 0.000000 0.368E-09 97.8815
|
|
50140 -14.382379 0.615E-08 0.000026 0.111E-06 0.000000 0.364E-09 98.9157
|
|
50898 -14.382379 0.612E-08 0.000026 0.110E-06 0.000000 0.362E-09 99.9160
|
|
51625 -14.382379 0.607E-08 0.000026 0.109E-06 0.000000 0.359E-09 100.9161
|
|
52352 -14.382379 0.602E-08 0.000026 0.108E-06 0.000000 0.356E-09 101.9226
|
|
53079 -14.382379 0.602E-08 0.000026 0.108E-06 0.000000 0.356E-09 102.9263
|
|
53832 -14.382379 0.596E-08 0.000026 0.107E-06 0.000000 0.352E-09 103.9264
|
|
54576 -14.382379 0.590E-08 0.000026 0.106E-06 0.000000 0.349E-09 104.9268
|
|
55298 -14.382379 0.586E-08 0.000026 0.105E-06 0.000000 0.347E-09 105.9309
|
|
56050 -14.382379 0.580E-08 0.000026 0.104E-06 0.000000 0.343E-09 106.9360
|
|
56796 -14.382379 0.574E-08 0.000026 0.103E-06 0.000000 0.340E-09 107.9363
|
|
57528 -14.382379 0.570E-08 0.000026 0.102E-06 0.000000 0.337E-09 108.9409
|
|
58281 -14.382379 0.567E-08 0.000026 0.102E-06 0.000000 0.336E-09 109.9431
|
|
59019 -14.382379 0.562E-08 0.000026 0.101E-06 0.000000 0.333E-09 110.9528
|
|
59749 -14.382379 0.558E-08 0.000026 0.100E-06 0.000000 0.331E-09 111.9681
|
|
60514 -14.382379 0.554E-08 0.000026 0.994E-07 0.000000 0.328E-09 112.9719
|
|
61000 -14.382379 0.00 0.000026 0.00 0.000000 0.00 113.6167
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 4.076748 GB ] [ VIRT MEM : 6.866730 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2766.692660 s ] [ CPU TIME: 75632.813907 s ] <<<<< ..
|
|
|
|
* Number of generators 36001
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 4.076748 GB ] [ VIRT MEM : 6.866730 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2766.730153 s ] [ CPU TIME: 75633.820232 s ] <<<<< ..
|
|
|
|
* Number of selectors 36001
|
|
* pt2_n_tasks_max 4
|
|
* Number of tasks 36038
|
|
* Number of fragmented tasks 23
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 1.018106837831438
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.382379 0.180E-06 0.000018 0.307E-05 0.000000 0.107E-07 1.5508
|
|
41 -14.382379 0.101E-06 0.000022 0.162E-05 0.000000 0.663E-08 2.8078
|
|
79 -14.382379 0.106E-06 0.000025 0.173E-05 0.000000 0.693E-08 3.8703
|
|
194 -14.382379 0.106E-06 0.000026 0.202E-05 0.000000 0.586E-08 4.9342
|
|
349 -14.382379 0.670E-07 0.000025 0.123E-05 0.000000 0.394E-08 5.9374
|
|
467 -14.382379 0.647E-07 0.000025 0.122E-05 0.000000 0.367E-08 6.9386
|
|
689 -14.382379 0.759E-07 0.000026 0.141E-05 0.000000 0.423E-08 7.9727
|
|
928 -14.382379 0.760E-07 0.000027 0.141E-05 0.000000 0.421E-08 9.0745
|
|
1243 -14.382379 0.576E-07 0.000026 0.107E-05 0.000000 0.321E-08 10.1070
|
|
1539 -14.382379 0.506E-07 0.000026 0.939E-06 0.000000 0.283E-08 11.1278
|
|
1972 -14.382379 0.417E-07 0.000026 0.770E-06 0.000000 0.235E-08 12.1317
|
|
2445 -14.382379 0.345E-07 0.000026 0.632E-06 0.000000 0.197E-08 13.2900
|
|
2881 -14.382379 0.305E-07 0.000026 0.558E-06 0.000000 0.174E-08 14.2913
|
|
3452 -14.382379 0.264E-07 0.000026 0.479E-06 0.000000 0.153E-08 15.2957
|
|
3982 -14.382379 0.247E-07 0.000026 0.452E-06 0.000000 0.142E-08 16.3010
|
|
4480 -14.382379 0.237E-07 0.000026 0.437E-06 0.000000 0.135E-08 17.3582
|
|
5110 -14.382379 0.218E-07 0.000026 0.397E-06 0.000000 0.126E-08 18.4255
|
|
5780 -14.382379 0.203E-07 0.000026 0.371E-06 0.000000 0.117E-08 19.4400
|
|
6397 -14.382379 0.189E-07 0.000026 0.347E-06 0.000000 0.109E-08 20.4400
|
|
7044 -14.382379 0.180E-07 0.000026 0.330E-06 0.000000 0.104E-08 21.4417
|
|
7735 -14.382379 0.168E-07 0.000026 0.307E-06 0.000000 0.981E-09 22.4582
|
|
8433 -14.382379 0.156E-07 0.000026 0.284E-06 0.000000 0.915E-09 23.4654
|
|
9126 -14.382379 0.149E-07 0.000026 0.270E-06 0.000000 0.872E-09 24.4675
|
|
9875 -14.382379 0.142E-07 0.000026 0.258E-06 0.000000 0.830E-09 25.4676
|
|
10662 -14.382379 0.135E-07 0.000026 0.244E-06 0.000000 0.790E-09 26.4691
|
|
11464 -14.382379 0.134E-07 0.000026 0.243E-06 0.000000 0.781E-09 27.4936
|
|
12259 -14.382379 0.128E-07 0.000026 0.232E-06 0.000000 0.749E-09 28.5064
|
|
13108 -14.382379 0.123E-07 0.000026 0.222E-06 0.000000 0.722E-09 29.5065
|
|
13939 -14.382379 0.120E-07 0.000026 0.218E-06 0.000000 0.707E-09 30.5257
|
|
14805 -14.382379 0.116E-07 0.000026 0.210E-06 0.000000 0.682E-09 31.5325
|
|
15649 -14.382379 0.112E-07 0.000026 0.202E-06 0.000000 0.662E-09 32.5444
|
|
16499 -14.382379 0.110E-07 0.000026 0.198E-06 0.000000 0.646E-09 33.5444
|
|
17381 -14.382379 0.106E-07 0.000026 0.192E-06 0.000000 0.625E-09 34.5453
|
|
18255 -14.382379 0.103E-07 0.000026 0.185E-06 0.000000 0.604E-09 35.5690
|
|
19155 -14.382379 0.999E-08 0.000026 0.181E-06 0.000000 0.588E-09 36.5692
|
|
20051 -14.382379 0.978E-08 0.000026 0.177E-06 0.000000 0.574E-09 37.5791
|
|
20955 -14.382379 0.946E-08 0.000026 0.171E-06 0.000000 0.556E-09 38.5793
|
|
21850 -14.382379 0.921E-08 0.000026 0.167E-06 0.000000 0.542E-09 39.5899
|
|
22742 -14.382379 0.897E-08 0.000026 0.162E-06 0.000000 0.530E-09 40.5925
|
|
23651 -14.382379 0.871E-08 0.000026 0.157E-06 0.000000 0.516E-09 41.5925
|
|
24566 -14.382379 0.848E-08 0.000026 0.153E-06 0.000000 0.502E-09 42.5948
|
|
25487 -14.382379 0.842E-08 0.000026 0.151E-06 0.000000 0.498E-09 43.5949
|
|
26436 -14.382379 0.819E-08 0.000025 0.147E-06 0.000000 0.485E-09 44.5973
|
|
27346 -14.382379 0.801E-08 0.000025 0.144E-06 0.000000 0.475E-09 45.5976
|
|
28276 -14.382379 0.783E-08 0.000025 0.141E-06 0.000000 0.465E-09 46.5977
|
|
29168 -14.382379 0.779E-08 0.000025 0.140E-06 0.000000 0.461E-09 47.6332
|
|
30177 -14.382379 0.766E-08 0.000025 0.138E-06 0.000000 0.454E-09 48.6364
|
|
31115 -14.382379 0.752E-08 0.000025 0.135E-06 0.000000 0.446E-09 49.6608
|
|
32067 -14.382379 0.740E-08 0.000025 0.133E-06 0.000000 0.439E-09 50.6639
|
|
33010 -14.382379 0.727E-08 0.000025 0.131E-06 0.000000 0.431E-09 51.6660
|
|
33961 -14.382379 0.716E-08 0.000025 0.129E-06 0.000000 0.424E-09 52.6661
|
|
34922 -14.382379 0.710E-08 0.000025 0.128E-06 0.000000 0.420E-09 53.6662
|
|
35873 -14.382379 0.714E-08 0.000026 0.128E-06 0.000000 0.422E-09 54.6894
|
|
35901 -14.382379 0.00 0.000026 0.00 0.000000 0.00 54.7007
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 3.922707 GB ] [ VIRT MEM : 6.714233 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2822.550122 s ] [ CPU TIME: 77160.460206 s ] <<<<< ..
|
|
|
|
* Number of generators 61030
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 3.922707 GB ] [ VIRT MEM : 6.714233 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2822.594472 s ] [ CPU TIME: 77161.664932 s ] <<<<< ..
|
|
|
|
* Number of selectors 61030
|
|
* pt2_n_tasks_max 7
|
|
* Number of tasks 61103
|
|
* Number of fragmented tasks 28
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 1.043325253203511
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.382379 0.444E-06 0.000026 0.624E-05 0.000000 0.309E-07 2.5566
|
|
14 -14.382379 0.287E-06 0.000028 0.477E-05 0.000000 0.177E-07 4.1797
|
|
51 -14.382379 0.117E-06 0.000024 0.200E-05 0.000000 0.714E-08 5.3215
|
|
114 -14.382379 0.686E-07 0.000023 0.111E-05 0.000000 0.447E-08 6.9124
|
|
200 -14.382379 0.786E-07 0.000024 0.139E-05 0.000000 0.468E-08 7.9295
|
|
276 -14.382379 0.132E-06 0.000026 0.238E-05 0.000000 0.748E-08 9.1753
|
|
375 -14.382379 0.113E-06 0.000027 0.205E-05 0.000000 0.636E-08 10.2979
|
|
471 -14.382379 0.929E-07 0.000027 0.169E-05 0.000000 0.527E-08 11.4219
|
|
627 -14.382379 0.741E-07 0.000027 0.135E-05 0.000000 0.421E-08 12.4520
|
|
749 -14.382379 0.630E-07 0.000027 0.114E-05 0.000000 0.360E-08 13.4986
|
|
943 -14.382379 0.520E-07 0.000027 0.936E-06 0.000000 0.300E-08 14.5527
|
|
1108 -14.382379 0.476E-07 0.000027 0.867E-06 0.000000 0.272E-08 15.6486
|
|
1277 -14.382379 0.421E-07 0.000026 0.765E-06 0.000000 0.242E-08 16.6678
|
|
1423 -14.382379 0.387E-07 0.000026 0.698E-06 0.000000 0.225E-08 17.8085
|
|
1747 -14.382379 0.354E-07 0.000026 0.650E-06 0.000000 0.203E-08 18.9476
|
|
2010 -14.382379 0.335E-07 0.000026 0.623E-06 0.000000 0.190E-08 20.0762
|
|
2348 -14.382379 0.311E-07 0.000026 0.585E-06 0.000000 0.175E-08 21.1443
|
|
2610 -14.382379 0.285E-07 0.000026 0.532E-06 0.000000 0.161E-08 22.2398
|
|
2989 -14.382379 0.255E-07 0.000026 0.474E-06 0.000000 0.145E-08 23.2398
|
|
3279 -14.382379 0.236E-07 0.000026 0.438E-06 0.000000 0.135E-08 24.2432
|
|
3717 -14.382379 0.222E-07 0.000026 0.415E-06 0.000000 0.126E-08 25.2609
|
|
4154 -14.382379 0.219E-07 0.000026 0.408E-06 0.000000 0.125E-08 26.2687
|
|
4563 -14.382379 0.207E-07 0.000026 0.385E-06 0.000000 0.118E-08 27.3448
|
|
5014 -14.382379 0.202E-07 0.000026 0.374E-06 0.000000 0.115E-08 28.3489
|
|
5308 -14.382379 0.198E-07 0.000026 0.366E-06 0.000000 0.113E-08 29.3542
|
|
5754 -14.382379 0.188E-07 0.000026 0.348E-06 0.000000 0.108E-08 30.4024
|
|
6225 -14.382379 0.182E-07 0.000026 0.336E-06 0.000000 0.104E-08 31.5106
|
|
6736 -14.382379 0.173E-07 0.000026 0.320E-06 0.000000 0.987E-09 32.5294
|
|
7133 -14.382379 0.168E-07 0.000026 0.310E-06 0.000000 0.964E-09 33.5672
|
|
7634 -14.382379 0.166E-07 0.000026 0.303E-06 0.000000 0.962E-09 34.5907
|
|
8161 -14.382379 0.165E-07 0.000026 0.304E-06 0.000000 0.952E-09 35.6822
|
|
8727 -14.382379 0.157E-07 0.000026 0.288E-06 0.000000 0.906E-09 36.7151
|
|
9236 -14.382379 0.151E-07 0.000026 0.277E-06 0.000000 0.875E-09 37.7213
|
|
9783 -14.382379 0.146E-07 0.000026 0.269E-06 0.000000 0.845E-09 38.7461
|
|
10340 -14.382379 0.141E-07 0.000026 0.259E-06 0.000000 0.813E-09 39.7926
|
|
10911 -14.382379 0.135E-07 0.000026 0.247E-06 0.000000 0.783E-09 40.8181
|
|
11474 -14.382379 0.133E-07 0.000026 0.243E-06 0.000000 0.768E-09 41.8271
|
|
12020 -14.382379 0.129E-07 0.000026 0.235E-06 0.000000 0.744E-09 42.8287
|
|
12598 -14.382379 0.126E-07 0.000026 0.230E-06 0.000000 0.727E-09 43.8465
|
|
13158 -14.382379 0.124E-07 0.000026 0.227E-06 0.000000 0.719E-09 44.9018
|
|
13846 -14.382379 0.121E-07 0.000026 0.221E-06 0.000000 0.698E-09 45.9088
|
|
14423 -14.382379 0.118E-07 0.000026 0.216E-06 0.000000 0.681E-09 46.9532
|
|
15050 -14.382379 0.116E-07 0.000026 0.213E-06 0.000000 0.671E-09 47.9709
|
|
15691 -14.382379 0.116E-07 0.000026 0.212E-06 0.000000 0.671E-09 49.0315
|
|
16347 -14.382379 0.114E-07 0.000026 0.209E-06 0.000000 0.661E-09 50.0362
|
|
16970 -14.382379 0.112E-07 0.000026 0.205E-06 0.000000 0.645E-09 51.0390
|
|
17563 -14.382379 0.112E-07 0.000026 0.203E-06 0.000000 0.648E-09 52.0448
|
|
18163 -14.382379 0.110E-07 0.000026 0.200E-06 0.000000 0.637E-09 53.0450
|
|
18822 -14.382379 0.106E-07 0.000026 0.194E-06 0.000000 0.619E-09 54.0524
|
|
19459 -14.382379 0.105E-07 0.000026 0.190E-06 0.000000 0.612E-09 55.0673
|
|
20046 -14.382379 0.103E-07 0.000026 0.187E-06 0.000000 0.603E-09 56.0823
|
|
20777 -14.382379 0.101E-07 0.000026 0.183E-06 0.000000 0.594E-09 57.0853
|
|
21416 -14.382379 0.992E-08 0.000026 0.180E-06 0.000000 0.581E-09 58.0853
|
|
22070 -14.382379 0.981E-08 0.000026 0.178E-06 0.000000 0.573E-09 59.1376
|
|
22763 -14.382379 0.961E-08 0.000026 0.174E-06 0.000000 0.562E-09 60.1488
|
|
23433 -14.382379 0.938E-08 0.000026 0.170E-06 0.000000 0.549E-09 61.1705
|
|
24143 -14.382379 0.920E-08 0.000026 0.167E-06 0.000000 0.538E-09 62.1718
|
|
24794 -14.382379 0.904E-08 0.000026 0.164E-06 0.000000 0.529E-09 63.1958
|
|
25508 -14.382379 0.886E-08 0.000026 0.160E-06 0.000000 0.520E-09 64.1958
|
|
26158 -14.382379 0.871E-08 0.000026 0.158E-06 0.000000 0.511E-09 65.1982
|
|
26847 -14.382379 0.855E-08 0.000026 0.155E-06 0.000000 0.501E-09 66.2112
|
|
27554 -14.382379 0.839E-08 0.000026 0.152E-06 0.000000 0.492E-09 67.3004
|
|
28301 -14.382379 0.824E-08 0.000026 0.149E-06 0.000000 0.484E-09 68.3006
|
|
28984 -14.382379 0.820E-08 0.000026 0.148E-06 0.000000 0.481E-09 69.3014
|
|
29677 -14.382379 0.808E-08 0.000026 0.146E-06 0.000000 0.474E-09 70.3231
|
|
30394 -14.382379 0.795E-08 0.000026 0.144E-06 0.000000 0.466E-09 71.3512
|
|
31085 -14.382379 0.784E-08 0.000026 0.142E-06 0.000000 0.459E-09 72.3563
|
|
31804 -14.382379 0.772E-08 0.000026 0.140E-06 0.000000 0.453E-09 73.3563
|
|
32495 -14.382379 0.759E-08 0.000026 0.137E-06 0.000000 0.446E-09 74.3637
|
|
33173 -14.382379 0.755E-08 0.000026 0.137E-06 0.000000 0.442E-09 75.3683
|
|
33876 -14.382379 0.742E-08 0.000026 0.134E-06 0.000000 0.435E-09 76.3774
|
|
34596 -14.382379 0.731E-08 0.000026 0.132E-06 0.000000 0.429E-09 77.4055
|
|
35318 -14.382379 0.719E-08 0.000026 0.130E-06 0.000000 0.422E-09 78.4056
|
|
36019 -14.382379 0.715E-08 0.000026 0.129E-06 0.000000 0.420E-09 79.4077
|
|
36722 -14.382379 0.712E-08 0.000026 0.129E-06 0.000000 0.417E-09 80.4108
|
|
37420 -14.382379 0.707E-08 0.000026 0.128E-06 0.000000 0.415E-09 81.4109
|
|
38151 -14.382379 0.709E-08 0.000026 0.128E-06 0.000000 0.418E-09 82.4111
|
|
38848 -14.382379 0.701E-08 0.000026 0.126E-06 0.000000 0.413E-09 83.4137
|
|
39576 -14.382379 0.693E-08 0.000026 0.125E-06 0.000000 0.408E-09 84.4138
|
|
40293 -14.382379 0.684E-08 0.000026 0.123E-06 0.000000 0.403E-09 85.4151
|
|
41009 -14.382379 0.679E-08 0.000026 0.122E-06 0.000000 0.399E-09 86.4153
|
|
41712 -14.382379 0.674E-08 0.000026 0.122E-06 0.000000 0.397E-09 87.4196
|
|
42433 -14.382379 0.670E-08 0.000026 0.121E-06 0.000000 0.394E-09 88.4222
|
|
43156 -14.382379 0.665E-08 0.000026 0.120E-06 0.000000 0.391E-09 89.4226
|
|
43857 -14.382379 0.660E-08 0.000026 0.119E-06 0.000000 0.388E-09 90.4255
|
|
44570 -14.382379 0.655E-08 0.000026 0.118E-06 0.000000 0.386E-09 91.4312
|
|
45302 -14.382379 0.650E-08 0.000026 0.117E-06 0.000000 0.383E-09 92.4425
|
|
46054 -14.382379 0.643E-08 0.000026 0.116E-06 0.000000 0.379E-09 93.4427
|
|
46776 -14.382379 0.644E-08 0.000026 0.116E-06 0.000000 0.380E-09 94.4631
|
|
47519 -14.382379 0.639E-08 0.000026 0.115E-06 0.000000 0.376E-09 95.4635
|
|
48238 -14.382379 0.631E-08 0.000026 0.114E-06 0.000000 0.372E-09 96.4888
|
|
48981 -14.382379 0.624E-08 0.000026 0.112E-06 0.000000 0.368E-09 97.4911
|
|
49710 -14.382379 0.618E-08 0.000026 0.111E-06 0.000000 0.364E-09 98.5161
|
|
50446 -14.382379 0.613E-08 0.000026 0.110E-06 0.000000 0.361E-09 99.5254
|
|
51192 -14.382379 0.608E-08 0.000026 0.109E-06 0.000000 0.360E-09 100.5257
|
|
51915 -14.382379 0.604E-08 0.000026 0.109E-06 0.000000 0.357E-09 101.5259
|
|
52656 -14.382379 0.600E-08 0.000026 0.108E-06 0.000000 0.354E-09 102.5260
|
|
53385 -14.382379 0.597E-08 0.000026 0.108E-06 0.000000 0.352E-09 103.5268
|
|
54116 -14.382379 0.591E-08 0.000026 0.106E-06 0.000000 0.349E-09 104.5410
|
|
54870 -14.382379 0.587E-08 0.000026 0.106E-06 0.000000 0.347E-09 105.5443
|
|
55597 -14.382379 0.582E-08 0.000026 0.105E-06 0.000000 0.343E-09 106.5454
|
|
56337 -14.382379 0.575E-08 0.000026 0.103E-06 0.000000 0.340E-09 107.5454
|
|
57064 -14.382379 0.573E-08 0.000026 0.103E-06 0.000000 0.339E-09 108.5482
|
|
57813 -14.382379 0.567E-08 0.000026 0.102E-06 0.000000 0.336E-09 109.6027
|
|
58588 -14.382379 0.564E-08 0.000026 0.101E-06 0.000000 0.334E-09 110.6076
|
|
59335 -14.382379 0.560E-08 0.000026 0.100E-06 0.000000 0.331E-09 111.6096
|
|
60070 -14.382379 0.555E-08 0.000026 0.997E-07 0.000000 0.329E-09 112.6107
|
|
60803 -14.382379 0.550E-08 0.000026 0.988E-07 0.000000 0.326E-09 113.6124
|
|
60900 -14.382379 0.00 0.000025 0.00 0.000000 0.00 113.7551
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 4.097900 GB ] [ VIRT MEM : 6.889694 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2937.683121 s ] [ CPU TIME: 80321.161927 s ] <<<<< ..
|
|
|
|
* Number of generators 50557
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 4.097900 GB ] [ VIRT MEM : 6.889694 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2937.724587 s ] [ CPU TIME: 80322.248576 s ] <<<<< ..
|
|
|
|
* Number of selectors 50557
|
|
* pt2_n_tasks_max 6
|
|
* Number of tasks 50630
|
|
* Number of fragmented tasks 37
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 1.032845971696079
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.380265 0.956E-06 0.000062 0.116E-04 0.000000 0.933E-07 2.6975
|
|
19 -14.380264 0.322E-06 0.000055 0.575E-05 0.000000 0.190E-07 3.7004
|
|
30 -14.380264 0.241E-06 0.000057 0.425E-05 0.000000 0.147E-07 5.0354
|
|
92 -14.380264 0.275E-06 0.000059 0.541E-05 0.000000 0.160E-07 6.0601
|
|
192 -14.380265 0.166E-06 0.000062 0.296E-05 0.000000 0.111E-07 7.2048
|
|
274 -14.380265 0.130E-06 0.000062 0.226E-05 0.000000 0.880E-08 8.2196
|
|
338 -14.380265 0.114E-06 0.000061 0.194E-05 0.000000 0.773E-08 9.2642
|
|
467 -14.380264 0.941E-07 0.000060 0.159E-05 0.000000 0.632E-08 10.3158
|
|
575 -14.380264 0.831E-07 0.000060 0.137E-05 0.000000 0.583E-08 11.6726
|
|
804 -14.380264 0.706E-07 0.000059 0.114E-05 0.000000 0.502E-08 12.8105
|
|
1012 -14.380264 0.688E-07 0.000060 0.116E-05 0.000000 0.467E-08 13.8854
|
|
1306 -14.380264 0.621E-07 0.000060 0.107E-05 0.000000 0.415E-08 14.9074
|
|
1490 -14.380264 0.570E-07 0.000060 0.971E-06 0.000000 0.387E-08 15.9153
|
|
1811 -14.380264 0.497E-07 0.000059 0.834E-06 0.000000 0.343E-08 17.1423
|
|
2097 -14.380264 0.469E-07 0.000059 0.782E-06 0.000000 0.322E-08 18.1530
|
|
2467 -14.380264 0.429E-07 0.000059 0.714E-06 0.000000 0.297E-08 19.1990
|
|
2837 -14.380264 0.422E-07 0.000060 0.724E-06 0.000000 0.283E-08 20.2770
|
|
3235 -14.380264 0.391E-07 0.000060 0.670E-06 0.000000 0.263E-08 21.4073
|
|
3666 -14.380264 0.362E-07 0.000059 0.618E-06 0.000000 0.244E-08 22.5394
|
|
4165 -14.380264 0.332E-07 0.000059 0.560E-06 0.000000 0.227E-08 23.5744
|
|
4499 -14.380264 0.321E-07 0.000059 0.540E-06 0.000000 0.220E-08 24.5809
|
|
5042 -14.380264 0.298E-07 0.000059 0.498E-06 0.000000 0.206E-08 25.5892
|
|
5498 -14.380264 0.281E-07 0.000059 0.467E-06 0.000000 0.195E-08 26.5997
|
|
6008 -14.380264 0.270E-07 0.000059 0.448E-06 0.000000 0.188E-08 27.6007
|
|
6510 -14.380264 0.258E-07 0.000059 0.427E-06 0.000000 0.180E-08 28.7586
|
|
7101 -14.380264 0.250E-07 0.000059 0.416E-06 0.000000 0.173E-08 29.7703
|
|
7622 -14.380264 0.240E-07 0.000059 0.399E-06 0.000000 0.167E-08 30.8280
|
|
8163 -14.380264 0.234E-07 0.000059 0.388E-06 0.000000 0.162E-08 31.8456
|
|
8880 -14.380264 0.227E-07 0.000059 0.381E-06 0.000000 0.156E-08 33.0320
|
|
9528 -14.380264 0.218E-07 0.000059 0.363E-06 0.000000 0.151E-08 34.1198
|
|
10223 -14.380264 0.208E-07 0.000059 0.345E-06 0.000000 0.145E-08 35.1212
|
|
10849 -14.380264 0.201E-07 0.000059 0.333E-06 0.000000 0.140E-08 36.1425
|
|
11550 -14.380264 0.197E-07 0.000059 0.326E-06 0.000000 0.137E-08 37.1924
|
|
12227 -14.380264 0.192E-07 0.000059 0.317E-06 0.000000 0.133E-08 38.2001
|
|
12879 -14.380264 0.187E-07 0.000059 0.309E-06 0.000000 0.130E-08 39.2152
|
|
13599 -14.380264 0.182E-07 0.000059 0.301E-06 0.000000 0.127E-08 40.2338
|
|
14285 -14.380264 0.178E-07 0.000060 0.294E-06 0.000000 0.125E-08 41.2717
|
|
15020 -14.380264 0.173E-07 0.000059 0.285E-06 0.000000 0.121E-08 42.2986
|
|
15756 -14.380264 0.170E-07 0.000060 0.278E-06 0.000000 0.118E-08 43.3161
|
|
16478 -14.380264 0.165E-07 0.000059 0.269E-06 0.000000 0.115E-08 44.3196
|
|
17182 -14.380264 0.162E-07 0.000059 0.265E-06 0.000000 0.113E-08 45.3425
|
|
17864 -14.380264 0.160E-07 0.000060 0.262E-06 0.000000 0.112E-08 46.3654
|
|
18621 -14.380264 0.155E-07 0.000059 0.255E-06 0.000000 0.109E-08 47.3753
|
|
19367 -14.380264 0.153E-07 0.000060 0.250E-06 0.000000 0.107E-08 48.3803
|
|
20153 -14.380264 0.150E-07 0.000060 0.247E-06 0.000000 0.105E-08 49.3923
|
|
20887 -14.380264 0.148E-07 0.000060 0.244E-06 0.000000 0.103E-08 50.4149
|
|
21660 -14.380264 0.145E-07 0.000060 0.240E-06 0.000000 0.101E-08 51.4281
|
|
22462 -14.380264 0.142E-07 0.000060 0.235E-06 0.000000 0.994E-09 52.4303
|
|
23222 -14.380264 0.140E-07 0.000060 0.230E-06 0.000000 0.977E-09 53.4450
|
|
24016 -14.380264 0.138E-07 0.000060 0.227E-06 0.000000 0.963E-09 54.4538
|
|
24813 -14.380264 0.136E-07 0.000060 0.223E-06 0.000000 0.949E-09 55.4613
|
|
25572 -14.380264 0.134E-07 0.000060 0.219E-06 0.000000 0.936E-09 56.4717
|
|
26398 -14.380264 0.132E-07 0.000060 0.216E-06 0.000000 0.921E-09 57.4793
|
|
27196 -14.380264 0.130E-07 0.000060 0.213E-06 0.000000 0.908E-09 58.4980
|
|
28003 -14.380264 0.127E-07 0.000060 0.208E-06 0.000000 0.892E-09 59.5009
|
|
28786 -14.380264 0.126E-07 0.000060 0.206E-06 0.000000 0.882E-09 60.5010
|
|
29607 -14.380264 0.124E-07 0.000060 0.203E-06 0.000000 0.872E-09 61.5010
|
|
30406 -14.380264 0.123E-07 0.000059 0.200E-06 0.000000 0.864E-09 62.5082
|
|
31217 -14.380264 0.121E-07 0.000059 0.198E-06 0.000000 0.852E-09 63.5131
|
|
32032 -14.380264 0.120E-07 0.000059 0.195E-06 0.000000 0.840E-09 64.5133
|
|
32844 -14.380264 0.118E-07 0.000059 0.193E-06 0.000000 0.830E-09 65.5163
|
|
33688 -14.380264 0.116E-07 0.000059 0.190E-06 0.000000 0.818E-09 66.5588
|
|
34530 -14.380264 0.115E-07 0.000059 0.188E-06 0.000000 0.807E-09 67.5589
|
|
35336 -14.380264 0.114E-07 0.000060 0.186E-06 0.000000 0.800E-09 68.5589
|
|
36180 -14.380264 0.113E-07 0.000060 0.184E-06 0.000000 0.791E-09 69.5617
|
|
37004 -14.380264 0.112E-07 0.000060 0.182E-06 0.000000 0.782E-09 70.5628
|
|
37829 -14.380264 0.111E-07 0.000060 0.182E-06 0.000000 0.778E-09 71.5630
|
|
38656 -14.380264 0.110E-07 0.000060 0.180E-06 0.000000 0.767E-09 72.5683
|
|
39467 -14.380264 0.108E-07 0.000060 0.178E-06 0.000000 0.759E-09 73.5730
|
|
40283 -14.380264 0.108E-07 0.000060 0.178E-06 0.000000 0.754E-09 74.5731
|
|
41132 -14.380264 0.107E-07 0.000060 0.176E-06 0.000000 0.748E-09 75.5747
|
|
41959 -14.380264 0.106E-07 0.000060 0.174E-06 0.000000 0.742E-09 76.5792
|
|
42821 -14.380264 0.105E-07 0.000060 0.173E-06 0.000000 0.735E-09 77.5874
|
|
43680 -14.380264 0.104E-07 0.000060 0.170E-06 0.000000 0.726E-09 78.5876
|
|
44501 -14.380264 0.103E-07 0.000060 0.169E-06 0.000000 0.720E-09 79.5906
|
|
45358 -14.380264 0.102E-07 0.000060 0.168E-06 0.000000 0.713E-09 80.5906
|
|
46190 -14.380264 0.101E-07 0.000060 0.167E-06 0.000000 0.707E-09 81.5925
|
|
47057 -14.380264 0.100E-07 0.000060 0.165E-06 0.000000 0.700E-09 82.5925
|
|
47908 -14.380264 0.994E-08 0.000060 0.163E-06 0.000000 0.693E-09 83.5935
|
|
48751 -14.380264 0.990E-08 0.000060 0.163E-06 0.000000 0.689E-09 84.5936
|
|
49583 -14.380264 0.980E-08 0.000060 0.161E-06 0.000000 0.682E-09 85.5936
|
|
50347 -14.380264 0.00 0.000060 0.00 0.000000 0.00 86.4813
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 4.104256 GB ] [ VIRT MEM : 6.894341 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3025.486850 s ] [ CPU TIME: 82729.884561 s ] <<<<< ..
|
|
|
|
* Number of generators 51175
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 4.104256 GB ] [ VIRT MEM : 6.894341 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3025.528515 s ] [ CPU TIME: 82731.045154 s ] <<<<< ..
|
|
|
|
* Number of selectors 51175
|
|
* pt2_n_tasks_max 6
|
|
* Number of tasks 51248
|
|
* Number of fragmented tasks 37
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 1.033447475172579
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.380265 0.955E-06 0.000063 0.116E-04 0.000000 0.933E-07 2.6481
|
|
24 -14.380264 0.281E-06 0.000059 0.507E-05 0.000000 0.163E-07 4.2185
|
|
48 -14.380264 0.210E-06 0.000056 0.329E-05 0.000000 0.164E-07 5.7309
|
|
159 -14.380264 0.191E-06 0.000062 0.343E-05 0.000000 0.127E-07 6.7366
|
|
209 -14.380265 0.154E-06 0.000062 0.271E-05 0.000000 0.104E-07 7.9651
|
|
307 -14.380264 0.123E-06 0.000062 0.209E-05 0.000000 0.838E-08 9.0109
|
|
439 -14.380264 0.979E-07 0.000061 0.165E-05 0.000000 0.659E-08 10.2406
|
|
503 -14.380264 0.907E-07 0.000061 0.150E-05 0.000000 0.628E-08 11.2544
|
|
740 -14.380264 0.737E-07 0.000060 0.120E-05 0.000000 0.521E-08 12.3199
|
|
873 -14.380264 0.679E-07 0.000060 0.111E-05 0.000000 0.478E-08 13.3394
|
|
1129 -14.380264 0.668E-07 0.000061 0.115E-05 0.000000 0.443E-08 14.6197
|
|
1409 -14.380264 0.597E-07 0.000061 0.102E-05 0.000000 0.402E-08 15.8304
|
|
1697 -14.380264 0.523E-07 0.000060 0.883E-06 0.000000 0.358E-08 16.8463
|
|
1984 -14.380264 0.490E-07 0.000060 0.822E-06 0.000000 0.335E-08 17.8522
|
|
2237 -14.380264 0.459E-07 0.000060 0.772E-06 0.000000 0.314E-08 18.8690
|
|
2601 -14.380264 0.423E-07 0.000060 0.710E-06 0.000000 0.290E-08 19.9575
|
|
2977 -14.380264 0.404E-07 0.000060 0.692E-06 0.000000 0.273E-08 21.0478
|
|
3341 -14.380264 0.380E-07 0.000060 0.651E-06 0.000000 0.256E-08 22.1015
|
|
3772 -14.380264 0.355E-07 0.000060 0.604E-06 0.000000 0.241E-08 23.2091
|
|
4200 -14.380264 0.333E-07 0.000060 0.562E-06 0.000000 0.227E-08 24.2305
|
|
4587 -14.380264 0.318E-07 0.000060 0.537E-06 0.000000 0.218E-08 25.2469
|
|
5032 -14.380264 0.300E-07 0.000060 0.503E-06 0.000000 0.207E-08 26.2505
|
|
5373 -14.380264 0.287E-07 0.000060 0.478E-06 0.000000 0.198E-08 27.3053
|
|
5935 -14.380264 0.271E-07 0.000060 0.448E-06 0.000000 0.188E-08 28.3054
|
|
6351 -14.380264 0.262E-07 0.000060 0.433E-06 0.000000 0.183E-08 29.3311
|
|
6896 -14.380264 0.254E-07 0.000060 0.424E-06 0.000000 0.176E-08 30.3893
|
|
7420 -14.380264 0.244E-07 0.000060 0.405E-06 0.000000 0.170E-08 31.3893
|
|
8026 -14.380264 0.233E-07 0.000060 0.387E-06 0.000000 0.162E-08 32.3939
|
|
8529 -14.380264 0.228E-07 0.000060 0.381E-06 0.000000 0.158E-08 33.4334
|
|
9132 -14.380264 0.223E-07 0.000060 0.372E-06 0.000000 0.154E-08 34.4359
|
|
9679 -14.380264 0.215E-07 0.000060 0.358E-06 0.000000 0.149E-08 35.4627
|
|
10249 -14.380264 0.207E-07 0.000060 0.343E-06 0.000000 0.144E-08 36.4761
|
|
10878 -14.380264 0.200E-07 0.000060 0.332E-06 0.000000 0.140E-08 37.4934
|
|
11478 -14.380264 0.196E-07 0.000060 0.325E-06 0.000000 0.137E-08 38.5033
|
|
12047 -14.380264 0.194E-07 0.000060 0.321E-06 0.000000 0.135E-08 39.5033
|
|
12709 -14.380264 0.188E-07 0.000060 0.309E-06 0.000000 0.131E-08 40.5198
|
|
13372 -14.380264 0.184E-07 0.000060 0.303E-06 0.000000 0.129E-08 41.5259
|
|
14029 -14.380264 0.181E-07 0.000060 0.298E-06 0.000000 0.126E-08 42.5388
|
|
14663 -14.380264 0.176E-07 0.000060 0.289E-06 0.000000 0.123E-08 43.5429
|
|
15346 -14.380264 0.171E-07 0.000060 0.281E-06 0.000000 0.120E-08 44.5533
|
|
16028 -14.380264 0.166E-07 0.000060 0.272E-06 0.000000 0.117E-08 45.5593
|
|
16696 -14.380264 0.162E-07 0.000060 0.265E-06 0.000000 0.114E-08 46.5724
|
|
17349 -14.380264 0.160E-07 0.000060 0.261E-06 0.000000 0.112E-08 47.5725
|
|
17944 -14.380264 0.158E-07 0.000060 0.259E-06 0.000000 0.111E-08 48.6047
|
|
18705 -14.380264 0.154E-07 0.000060 0.253E-06 0.000000 0.108E-08 49.6107
|
|
19394 -14.380264 0.152E-07 0.000060 0.248E-06 0.000000 0.107E-08 50.6637
|
|
20131 -14.380264 0.149E-07 0.000060 0.245E-06 0.000000 0.105E-08 51.6649
|
|
20820 -14.380264 0.147E-07 0.000060 0.242E-06 0.000000 0.103E-08 52.6649
|
|
21562 -14.380264 0.145E-07 0.000060 0.238E-06 0.000000 0.101E-08 53.6815
|
|
22282 -14.380264 0.143E-07 0.000060 0.235E-06 0.000000 0.998E-09 54.6959
|
|
23014 -14.380264 0.140E-07 0.000060 0.230E-06 0.000000 0.980E-09 55.7027
|
|
23740 -14.380264 0.138E-07 0.000060 0.227E-06 0.000000 0.966E-09 56.7055
|
|
24479 -14.380264 0.136E-07 0.000060 0.223E-06 0.000000 0.950E-09 57.7384
|
|
25224 -14.380264 0.134E-07 0.000060 0.219E-06 0.000000 0.940E-09 58.7527
|
|
25986 -14.380264 0.132E-07 0.000060 0.216E-06 0.000000 0.925E-09 59.7832
|
|
26746 -14.380264 0.130E-07 0.000060 0.214E-06 0.000000 0.915E-09 60.7964
|
|
27495 -14.380264 0.128E-07 0.000060 0.210E-06 0.000000 0.901E-09 61.8003
|
|
28245 -14.380264 0.126E-07 0.000060 0.206E-06 0.000000 0.886E-09 62.8291
|
|
29005 -14.380264 0.125E-07 0.000060 0.204E-06 0.000000 0.877E-09 63.8502
|
|
29760 -14.380264 0.124E-07 0.000060 0.201E-06 0.000000 0.869E-09 64.8639
|
|
30525 -14.380264 0.122E-07 0.000060 0.198E-06 0.000000 0.860E-09 65.8740
|
|
31236 -14.380264 0.121E-07 0.000060 0.197E-06 0.000000 0.849E-09 66.8837
|
|
32030 -14.380264 0.119E-07 0.000060 0.194E-06 0.000000 0.838E-09 67.8839
|
|
32764 -14.380264 0.118E-07 0.000060 0.193E-06 0.000000 0.829E-09 68.8857
|
|
33552 -14.380264 0.116E-07 0.000060 0.189E-06 0.000000 0.818E-09 69.8857
|
|
34298 -14.380264 0.115E-07 0.000060 0.187E-06 0.000000 0.808E-09 70.9026
|
|
35051 -14.380264 0.114E-07 0.000060 0.186E-06 0.000000 0.801E-09 71.9241
|
|
35832 -14.380264 0.113E-07 0.000060 0.184E-06 0.000000 0.793E-09 72.9298
|
|
36595 -14.380264 0.112E-07 0.000060 0.183E-06 0.000000 0.786E-09 73.9348
|
|
37353 -14.380264 0.111E-07 0.000060 0.182E-06 0.000000 0.781E-09 74.9350
|
|
38116 -14.380264 0.110E-07 0.000060 0.181E-06 0.000000 0.773E-09 75.9404
|
|
38878 -14.380264 0.109E-07 0.000060 0.179E-06 0.000000 0.765E-09 76.9553
|
|
39655 -14.380264 0.108E-07 0.000060 0.176E-06 0.000000 0.756E-09 77.9604
|
|
40412 -14.380264 0.107E-07 0.000060 0.176E-06 0.000000 0.752E-09 78.9605
|
|
41179 -14.380264 0.107E-07 0.000060 0.175E-06 0.000000 0.748E-09 79.9809
|
|
41957 -14.380264 0.106E-07 0.000060 0.173E-06 0.000000 0.743E-09 80.9810
|
|
42744 -14.380264 0.105E-07 0.000060 0.172E-06 0.000000 0.736E-09 82.0023
|
|
43542 -14.380264 0.104E-07 0.000060 0.170E-06 0.000000 0.729E-09 83.0023
|
|
44315 -14.380264 0.103E-07 0.000060 0.169E-06 0.000000 0.722E-09 84.0033
|
|
45083 -14.380264 0.102E-07 0.000060 0.168E-06 0.000000 0.716E-09 85.0055
|
|
45869 -14.380264 0.102E-07 0.000060 0.167E-06 0.000000 0.711E-09 86.0072
|
|
46642 -14.380264 0.101E-07 0.000060 0.166E-06 0.000000 0.706E-09 87.0094
|
|
47429 -14.380264 0.100E-07 0.000060 0.164E-06 0.000000 0.699E-09 88.0110
|
|
48199 -14.380264 0.992E-08 0.000060 0.163E-06 0.000000 0.693E-09 89.0111
|
|
48970 -14.380264 0.986E-08 0.000060 0.162E-06 0.000000 0.688E-09 90.0113
|
|
49760 -14.380264 0.977E-08 0.000060 0.160E-06 0.000000 0.682E-09 91.0319
|
|
50553 -14.380264 0.967E-08 0.000060 0.159E-06 0.000000 0.676E-09 92.0438
|
|
50964 -14.380264 0.00 0.000060 0.00 0.000000 0.00 92.5648
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 4.095287 GB ] [ VIRT MEM : 6.884808 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3119.431339 s ] [ CPU TIME: 85310.440103 s ] <<<<< ..
|
|
|
|
* Number of generators 43643
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 4.095287 GB ] [ VIRT MEM : 6.884808 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3119.469474 s ] [ CPU TIME: 85311.501965 s ] <<<<< ..
|
|
|
|
* Number of selectors 43643
|
|
* pt2_n_tasks_max 5
|
|
* Number of tasks 43712
|
|
* Number of fragmented tasks 48
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 1.025830688364804
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.380264 0.104E-05 0.000051 0.173E-04 0.000000 0.594E-07 2.4010
|
|
29 -14.380265 0.119E-05 0.000077 0.232E-04 0.000000 0.623E-07 3.4247
|
|
39 -14.380265 0.895E-06 0.000075 0.173E-04 0.000000 0.471E-07 4.8116
|
|
125 -14.380265 0.400E-06 0.000071 0.769E-05 0.000000 0.212E-07 5.8906
|
|
243 -14.380265 0.257E-06 0.000071 0.491E-05 0.000000 0.139E-07 7.0488
|
|
300 -14.380265 0.213E-06 0.000069 0.404E-05 0.000000 0.117E-07 8.2501
|
|
470 -14.380265 0.145E-06 0.000068 0.268E-05 0.000000 0.819E-08 9.2706
|
|
690 -14.380265 0.121E-06 0.000068 0.219E-05 0.000000 0.703E-08 10.3379
|
|
856 -14.380265 0.101E-06 0.000067 0.182E-05 0.000000 0.600E-08 11.3762
|
|
1116 -14.380265 0.822E-07 0.000066 0.145E-05 0.000000 0.497E-08 12.8340
|
|
1567 -14.380265 0.702E-07 0.000066 0.125E-05 0.000000 0.421E-08 13.8896
|
|
1920 -14.380264 0.621E-07 0.000066 0.110E-05 0.000000 0.373E-08 14.9862
|
|
2242 -14.380264 0.548E-07 0.000065 0.965E-06 0.000000 0.332E-08 16.0583
|
|
2732 -14.380265 0.549E-07 0.000066 0.984E-06 0.000000 0.327E-08 17.0810
|
|
3136 -14.380265 0.517E-07 0.000067 0.928E-06 0.000000 0.306E-08 18.1078
|
|
3620 -14.380264 0.475E-07 0.000066 0.855E-06 0.000000 0.280E-08 19.1439
|
|
4064 -14.380265 0.450E-07 0.000066 0.812E-06 0.000000 0.265E-08 20.1521
|
|
4438 -14.380265 0.446E-07 0.000067 0.811E-06 0.000000 0.261E-08 21.1605
|
|
4985 -14.380265 0.435E-07 0.000068 0.794E-06 0.000000 0.252E-08 22.2120
|
|
5638 -14.380265 0.404E-07 0.000067 0.734E-06 0.000000 0.236E-08 23.3629
|
|
6301 -14.380265 0.371E-07 0.000067 0.672E-06 0.000000 0.218E-08 24.3896
|
|
6972 -14.380265 0.344E-07 0.000067 0.622E-06 0.000000 0.203E-08 25.3961
|
|
7593 -14.380264 0.321E-07 0.000066 0.579E-06 0.000000 0.190E-08 26.5425
|
|
8300 -14.380265 0.312E-07 0.000066 0.563E-06 0.000000 0.184E-08 27.5544
|
|
8944 -14.380265 0.308E-07 0.000067 0.558E-06 0.000000 0.181E-08 28.5583
|
|
9545 -14.380265 0.293E-07 0.000066 0.529E-06 0.000000 0.172E-08 29.5886
|
|
10334 -14.380264 0.276E-07 0.000066 0.498E-06 0.000000 0.163E-08 30.5979
|
|
11041 -14.380264 0.263E-07 0.000066 0.472E-06 0.000000 0.157E-08 31.7426
|
|
11871 -14.380264 0.254E-07 0.000066 0.455E-06 0.000000 0.151E-08 32.7690
|
|
12591 -14.380264 0.245E-07 0.000066 0.438E-06 0.000000 0.146E-08 33.7893
|
|
13376 -14.380265 0.245E-07 0.000066 0.441E-06 0.000000 0.145E-08 34.8848
|
|
14197 -14.380265 0.237E-07 0.000066 0.427E-06 0.000000 0.140E-08 35.9381
|
|
14966 -14.380265 0.230E-07 0.000066 0.415E-06 0.000000 0.136E-08 36.9609
|
|
15880 -14.380264 0.220E-07 0.000066 0.395E-06 0.000000 0.131E-08 37.9621
|
|
16630 -14.380264 0.217E-07 0.000066 0.392E-06 0.000000 0.129E-08 38.9688
|
|
17505 -14.380264 0.212E-07 0.000066 0.381E-06 0.000000 0.125E-08 39.9708
|
|
18321 -14.380264 0.206E-07 0.000066 0.371E-06 0.000000 0.122E-08 40.9953
|
|
19140 -14.380265 0.203E-07 0.000066 0.364E-06 0.000000 0.120E-08 42.0030
|
|
19979 -14.380265 0.197E-07 0.000066 0.354E-06 0.000000 0.117E-08 43.0047
|
|
20836 -14.380265 0.193E-07 0.000066 0.347E-06 0.000000 0.115E-08 44.0059
|
|
21624 -14.380265 0.190E-07 0.000066 0.342E-06 0.000000 0.113E-08 45.0061
|
|
22446 -14.380265 0.187E-07 0.000066 0.337E-06 0.000000 0.111E-08 46.0251
|
|
23318 -14.380265 0.184E-07 0.000066 0.330E-06 0.000000 0.109E-08 47.0381
|
|
24180 -14.380265 0.181E-07 0.000066 0.325E-06 0.000000 0.107E-08 48.0495
|
|
25040 -14.380265 0.177E-07 0.000066 0.319E-06 0.000000 0.105E-08 49.0671
|
|
25926 -14.380265 0.173E-07 0.000066 0.311E-06 0.000000 0.103E-08 50.0854
|
|
26773 -14.380265 0.169E-07 0.000066 0.304E-06 0.000000 0.101E-08 51.0901
|
|
27639 -14.380264 0.166E-07 0.000066 0.298E-06 0.000000 0.989E-09 52.0950
|
|
28516 -14.380265 0.164E-07 0.000066 0.293E-06 0.000000 0.975E-09 53.0987
|
|
29397 -14.380264 0.161E-07 0.000066 0.288E-06 0.000000 0.958E-09 54.1011
|
|
30284 -14.380264 0.159E-07 0.000066 0.285E-06 0.000000 0.946E-09 55.1308
|
|
31188 -14.380264 0.156E-07 0.000066 0.280E-06 0.000000 0.931E-09 56.1317
|
|
32042 -14.380264 0.155E-07 0.000066 0.278E-06 0.000000 0.923E-09 57.1325
|
|
32940 -14.380264 0.152E-07 0.000066 0.272E-06 0.000000 0.906E-09 58.1490
|
|
33827 -14.380264 0.150E-07 0.000066 0.269E-06 0.000000 0.897E-09 59.1522
|
|
34712 -14.380264 0.147E-07 0.000066 0.263E-06 0.000000 0.881E-09 60.1584
|
|
35622 -14.380264 0.145E-07 0.000066 0.258E-06 0.000000 0.867E-09 61.1585
|
|
36507 -14.380264 0.144E-07 0.000066 0.257E-06 0.000000 0.859E-09 62.1587
|
|
37409 -14.380264 0.142E-07 0.000066 0.253E-06 0.000000 0.847E-09 63.1658
|
|
38314 -14.380264 0.140E-07 0.000066 0.249E-06 0.000000 0.835E-09 64.1658
|
|
39219 -14.380264 0.138E-07 0.000066 0.247E-06 0.000000 0.827E-09 65.1661
|
|
40121 -14.380264 0.137E-07 0.000066 0.246E-06 0.000000 0.821E-09 66.1662
|
|
41004 -14.380264 0.136E-07 0.000066 0.243E-06 0.000000 0.812E-09 67.1662
|
|
41928 -14.380264 0.134E-07 0.000066 0.240E-06 0.000000 0.802E-09 68.1709
|
|
42858 -14.380264 0.133E-07 0.000066 0.238E-06 0.000000 0.794E-09 69.1843
|
|
43383 -14.380264 0.00 0.000066 0.00 0.000000 0.00 69.7499
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
2.472286255561676E-007 -1.656334759473781E-009 3.058714935532027E-010
|
|
2.634674600386221E-011 3.178126227011113E-008 -1.271311553511324E-009
|
|
-2.353732733314208E-008 -3.082962170561603E-010 1.168491069822774E-009
|
|
-1.511990395809442E-010
|
|
-1.656334759473781E-009 2.455633747626212E-007 -4.665527233729304E-010
|
|
1.056099297815573E-010 2.301278345497637E-008 1.962450434137960E-009
|
|
3.137373771111171E-008 4.087040567420472E-012 3.860989625880275E-011
|
|
4.863950558856074E-011
|
|
3.058714935532027E-010 -4.665527233729304E-010 2.584336522108732E-007
|
|
2.695372469133164E-012 5.462312204521065E-011 -4.536003376921042E-008
|
|
1.939417867413083E-009 -2.379358699508659E-011 2.766056332085284E-011
|
|
-4.342011244343799E-013
|
|
2.634674600386221E-011 1.056099297815573E-010 2.695372469133164E-012
|
|
1.845110360096417E-007 5.000739625106264E-011 -6.669396933914648E-011
|
|
1.281282316899382E-011 6.118159831622174E-010 4.420028095506371E-012
|
|
-5.658981112115532E-010
|
|
3.178126227011113E-008 2.301278345497637E-008 5.462312204521065E-011
|
|
5.000739625106264E-011 1.233705738449561E-007 1.200068721712535E-011
|
|
-7.195888662478870E-010 -1.639517749904425E-011 -2.198254662409395E-011
|
|
7.080255525962232E-012
|
|
-1.271311553511324E-009 1.962450434137960E-009 -4.536003376921042E-008
|
|
-6.669396933914648E-011 1.200068721712535E-011 1.227536987417335E-007
|
|
-8.714772766403313E-012 -5.741177758482309E-011 -2.754939301846873E-011
|
|
-4.717634344339440E-012
|
|
-2.353732733314208E-008 3.137373771111171E-008 1.939417867413083E-009
|
|
1.281282316899382E-011 -7.195888662478870E-010 -8.714772766403313E-012
|
|
1.231540593581588E-007 -6.044327038262945E-012 -4.982171302454070E-011
|
|
-1.972125673166229E-010
|
|
-3.082962170561603E-010 4.087040567420472E-012 -2.379358699508659E-011
|
|
6.118159831622174E-010 -1.639517749904425E-011 -5.741177758482309E-011
|
|
-6.044327038262945E-012 3.065739585995607E-007 4.434982466759031E-010
|
|
-1.298245222965909E-009
|
|
1.168491069822774E-009 3.860989625880275E-011 2.766056332085284E-011
|
|
4.420028095506371E-012 -2.198254662409395E-011 -2.754939301846873E-011
|
|
-4.982171302454070E-011 4.434982466759031E-010 3.113264826037651E-007
|
|
-1.870388128825948E-011
|
|
-1.511990395809442E-010 4.863950558856074E-011 -4.342011244343799E-013
|
|
-5.658981112115532E-010 7.080255525962232E-012 -4.717634344339440E-012
|
|
-1.972125673166229E-010 -1.298245222965909E-009 -1.870388128825948E-011
|
|
3.389764380532680E-007
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 3.877800 GB ] [ VIRT MEM : 6.434669 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3190.636144 s ] [ CPU TIME: 87262.034646 s ] <<<<< ..
|
|
|
|
* Number of generators 215174
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.174837 1.176520 1.007601 1.014047
|
|
1.001053 1.000000 1.001053 1.004387 1.004388
|
|
1.002284
|
|
|
|
.. >>>>> [ RES MEM : 3.877800 GB ] [ VIRT MEM : 6.434669 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3190.651503 s ] [ CPU TIME: 87262.464487 s ] <<<<< ..
|
|
|
|
* Number of selectors 215174
|
|
* pt2_n_tasks_max 12
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.174837 1.176520 1.007601 1.014047
|
|
1.001053 1.000000 1.001053 1.004387 1.004388
|
|
1.002284
|
|
* Correlation ratio 0.9999120643613822
|
|
|
|
Summary at N_det = 247989
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
# E -14.55180325 -14.55180324 -14.55180315 -14.41462961 -14.38237762 -14.38237746 -14.38237732 -14.38026037 -14.38026025 -14.38025997
|
|
# Excit. (au) 0.00000000 0.00000001 0.00000010 0.13717363 0.16942563 0.16942579 0.16942593 0.17154288 0.17154300 0.17154328
|
|
# Excit. (eV) 0.00000000 0.00000034 0.00000261 3.73268618 4.61030797 4.61031225 4.61031606 4.66792139 4.66792451 4.66793230
|
|
# PT2 -0.00000336 0.00000001 -0.00000334 0.00000001 -0.00000342 0.00000000 -0.00000252 0.00000000 -0.00000170 0.00000000 -0.00000169 0.00000000 -0.00000169 0.00000000 -0.00000408 0.00000000 -0.00000414 0.00000000 -0.00000451 0.00000000
|
|
# rPT2 -0.00000336 0.00000001 -0.00000334 0.00000001 -0.00000342 0.00000000 -0.00000252 0.00000000 -0.00000170 0.00000000 -0.00000169 0.00000000 -0.00000169 0.00000000 -0.00000408 0.00000000 -0.00000414 0.00000000 -0.00000451 0.00000000
|
|
#
|
|
# E+PT2 -14.55180661 0.00000001 -14.55180657 0.00000001 -14.55180658 0.00000000 -14.41463214 0.00000000 -14.38237932 0.00000000 -14.38237916 0.00000000 -14.38237901 0.00000000 -14.38026445 0.00000000 -14.38026439 0.00000000 -14.38026448 0.00000000
|
|
# E+rPT2 -14.55180661 0.00000001 -14.55180657 0.00000001 -14.55180658 0.00000000 -14.41463214 0.00000000 -14.38237932 0.00000000 -14.38237916 0.00000000 -14.38237901 0.00000000 -14.38026445 0.00000000 -14.38026439 0.00000000 -14.38026448 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000001 0.00000004 0.00000001 0.00000004 0.00000001 0.13717448 0.00000001 0.16942729 0.00000001 0.16942746 0.00000001 0.16942760 0.00000001 0.17154216 0.00000001 0.17154222 0.00000001 0.17154213 0.00000001
|
|
# Excit. (eV) 0.00000000 0.00000026 0.00000106 0.00000026 0.00000101 0.00000018 3.73270908 0.00000018 4.61035331 0.00000018 4.61035771 0.00000018 4.61036161 0.00000018 4.66790179 0.00000018 4.66790343 0.00000018 4.66790105 0.00000018
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
|
|
N_det = 247989
|
|
N_states = 10
|
|
N_sop = 75447
|
|
|
|
* State 1
|
|
< S^2 > = 1.99999949664027
|
|
E = -14.5518032488123
|
|
Variance = 5.038760534554126E-005 +/- 1.165835374242447E-007
|
|
PT norm = 4.972209021714268E-004 +/- 4.211982648869047E-007
|
|
PT2 = -3.364052885077555E-006 +/- 6.719468410242423E-009
|
|
rPT2 = -3.364052053387589E-006 +/- 6.719466748997894E-009
|
|
E+PT2 = -14.5518066128652 +/- 6.719468410242423E-009
|
|
E+rPT2 = -14.5518066128644 +/- 6.719466748997894E-009
|
|
|
|
* State 2
|
|
< S^2 > = 2.00000038314337
|
|
E = -14.5518032363416
|
|
Variance = 4.996995458158217E-005 +/- 1.159199096876340E-007
|
|
PT norm = 4.955435144996060E-004 +/- 4.165839786232240E-007
|
|
PT2 = -3.337446464110966E-006 +/- 6.657200739309954E-009
|
|
rPT2 = -3.337445644556551E-006 +/- 6.657199104545675E-009
|
|
E+PT2 = -14.5518065737881 +/- 6.657200739309954E-009
|
|
E+rPT2 = -14.5518065737873 +/- 6.657199104545675E-009
|
|
|
|
* State 3
|
|
< S^2 > = 2.00000006351946
|
|
E = -14.5518031527780
|
|
Variance = 5.008800568284251E-005 +/- 0.000000000000000E+000
|
|
PT norm = 5.083637007211207E-004 +/- 0.000000000000000E+000
|
|
PT2 = -3.422919009954395E-006 +/- 0.000000000000000E+000
|
|
rPT2 = -3.422918125357162E-006 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.5518065756970 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.5518065756961 +/- 0.000000000000000E+000
|
|
|
|
* State 4
|
|
< S^2 > = 2.00000085173100
|
|
E = -14.4146296143587
|
|
Variance = 3.770389164634758E-005 +/- 0.000000000000000E+000
|
|
PT norm = 4.295474781786545E-004 +/- 0.000000000000000E+000
|
|
PT2 = -2.522321909115277E-006 +/- 0.000000000000000E+000
|
|
rPT2 = -2.522321443719134E-006 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.4146321366807 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.4146321366802 +/- 0.000000000000000E+000
|
|
|
|
* State 5
|
|
< S^2 > = 1.99999897326476
|
|
E = -14.3823776206634
|
|
Variance = 2.562101396182280E-005 +/- 0.000000000000000E+000
|
|
PT norm = 3.512414751206868E-004 +/- 0.000000000000000E+000
|
|
PT2 = -1.697773216791099E-006 +/- 0.000000000000000E+000
|
|
rPT2 = -1.697773007335869E-006 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3823793184366 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3823793184364 +/- 0.000000000000000E+000
|
|
|
|
* State 6
|
|
< S^2 > = 2.00000056870930
|
|
E = -14.3823774631895
|
|
Variance = 2.553947735052000E-005 +/- 0.000000000000000E+000
|
|
PT norm = 3.503622393205831E-004 +/- 0.000000000000000E+000
|
|
PT2 = -1.693489336901388E-006 +/- 0.000000000000000E+000
|
|
rPT2 = -1.693489129019334E-006 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3823791566788 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3823791566786 +/- 0.000000000000000E+000
|
|
|
|
* State 7
|
|
< S^2 > = 2.00000057034319
|
|
E = -14.3823773231455
|
|
Variance = 2.548619339203733E-005 +/- 0.000000000000000E+000
|
|
PT norm = 3.509331266183898E-004 +/- 0.000000000000000E+000
|
|
PT2 = -1.690234006729296E-006 +/- 0.000000000000000E+000
|
|
rPT2 = -1.690233798570143E-006 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3823790133795 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3823790133793 +/- 0.000000000000000E+000
|
|
|
|
* State 8
|
|
< S^2 > = 1.99999972922099
|
|
E = -14.3802603673454
|
|
Variance = 5.969375447812427E-005 +/- 0.000000000000000E+000
|
|
PT norm = 5.536912123192499E-004 +/- 0.000000000000000E+000
|
|
PT2 = -4.084421316663533E-006 +/- 0.000000000000000E+000
|
|
rPT2 = -4.084420064486705E-006 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3802644517668 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3802644517655 +/- 0.000000000000000E+000
|
|
|
|
* State 9
|
|
< S^2 > = 2.00000025448781
|
|
E = -14.3802602527907
|
|
Variance = 6.030072105346800E-005 +/- 0.000000000000000E+000
|
|
PT norm = 5.579663812486959E-004 +/- 0.000000000000000E+000
|
|
PT2 = -4.138740191561574E-006 +/- 0.000000000000000E+000
|
|
rPT2 = -4.138738903062549E-006 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3802643915309 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3802643915296 +/- 0.000000000000000E+000
|
|
|
|
* State 10
|
|
< S^2 > = 1.99999991606384
|
|
E = -14.3802599664384
|
|
Variance = 6.579428531393090E-005 +/- 0.000000000000000E+000
|
|
PT norm = 5.822168307883825E-004 +/- 0.000000000000000E+000
|
|
PT2 = -4.512431223707702E-006 +/- 0.000000000000000E+000
|
|
rPT2 = -4.512429694100358E-006 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3802644788697 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3802644788681 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 1.247071956811396E-008 3.393456965704703E-007
|
|
Delta E = 9.603436446070646E-008 2.613229182536216E-006
|
|
Delta E = 0.137173634453596 3.73268617584660
|
|
Delta E = 0.169425628148973 4.61030796876447
|
|
Delta E = 0.169425785622881 4.61031225384943
|
|
Delta E = 0.169425925666863 4.61031606464176
|
|
Delta E = 0.171542881466909 4.66792138858894
|
|
Delta E = 0.171542996021662 4.66792450578377
|
|
Delta E = 0.171543282373902 4.66793229782814
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 3.907714060355487E-008 1.063343572571493E-006
|
|
Delta E = 3.716823965271843E-008 1.011399711649313E-006
|
|
Delta E = 0.137174476184572 3.73270908052205
|
|
Delta E = 0.169427294428642 4.61035331056144
|
|
Delta E = 0.169427456186429 4.61035771221676
|
|
Delta E = 0.169427599485741 4.61036161159117
|
|
Delta E = 0.171542161098477 4.66790178635782
|
|
Delta E = 0.171542221334356 4.66790342546020
|
|
Delta E = 0.171542133995563 4.66790104884968
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 3.907712882296939E-008 1.063343252005309E-006
|
|
Delta E = 3.716829291495017E-008 1.011401160989027E-006
|
|
Delta E = 0.137174476184206 3.73270908051209
|
|
Delta E = 0.169427294428020 4.61035331054452
|
|
Delta E = 0.169427456185806 4.61035771219979
|
|
Delta E = 0.169427599485118 4.61036161157421
|
|
Delta E = 0.171542161098898 4.66790178636927
|
|
Delta E = 0.171542221334813 4.66790342547264
|
|
Delta E = 0.171542133996262 4.66790104886868
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3757946860598
|
|
Vee = 4.31355777374823
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5104336634993
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3757866500547
|
|
Vee = 4.31355418829303
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5104292254201
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3757811917999
|
|
Vee = 4.31355199064514
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5104260483767
|
|
|
|
State 4
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.5303377641271
|
|
Vee = 3.74036558154202
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3753425682263
|
|
|
|
State 5
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3732439502551
|
|
Vee = 3.65166965737039
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3391966722213
|
|
|
|
State 6
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3732581917893
|
|
Vee = 3.65167801345845
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3392027151414
|
|
|
|
State 7
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3732415294992
|
|
Vee = 3.65166819603122
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3391960103225
|
|
|
|
State 8
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9380529767779
|
|
Vee = 4.21907752691690
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3387150825156
|
|
|
|
State 9
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9380521067497
|
|
Vee = 4.21907519651445
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3387166574446
|
|
|
|
State 10
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9380501598488
|
|
Vee = 4.21907421249207
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3387159809183
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0000 -14.55180630
|
|
-0.0001 -14.55180648
|
|
-0.0003 -14.55180682
|
|
-0.0000 -14.55078679
|
|
-0.0000 -14.54965295
|
|
-0.0455 -14.55022004
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.55180627 0.00000003 0.00000088
|
|
-0.0001 -14.55180636 0.00000012 0.00000321
|
|
-0.0003 -14.55180695 -0.00000013 -0.00000342
|
|
-0.0040 -14.55181235 -0.00102557 -0.02790713
|
|
-0.0066 -14.55180967 -0.00215672 -0.05868731
|
|
-0.0482 -14.55156568 -0.00134563 -0.03661656
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.55180626 0.00000004 0.00000110
|
|
-0.0001 -14.55180636 0.00000011 0.00000311
|
|
-0.0003 -14.55180698 -0.00000015 -0.00000418
|
|
-0.0035 -14.55183025 -0.00104347 -0.02839417
|
|
-0.0066 -14.55175804 -0.00210508 -0.05728220
|
|
-0.0482 -14.55147944 -0.00125940 -0.03427003
|
|
=========== =================== =================== ===================
|
|
|
|
State 4
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.41463192 0.13717438 3.73270646
|
|
-0.0001 -14.41463216 0.13717431 3.73270464
|
|
-0.0003 -14.41463273 0.13717409 3.73269870
|
|
-0.0019 -14.41465527 0.13613152 3.70432869
|
|
-0.0051 -14.41459978 0.13505317 3.67498542
|
|
-0.0424 -14.41435172 0.13586832 3.69716673
|
|
=========== =================== =================== ===================
|
|
|
|
State 5
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.38237917 0.16942713 4.61034893
|
|
-0.0000 -14.38237932 0.16942716 4.61034971
|
|
-0.0002 -14.38237962 0.16942720 4.61035080
|
|
-0.0012 -14.38238924 0.16839754 4.58233235
|
|
-0.0042 -14.38235681 0.16729614 4.55236162
|
|
-0.0413 -14.38220220 0.16801784 4.57200014
|
|
=========== =================== =================== ===================
|
|
|
|
State 6
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.38237903 0.16942727 4.61035262
|
|
-0.0000 -14.38237905 0.16942743 4.61035695
|
|
-0.0002 -14.38237969 0.16942713 4.61034880
|
|
-0.0013 -14.38239228 0.16839451 4.58224978
|
|
-0.0044 -14.38234785 0.16730511 4.55260565
|
|
-0.0418 -14.38217648 0.16804357 4.57270013
|
|
=========== =================== =================== ===================
|
|
|
|
State 7
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.38237885 0.16942745 4.61035759
|
|
-0.0000 -14.38237904 0.16942744 4.61035728
|
|
-0.0002 -14.38237939 0.16942743 4.61035700
|
|
-0.0013 -14.38239444 0.16839234 4.58219084
|
|
-0.0043 -14.38234939 0.16730357 4.55256373
|
|
-0.0418 -14.38216843 0.16805161 4.57291900
|
|
=========== =================== =================== ===================
|
|
|
|
State 8
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.38026408 0.17154222 4.66790326
|
|
-0.0001 -14.38026428 0.17154219 4.66790271
|
|
-0.0029 -14.38026607 0.17154075 4.66786351
|
|
-0.0034 -14.38026551 0.17052127 4.64012194
|
|
-0.0062 -14.38025019 0.16940276 4.60968579
|
|
-0.0515 -14.38003981 0.17018023 4.63084176
|
|
=========== =================== =================== ===================
|
|
|
|
State 9
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.38026399 0.17154231 4.66790581
|
|
-0.0001 -14.38026428 0.17154220 4.66790285
|
|
-0.0029 -14.38026597 0.17154085 4.66786604
|
|
-0.0034 -14.38026545 0.17052134 4.64012382
|
|
-0.0062 -14.38025059 0.16940236 4.60967494
|
|
-0.0515 -14.38004170 0.17017835 4.63079049
|
|
=========== =================== =================== ===================
|
|
|
|
State 10
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0003 -14.38026389 0.17154241 4.66790865
|
|
-0.0409 -14.38026084 0.17154563 4.66799630
|
|
-0.0004 -14.36607613 0.18573069 5.05399142
|
|
-0.0023 -14.35880761 0.19197917 5.22402136
|
|
-0.0059 -14.35424532 0.19540763 5.31731460
|
|
-0.0414 -14.35513814 0.19508190 5.30845106
|
|
=========== =================== =================== ===================
|
|
|
|
* Number of unique alpha determinants 57459
|
|
* Number of unique beta determinants 103
|
|
|
|
.. >>>>> [ RES MEM : 4.196987 GB ] [ VIRT MEM : 6.777344 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3470.254528 s ] [ CPU TIME: 94795.357853 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 10
|
|
* Number of states in diagonalization 40
|
|
* Number of determinants 573277
|
|
* Number of threads for diagonalization 28
|
|
* Memory(Gb) 8.109829202294350
|
|
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
|
|
===== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
0 -14.5342191504 2.001003 0.863E-01 -14.5338740142 2.000528 0.633E-01 -14.4096111438 2.000247 0.586E-02 -14.3773979146 2.000201 0.875E-02 -14.3762102128 2.000272 0.669E-01 -14.3753397151 2.000267 0.136E+00 -14.3665792409 2.000498 0.127E-01 -14.2159575697 2.000021 0.808E+00 -14.2156135568 2.000024 0.228E+01 -14.1916018680 2.000053 0.392E+00
|
|
1 -14.5500331090 2.000023 0.532E-02 -14.5484401456 2.000112 0.676E-02 -14.5211516738 2.000661 0.297E+01 -14.4140660187 2.000019 0.374E-03 -14.3819116411 2.000012 0.394E-02 -14.3810237895 2.000034 0.443E-01 -14.3796261477 2.000067 0.296E+00 -14.3788027035 2.000036 0.115E-02 -14.2558585691 2.000004 0.161E+00 -14.2373986174 2.000008 0.272E+00
|
|
2 -14.5515189694 2.000004 0.734E-04 -14.5512120931 2.000014 0.102E-03 -14.5473065521 2.000226 0.634E-02 -14.4145221996 2.000004 0.671E-04 -14.3823155268 2.000001 0.210E-03 -14.3820886290 2.000007 0.754E-02 -14.3819648436 2.000010 0.545E-02 -14.3799953682 2.000007 0.151E-03 -14.3670236504 2.000331 0.600E-02 -14.3407863182 2.000035 0.266E-01
|
|
3 -14.5517476375 2.000000 0.999E-05 -14.5516237253 2.000001 0.340E-04 -14.5511978686 2.000022 0.115E-03 -14.4146113243 2.000000 0.662E-05 -14.3823674386 2.000000 0.659E-05 -14.3822847147 2.000001 0.391E-03 -14.3822489535 2.000001 0.255E-03 -14.3802140037 2.000001 0.275E-04 -14.3786103038 2.000022 0.642E-03 -14.3764004257 2.000002 0.844E-02
|
|
4 -14.5517876373 2.000000 0.275E-05 -14.5517223118 2.000001 0.127E-04 -14.5516394110 2.000002 0.260E-04 -14.4146259739 2.000000 0.155E-05 -14.3823757153 2.000000 0.700E-06 -14.3823373259 2.000000 0.178E-04 -14.3823239338 2.000000 0.129E-04 -14.3802473484 2.000000 0.618E-05 -14.3799298826 2.000003 0.107E-03 -14.3796594707 2.000000 0.627E-03
|
|
5 -14.5517983874 2.000000 0.117E-05 -14.5517679683 2.000000 0.399E-05 -14.5517322583 2.000000 0.851E-05 -14.4146298037 2.000000 0.438E-06 -14.3823776436 2.000000 0.218E-06 -14.3823604467 2.000000 0.380E-05 -14.3823556706 2.000000 0.287E-05 -14.3802572509 2.000000 0.131E-05 -14.3801731692 2.000000 0.182E-04 -14.3801538936 2.000000 0.715E-04
|
|
6 -14.5518028522 2.000000 0.405E-06 -14.5517886801 2.000000 0.121E-05 -14.5517714742 2.000000 0.321E-05 -14.4146309825 2.000000 0.146E-06 -14.3823783071 2.000000 0.817E-07 -14.3823704609 2.000000 0.717E-06 -14.3823676171 2.000000 0.112E-05 -14.3802607973 2.000000 0.385E-06 -14.3802372055 2.000000 0.688E-05 -14.3802275879 2.000000 0.855E-05
|
|
7 -14.5518044948 2.000000 0.172E-06 -14.5517968585 2.000000 0.689E-06 -14.5517885030 2.000000 0.150E-05 -14.4146314142 2.000000 0.431E-07 -14.3823785760 2.000000 0.408E-07 -14.3823742404 2.000000 0.349E-06 -14.3823725107 2.000000 0.536E-06 -14.3802622195 2.000000 0.173E-06 -14.3802543635 2.000000 0.240E-05 -14.3802501998 2.000000 0.234E-05
|
|
8 -14.5518051657 2.000000 0.685E-07 -14.5518008759 2.000000 0.449E-06 -14.5517972700 2.000000 0.860E-06 -14.4146315645 2.000000 0.120E-07 -14.3823786922 2.000000 0.138E-07 -14.3823759410 2.000000 0.292E-06 -14.3823753623 2.000000 0.359E-06 -14.3802629039 2.000000 0.653E-07 -14.3802603276 2.000000 0.571E-06 -14.3802592676 2.000000 0.701E-06
|
|
9 -14.5518055366 2.000000 0.311E-07 -14.5518036306 2.000000 0.243E-06 -14.5518020758 2.000000 0.456E-06 -14.4146316092 2.000000 0.394E-08 -14.3823787446 2.000000 0.574E-08 -14.3823772640 2.000000 0.231E-06 -14.3823771532 2.000000 0.153E-06 -14.3802632091 2.000000 0.370E-07 -14.3802623155 2.000000 0.234E-06 -14.3802619193 2.000000 0.234E-06
|
|
10 -14.5518056893 2.000000 0.146E-07 -14.5518049075 2.000000 0.120E-06 -14.5518045010 2.000000 0.185E-06 -14.4146316236 2.000000 0.126E-08 -14.3823787707 2.000000 0.362E-08 -14.3823782987 2.000000 0.119E-06 -14.3823778491 2.000000 0.857E-07 -14.3802633576 2.000000 0.201E-07 -14.3802630444 2.000000 0.784E-07 -14.3802628380 2.000000 0.933E-07
|
|
11 -14.5518057513 2.000000 0.365E-08 -14.5518055261 2.000000 0.554E-07 -14.5518054060 2.000000 0.563E-07 -14.4146316279 2.000000 0.443E-09 -14.3823787845 2.000000 0.196E-08 -14.3823787642 2.000000 0.374E-07 -14.3823782487 2.000000 0.453E-07 -14.3802634423 2.000000 0.905E-08 -14.3802633565 2.000000 0.223E-07 -14.3802632014 2.000000 0.401E-07
|
|
12 -14.5518057734 2.000000 0.145E-07 -14.5518057717 2.000000 0.221E-08 -14.5518056764 2.000000 0.162E-07 -14.4146316296 2.000000 0.136E-09 -14.3823789184 2.000000 0.747E-08 -14.3823787928 2.000000 0.869E-09 -14.3823784811 2.000000 0.239E-07 -14.3802634762 2.000000 0.361E-08 -14.3802634498 2.000000 0.951E-08 -14.3802633624 2.000000 0.143E-07
|
|
13 -14.5518058448 2.000000 0.386E-08 -14.5518057790 2.000000 0.375E-09 -14.5518057628 2.000000 0.425E-08 -14.4146316303 2.000000 0.474E-10 -14.3823789503 2.000000 0.175E-08 -14.3823787968 2.000000 0.326E-09 -14.3823785899 2.000000 0.727E-08 -14.3802634909 2.000000 0.220E-08 -14.3802634872 2.000000 0.253E-08 -14.3802634226 2.000000 0.470E-08
|
|
14 -14.5518058629 2.000000 0.955E-09 -14.5518057862 2.000000 0.152E-08 -14.5518057812 2.000000 0.127E-09 -14.4146316305 2.000000 0.149E-10 -14.3823789572 2.000000 0.357E-09 -14.3823787981 2.000000 0.111E-09 -14.3823786253 2.000000 0.295E-08 -14.3802635061 2.000000 0.139E-08 -14.3802634934 2.000000 0.346E-09 -14.3802634422 2.000000 0.197E-08
|
|
1 -14.5518058662 2.000000 0.372E-09 -14.5518057818 1.999999 0.584E-10 -14.5518057926 2.000000 0.772E-09 -14.4146316306 1.999999 0.763E-11 -14.3823789584 2.000000 0.168E-09 -14.3823787985 2.000000 0.772E-10 -14.3823786357 2.000001 0.167E-08 -14.3802634943 1.999999 0.157E-09 -14.3802635096 2.000000 0.878E-09 -14.3802634486 2.000001 0.831E-09
|
|
2 -14.5518058679 2.000000 0.128E-09 -14.5518057821 1.999999 0.234E-10 -14.5518057970 2.000000 0.323E-09 -14.4146316306 1.999999 0.761E-11 -14.3823789591 2.000000 0.687E-09 -14.3823787987 2.000000 0.940E-10 -14.3823786440 2.000001 0.263E-08 -14.3802634949 1.999999 0.956E-10 -14.3802635124 2.000000 0.170E-08 -14.3802634521 2.000001 0.714E-09
|
|
3 -14.5518058686 2.000000 0.658E-10 -14.5518057823 1.999999 0.134E-10 -14.5518057992 2.000000 0.167E-09 -14.4146316306 1.999999 0.432E-10 -14.3823789594 2.000000 0.306E-08 -14.3823787988 2.000000 0.369E-09 -14.3823786489 2.000001 0.442E-08 -14.3802634951 1.999999 0.158E-09 -14.3802635139 2.000000 0.680E-08 -14.3802634538 2.000001 0.259E-08
|
|
4 -14.5518058689 2.000000 0.327E-10 -14.5518057824 1.999999 0.659E-11 -14.5518058001 2.000000 0.896E-10 -14.4146316306 1.999999 0.906E-11 -14.3823789595 2.000000 0.434E-09 -14.3823787989 2.000000 0.698E-10 -14.3823786512 2.000001 0.383E-09 -14.3802634952 1.999999 0.833E-10 -14.3802635146 2.000000 0.116E-08 -14.3802634545 2.000001 0.418E-09
|
|
5 -14.5518058690 2.000000 0.132E-10 -14.5518057824 1.999999 0.249E-11 -14.5518058005 2.000000 0.366E-10 -14.4146316306 1.999999 0.722E-12 -14.3823789595 2.000000 0.146E-10 -14.3823787989 2.000000 0.427E-11 -14.3823786524 2.000001 0.157E-09 -14.3802634952 1.999999 0.686E-11 -14.3802635150 2.000000 0.974E-10 -14.3802634548 2.000001 0.509E-10
|
|
6 -14.5518058691 2.000000 0.518E-11 -14.5518057824 1.999999 0.116E-11 -14.5518058007 2.000000 0.136E-10 -14.4146316306 1.999999 0.197E-12 -14.3823789596 2.000000 0.359E-11 -14.3823787989 2.000000 0.244E-11 -14.3823786530 2.000001 0.882E-10 -14.3802634952 1.999999 0.227E-11 -14.3802635151 2.000000 0.322E-10 -14.3802634549 2.000001 0.196E-10
|
|
====== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== =========== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 11.166897 GB ] [ VIRT MEM : 13.727634 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9597.394639 s ] [ CPU TIME: 260002.555882 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.158554 GB ] [ VIRT MEM : 6.718697 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9597.416544 s ] [ CPU TIME: 260003.169177 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -14.55180586908072
|
|
* S^2 of state 1 1.999999884210552
|
|
* Energy of state 2 -14.55180578239784
|
|
* S^2 of state 2 1.999999372993051
|
|
* Energy of state 3 -14.55180580066642
|
|
* S^2 of state 3 2.000000216538864
|
|
* Energy of state 4 -14.41463163060796
|
|
* S^2 of state 4 1.999999277203034
|
|
* Energy of state 5 -14.38237895956852
|
|
* S^2 of state 5 1.999999742708228
|
|
* Energy of state 6 -14.38237879890063
|
|
* S^2 of state 6 1.999999794402380
|
|
* Energy of state 7 -14.38237865302339
|
|
* S^2 of state 7 2.000000717718891
|
|
* Energy of state 8 -14.38026349520765
|
|
* S^2 of state 8 1.999999185482627
|
|
* Energy of state 9 -14.38026351510633
|
|
* S^2 of state 9 2.000000307637011
|
|
* Energy of state 10 -14.38026345492710
|
|
* S^2 of state 10 2.000000669675542
|
|
* Saved determinants 573277
|
|
* Saved determinants 573277
|
|
|
|
.. >>>>> [ RES MEM : 4.165997 GB ] [ VIRT MEM : 6.728016 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9617.519238 s ] [ CPU TIME: 260100.630145 s ] <<<<< ..
|
|
|
|
* Number of generators 480387
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.009552 1.009637 1.013863 1.014053
|
|
1.000369 1.000000 1.000368 1.007267 1.017871
|
|
1.017330
|
|
|
|
.. >>>>> [ RES MEM : 4.198971 GB ] [ VIRT MEM : 6.763233 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9617.828929 s ] [ CPU TIME: 260109.270655 s ] <<<<< ..
|
|
|
|
* Number of selectors 480387
|
|
* pt2_n_tasks_max 12
|
|
* PT2 Energy denominator -14.55180586908072
|
|
* PT2 Energy denominator -14.55180578239784
|
|
* PT2 Energy denominator -14.55180580066642
|
|
* PT2 Energy denominator -14.41463163060796
|
|
* PT2 Energy denominator -14.38237895956852
|
|
* PT2 Energy denominator -14.38237879890063
|
|
* PT2 Energy denominator -14.38237865302339
|
|
* PT2 Energy denominator -14.38026349520765
|
|
* PT2 Energy denominator -14.38026351510633
|
|
* PT2 Energy denominator -14.38026345492710
|
|
|
|
.. >>>>> [ RES MEM : 4.294544 GB ] [ VIRT MEM : 6.878025 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9618.079258 s ] [ CPU TIME: 260116.278279 s ] <<<<< ..
|
|
|
|
* Number of generators 150692
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 4.294544 GB ] [ VIRT MEM : 6.878025 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9618.163302 s ] [ CPU TIME: 260118.624765 s ] <<<<< ..
|
|
|
|
* Number of selectors 150692
|
|
* pt2_n_tasks_max 12
|
|
* Number of tasks 150870
|
|
* Number of fragmented tasks 35
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.5477418409287930
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.551807 0.473E-06 0.000008 0.570E-05 0.000000 0.417E-07 5.6304
|
|
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128962 -14.551806 0.186E-08 0.000008 0.322E-07 0.000000 0.113E-09 576.7049
|
|
129231 -14.551806 0.186E-08 0.000008 0.321E-07 0.000000 0.113E-09 577.7180
|
|
129505 -14.551806 0.185E-08 0.000008 0.321E-07 0.000000 0.112E-09 578.7285
|
|
129770 -14.551806 0.185E-08 0.000008 0.321E-07 0.000000 0.112E-09 579.7317
|
|
130036 -14.551806 0.185E-08 0.000008 0.321E-07 0.000000 0.112E-09 580.7505
|
|
130298 -14.551806 0.185E-08 0.000008 0.320E-07 0.000000 0.112E-09 581.7545
|
|
130566 -14.551806 0.185E-08 0.000008 0.320E-07 0.000000 0.112E-09 582.7557
|
|
130828 -14.551806 0.185E-08 0.000008 0.319E-07 0.000000 0.112E-09 583.7588
|
|
131091 -14.551806 0.184E-08 0.000008 0.319E-07 0.000000 0.112E-09 584.7677
|
|
131359 -14.551806 0.184E-08 0.000008 0.319E-07 0.000000 0.112E-09 585.7833
|
|
131621 -14.551806 0.184E-08 0.000008 0.318E-07 0.000000 0.112E-09 586.7881
|
|
131887 -14.551806 0.184E-08 0.000008 0.318E-07 0.000000 0.111E-09 587.7966
|
|
132152 -14.551806 0.183E-08 0.000008 0.318E-07 0.000000 0.111E-09 588.8110
|
|
132418 -14.551806 0.184E-08 0.000008 0.318E-07 0.000000 0.112E-09 589.8166
|
|
132678 -14.551806 0.184E-08 0.000008 0.318E-07 0.000000 0.111E-09 590.8351
|
|
132937 -14.551806 0.183E-08 0.000008 0.317E-07 0.000000 0.111E-09 591.8568
|
|
133215 -14.551806 0.183E-08 0.000008 0.318E-07 0.000000 0.111E-09 592.8568
|
|
133477 -14.551806 0.184E-08 0.000008 0.318E-07 0.000000 0.112E-09 593.8644
|
|
133736 -14.551806 0.184E-08 0.000008 0.318E-07 0.000000 0.111E-09 594.8731
|
|
134003 -14.551806 0.183E-08 0.000008 0.317E-07 0.000000 0.111E-09 595.8747
|
|
134260 -14.551806 0.183E-08 0.000008 0.317E-07 0.000000 0.111E-09 596.8779
|
|
134534 -14.551806 0.183E-08 0.000008 0.317E-07 0.000000 0.111E-09 597.8964
|
|
134793 -14.551806 0.183E-08 0.000008 0.316E-07 0.000000 0.111E-09 598.9802
|
|
135078 -14.551806 0.183E-08 0.000008 0.316E-07 0.000000 0.111E-09 599.9998
|
|
135339 -14.551806 0.182E-08 0.000008 0.315E-07 0.000000 0.111E-09 601.0002
|
|
135614 -14.551806 0.182E-08 0.000008 0.315E-07 0.000000 0.111E-09 602.0124
|
|
135882 -14.551806 0.182E-08 0.000008 0.315E-07 0.000000 0.110E-09 603.0170
|
|
136144 -14.551806 0.182E-08 0.000008 0.314E-07 0.000000 0.110E-09 604.0194
|
|
136406 -14.551806 0.182E-08 0.000008 0.315E-07 0.000000 0.111E-09 605.0214
|
|
136673 -14.551806 0.182E-08 0.000008 0.314E-07 0.000000 0.110E-09 606.0283
|
|
136937 -14.551806 0.182E-08 0.000008 0.315E-07 0.000000 0.111E-09 607.0336
|
|
137203 -14.551806 0.182E-08 0.000008 0.314E-07 0.000000 0.110E-09 608.0397
|
|
137458 -14.551806 0.181E-08 0.000008 0.314E-07 0.000000 0.110E-09 609.0549
|
|
137726 -14.551806 0.182E-08 0.000008 0.314E-07 0.000000 0.111E-09 610.0626
|
|
137993 -14.551806 0.182E-08 0.000008 0.314E-07 0.000000 0.111E-09 611.0690
|
|
138263 -14.551806 0.181E-08 0.000008 0.313E-07 0.000000 0.110E-09 612.0726
|
|
138526 -14.551806 0.181E-08 0.000008 0.313E-07 0.000000 0.110E-09 613.0764
|
|
138790 -14.551806 0.182E-08 0.000008 0.314E-07 0.000000 0.110E-09 614.0767
|
|
139054 -14.551806 0.182E-08 0.000008 0.314E-07 0.000000 0.110E-09 615.1043
|
|
139326 -14.551806 0.181E-08 0.000008 0.313E-07 0.000000 0.110E-09 616.1083
|
|
139586 -14.551806 0.181E-08 0.000008 0.313E-07 0.000000 0.110E-09 617.1086
|
|
139851 -14.551806 0.181E-08 0.000008 0.312E-07 0.000000 0.110E-09 618.1097
|
|
140109 -14.551806 0.181E-08 0.000008 0.313E-07 0.000000 0.110E-09 619.1138
|
|
140377 -14.551806 0.181E-08 0.000008 0.313E-07 0.000000 0.110E-09 620.1138
|
|
140640 -14.551806 0.181E-08 0.000008 0.312E-07 0.000000 0.110E-09 621.1186
|
|
140902 -14.551806 0.181E-08 0.000008 0.312E-07 0.000000 0.110E-09 622.1382
|
|
141171 -14.551806 0.180E-08 0.000008 0.312E-07 0.000000 0.110E-09 623.1509
|
|
141433 -14.551806 0.180E-08 0.000008 0.311E-07 0.000000 0.110E-09 624.1732
|
|
141702 -14.551806 0.180E-08 0.000008 0.311E-07 0.000000 0.109E-09 625.1800
|
|
141961 -14.551806 0.180E-08 0.000008 0.310E-07 0.000000 0.109E-09 626.1808
|
|
142234 -14.551806 0.180E-08 0.000008 0.310E-07 0.000000 0.109E-09 627.2139
|
|
142508 -14.551806 0.179E-08 0.000008 0.309E-07 0.000000 0.109E-09 628.2167
|
|
142760 -14.551806 0.179E-08 0.000008 0.309E-07 0.000000 0.109E-09 629.2247
|
|
143037 -14.551806 0.179E-08 0.000008 0.309E-07 0.000000 0.109E-09 630.2348
|
|
143304 -14.551806 0.179E-08 0.000008 0.309E-07 0.000000 0.109E-09 631.2433
|
|
143570 -14.551806 0.178E-08 0.000008 0.308E-07 0.000000 0.108E-09 632.2573
|
|
143836 -14.551806 0.178E-08 0.000008 0.308E-07 0.000000 0.108E-09 633.2610
|
|
144098 -14.551806 0.178E-08 0.000008 0.308E-07 0.000000 0.108E-09 634.2652
|
|
144363 -14.551806 0.178E-08 0.000008 0.307E-07 0.000000 0.108E-09 635.2679
|
|
144627 -14.551806 0.178E-08 0.000008 0.307E-07 0.000000 0.108E-09 636.2761
|
|
144895 -14.551806 0.178E-08 0.000008 0.307E-07 0.000000 0.108E-09 637.2799
|
|
145157 -14.551806 0.177E-08 0.000008 0.306E-07 0.000000 0.108E-09 638.2891
|
|
145424 -14.551806 0.177E-08 0.000008 0.306E-07 0.000000 0.108E-09 639.2953
|
|
145687 -14.551806 0.177E-08 0.000008 0.305E-07 0.000000 0.108E-09 640.3030
|
|
145946 -14.551806 0.177E-08 0.000008 0.305E-07 0.000000 0.107E-09 641.3377
|
|
146221 -14.551806 0.176E-08 0.000008 0.305E-07 0.000000 0.107E-09 642.3378
|
|
146488 -14.551806 0.176E-08 0.000008 0.304E-07 0.000000 0.107E-09 643.3523
|
|
146748 -14.551806 0.176E-08 0.000008 0.304E-07 0.000000 0.107E-09 644.3541
|
|
147020 -14.551806 0.176E-08 0.000008 0.303E-07 0.000000 0.107E-09 645.3548
|
|
147284 -14.551806 0.175E-08 0.000008 0.303E-07 0.000000 0.107E-09 646.3563
|
|
147539 -14.551806 0.175E-08 0.000008 0.302E-07 0.000000 0.107E-09 647.3564
|
|
147814 -14.551806 0.175E-08 0.000008 0.302E-07 0.000000 0.106E-09 648.3606
|
|
148071 -14.551806 0.175E-08 0.000008 0.302E-07 0.000000 0.106E-09 649.3622
|
|
148341 -14.551806 0.175E-08 0.000008 0.301E-07 0.000000 0.106E-09 650.3969
|
|
148610 -14.551806 0.174E-08 0.000008 0.301E-07 0.000000 0.106E-09 651.3996
|
|
148874 -14.551806 0.174E-08 0.000008 0.300E-07 0.000000 0.106E-09 652.3998
|
|
149140 -14.551806 0.174E-08 0.000008 0.300E-07 0.000000 0.106E-09 653.4099
|
|
149402 -14.551806 0.174E-08 0.000008 0.300E-07 0.000000 0.106E-09 654.4258
|
|
149672 -14.551806 0.173E-08 0.000008 0.299E-07 0.000000 0.105E-09 655.4306
|
|
149938 -14.551806 0.173E-08 0.000008 0.299E-07 0.000000 0.105E-09 656.4312
|
|
150206 -14.551806 0.173E-08 0.000008 0.299E-07 0.000000 0.105E-09 657.4410
|
|
150469 -14.551806 0.173E-08 0.000008 0.299E-07 0.000000 0.105E-09 658.4581
|
|
150486 -14.551806 0.00 0.000008 0.00 0.000000 0.00 658.5123
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 4.386410 GB ] [ VIRT MEM : 6.990417 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10277.553006 s ] [ CPU TIME: 278397.895678 s ] <<<<< ..
|
|
|
|
* Number of generators 151893
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 4.386410 GB ] [ VIRT MEM : 6.990417 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10277.640205 s ] [ CPU TIME: 278400.289850 s ] <<<<< ..
|
|
|
|
* Number of selectors 151893
|
|
* pt2_n_tasks_max 12
|
|
* Number of tasks 152019
|
|
* Number of fragmented tasks 27
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.5489107821509243
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.551806 0.812E-07 0.000004 0.126E-05 0.000000 0.492E-08 5.6231
|
|
4 -14.551806 0.336E-06 0.000007 0.349E-05 0.000000 0.348E-07 8.3033
|
|
31 -14.551806 0.106E-06 0.000009 0.167E-05 0.000000 0.756E-08 12.1297
|
|
51 -14.551806 0.791E-07 0.000009 0.123E-05 0.000000 0.560E-08 13.1457
|
|
89 -14.551806 0.493E-07 0.000008 0.772E-06 0.000000 0.346E-08 15.5449
|
|
188 -14.551806 0.357E-07 0.000008 0.571E-06 0.000000 0.242E-08 17.4808
|
|
243 -14.551806 0.537E-07 0.000009 0.831E-06 0.000000 0.358E-08 18.6045
|
|
252 -14.551806 0.519E-07 0.000009 0.803E-06 0.000000 0.346E-08 20.0180
|
|
319 -14.551806 0.423E-07 0.000008 0.655E-06 0.000000 0.285E-08 22.7518
|
|
391 -14.551806 0.364E-07 0.000008 0.564E-06 0.000000 0.246E-08 24.0054
|
|
459 -14.551806 0.335E-07 0.000008 0.536E-06 0.000000 0.222E-08 25.0171
|
|
503 -14.551806 0.483E-07 0.000009 0.762E-06 0.000000 0.318E-08 26.3401
|
|
561 -14.551806 0.437E-07 0.000009 0.690E-06 0.000000 0.288E-08 27.3917
|
|
582 -14.551806 0.423E-07 0.000009 0.667E-06 0.000000 0.278E-08 28.3918
|
|
679 -14.551806 0.384E-07 0.000009 0.605E-06 0.000000 0.254E-08 29.8091
|
|
771 -14.551806 0.351E-07 0.000009 0.558E-06 0.000000 0.231E-08 31.1832
|
|
820 -14.551806 0.333E-07 0.000009 0.529E-06 0.000000 0.220E-08 32.6588
|
|
921 -14.551806 0.300E-07 0.000009 0.476E-06 0.000000 0.198E-08 33.8494
|
|
1056 -14.551806 0.272E-07 0.000009 0.437E-06 0.000000 0.180E-08 35.5374
|
|
1151 -14.551806 0.252E-07 0.000009 0.405E-06 0.000000 0.167E-08 37.7454
|
|
1413 -14.551806 0.226E-07 0.000009 0.368E-06 0.000000 0.148E-08 38.8228
|
|
1474 -14.551806 0.218E-07 0.000009 0.355E-06 0.000000 0.143E-08 39.8419
|
|
1531 -14.551806 0.210E-07 0.000009 0.342E-06 0.000000 0.138E-08 40.9006
|
|
1654 -14.551806 0.197E-07 0.000009 0.321E-06 0.000000 0.130E-08 42.3838
|
|
1763 -14.551806 0.187E-07 0.000009 0.304E-06 0.000000 0.124E-08 43.4966
|
|
1891 -14.551806 0.176E-07 0.000009 0.286E-06 0.000000 0.117E-08 44.5095
|
|
1972 -14.551806 0.170E-07 0.000009 0.276E-06 0.000000 0.113E-08 45.6670
|
|
2066 -14.551806 0.165E-07 0.000009 0.268E-06 0.000000 0.109E-08 46.6785
|
|
2129 -14.551806 0.161E-07 0.000009 0.261E-06 0.000000 0.107E-08 47.8188
|
|
2323 -14.551806 0.151E-07 0.000009 0.245E-06 0.000000 0.100E-08 48.8218
|
|
2341 -14.551806 0.150E-07 0.000009 0.243E-06 0.000000 0.100E-08 50.1362
|
|
2556 -14.551806 0.143E-07 0.000009 0.233E-06 0.000000 0.950E-09 51.4994
|
|
2721 -14.551806 0.143E-07 0.000009 0.234E-06 0.000000 0.950E-09 52.7427
|
|
2855 -14.551806 0.139E-07 0.000009 0.227E-06 0.000000 0.920E-09 53.8219
|
|
2994 -14.551806 0.137E-07 0.000009 0.225E-06 0.000000 0.898E-09 55.0225
|
|
3134 -14.551806 0.133E-07 0.000009 0.218E-06 0.000000 0.873E-09 56.0856
|
|
3248 -14.551806 0.135E-07 0.000009 0.226E-06 0.000000 0.875E-09 57.3740
|
|
3397 -14.551806 0.130E-07 0.000009 0.218E-06 0.000000 0.846E-09 58.7272
|
|
3628 -14.551806 0.124E-07 0.000009 0.207E-06 0.000000 0.809E-09 59.7440
|
|
3757 -14.551806 0.121E-07 0.000009 0.202E-06 0.000000 0.787E-09 60.8732
|
|
3862 -14.551806 0.118E-07 0.000009 0.197E-06 0.000000 0.771E-09 61.9118
|
|
4039 -14.551806 0.114E-07 0.000009 0.191E-06 0.000000 0.746E-09 62.9207
|
|
4189 -14.551806 0.112E-07 0.000009 0.186E-06 0.000000 0.728E-09 64.0093
|
|
4313 -14.551806 0.109E-07 0.000009 0.182E-06 0.000000 0.714E-09 65.6104
|
|
4447 -14.551806 0.107E-07 0.000009 0.179E-06 0.000000 0.698E-09 66.6788
|
|
4704 -14.551806 0.105E-07 0.000009 0.177E-06 0.000000 0.682E-09 67.6947
|
|
4890 -14.551806 0.103E-07 0.000009 0.173E-06 0.000000 0.666E-09 68.6948
|
|
5049 -14.551806 0.100E-07 0.000009 0.169E-06 0.000000 0.649E-09 69.7387
|
|
5191 -14.551806 0.988E-08 0.000009 0.166E-06 0.000000 0.640E-09 70.7559
|
|
5395 -14.551806 0.963E-08 0.000009 0.162E-06 0.000000 0.625E-09 71.8788
|
|
5599 -14.551806 0.989E-08 0.000009 0.165E-06 0.000000 0.645E-09 72.9529
|
|
5730 -14.551806 0.973E-08 0.000009 0.162E-06 0.000000 0.635E-09 73.9530
|
|
5862 -14.551806 0.956E-08 0.000009 0.159E-06 0.000000 0.623E-09 75.3446
|
|
6065 -14.551806 0.931E-08 0.000009 0.155E-06 0.000000 0.608E-09 76.3913
|
|
6240 -14.551806 0.911E-08 0.000009 0.151E-06 0.000000 0.596E-09 77.5041
|
|
6399 -14.551806 0.897E-08 0.000009 0.149E-06 0.000000 0.586E-09 79.0056
|
|
6583 -14.551806 0.885E-08 0.000009 0.147E-06 0.000000 0.578E-09 80.2995
|
|
6813 -14.551806 0.868E-08 0.000009 0.145E-06 0.000000 0.566E-09 81.7586
|
|
7031 -14.551806 0.849E-08 0.000009 0.141E-06 0.000000 0.553E-09 83.0295
|
|
7235 -14.551806 0.836E-08 0.000009 0.140E-06 0.000000 0.544E-09 84.0852
|
|
7478 -14.551806 0.830E-08 0.000009 0.139E-06 0.000000 0.536E-09 85.1211
|
|
7670 -14.551806 0.829E-08 0.000009 0.139E-06 0.000000 0.537E-09 86.1676
|
|
7841 -14.551806 0.819E-08 0.000009 0.137E-06 0.000000 0.530E-09 87.2243
|
|
8040 -14.551806 0.806E-08 0.000009 0.135E-06 0.000000 0.522E-09 88.2275
|
|
8213 -14.551806 0.806E-08 0.000009 0.135E-06 0.000000 0.521E-09 89.3698
|
|
8450 -14.551806 0.790E-08 0.000009 0.132E-06 0.000000 0.512E-09 90.3720
|
|
8633 -14.551806 0.777E-08 0.000009 0.130E-06 0.000000 0.504E-09 91.4619
|
|
8850 -14.551806 0.769E-08 0.000009 0.129E-06 0.000000 0.497E-09 92.5916
|
|
9028 -14.551806 0.758E-08 0.000009 0.127E-06 0.000000 0.490E-09 93.6032
|
|
9233 -14.551806 0.755E-08 0.000009 0.127E-06 0.000000 0.487E-09 94.7824
|
|
9490 -14.551806 0.740E-08 0.000009 0.124E-06 0.000000 0.477E-09 95.7963
|
|
9601 -14.551806 0.758E-08 0.000009 0.127E-06 0.000000 0.490E-09 96.8159
|
|
9849 -14.551806 0.743E-08 0.000009 0.124E-06 0.000000 0.481E-09 97.8480
|
|
10066 -14.551806 0.735E-08 0.000009 0.123E-06 0.000000 0.475E-09 98.8481
|
|
10259 -14.551806 0.724E-08 0.000009 0.121E-06 0.000000 0.468E-09 99.8609
|
|
10452 -14.551806 0.715E-08 0.000009 0.120E-06 0.000000 0.462E-09 100.8704
|
|
10629 -14.551806 0.715E-08 0.000009 0.121E-06 0.000000 0.460E-09 101.9286
|
|
10793 -14.551806 0.710E-08 0.000009 0.120E-06 0.000000 0.456E-09 102.9791
|
|
11062 -14.551806 0.701E-08 0.000009 0.118E-06 0.000000 0.450E-09 103.9904
|
|
11240 -14.551806 0.692E-08 0.000009 0.117E-06 0.000000 0.445E-09 105.0080
|
|
11475 -14.551806 0.682E-08 0.000009 0.115E-06 0.000000 0.438E-09 106.1137
|
|
11720 -14.551806 0.671E-08 0.000009 0.113E-06 0.000000 0.432E-09 107.2199
|
|
11901 -14.551806 0.665E-08 0.000009 0.112E-06 0.000000 0.428E-09 108.2360
|
|
12107 -14.551806 0.667E-08 0.000009 0.112E-06 0.000000 0.429E-09 109.2876
|
|
12310 -14.551806 0.659E-08 0.000009 0.111E-06 0.000000 0.425E-09 110.3071
|
|
12502 -14.551806 0.665E-08 0.000009 0.111E-06 0.000000 0.429E-09 111.3415
|
|
12707 -14.551806 0.656E-08 0.000009 0.110E-06 0.000000 0.424E-09 112.3624
|
|
12936 -14.551806 0.650E-08 0.000009 0.109E-06 0.000000 0.420E-09 113.4234
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|
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|
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151227 -14.551806 0.194E-08 0.000009 0.327E-07 0.000000 0.124E-09 653.7253
|
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151494 -14.551806 0.194E-08 0.000009 0.327E-07 0.000000 0.124E-09 654.7275
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151729 -14.551806 0.00 0.000009 0.00 0.000000 0.00 655.6049
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 4.232983 GB ] [ VIRT MEM : 6.842365 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10933.988529 s ] [ CPU TIME: 296594.135219 s ] <<<<< ..
|
|
|
|
* Number of generators 190012
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 4.232983 GB ] [ VIRT MEM : 6.842365 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 10934.085726 s ] [ CPU TIME: 296596.850543 s ] <<<<< ..
|
|
|
|
* Number of selectors 190012
|
|
* pt2_n_tasks_max 12
|
|
* Number of tasks 190203
|
|
* Number of fragmented tasks 37
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.5860122562944889
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.551806 0.332E-07 0.000004 0.377E-06 0.000000 0.305E-08 6.7995
|
|
7 -14.551806 0.126E-06 0.000008 0.213E-05 0.000000 0.766E-08 8.2041
|
|
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178726 -14.551806 0.131E-08 0.000008 0.230E-07 0.000000 0.794E-10 869.7603
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178963 -14.551806 0.131E-08 0.000008 0.230E-07 0.000000 0.794E-10 870.7680
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179203 -14.551806 0.131E-08 0.000008 0.230E-07 0.000000 0.793E-10 871.7700
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179435 -14.551806 0.131E-08 0.000008 0.229E-07 0.000000 0.792E-10 872.7844
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180156 -14.551806 0.131E-08 0.000008 0.229E-07 0.000000 0.791E-10 875.8264
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180398 -14.551806 0.131E-08 0.000008 0.229E-07 0.000000 0.790E-10 876.8405
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180633 -14.551806 0.130E-08 0.000008 0.229E-07 0.000000 0.790E-10 877.8446
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180871 -14.551806 0.130E-08 0.000008 0.228E-07 0.000000 0.789E-10 878.8494
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181107 -14.551806 0.130E-08 0.000008 0.228E-07 0.000000 0.788E-10 879.8543
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181348 -14.551806 0.130E-08 0.000008 0.228E-07 0.000000 0.788E-10 880.8669
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181587 -14.551806 0.130E-08 0.000008 0.228E-07 0.000000 0.787E-10 881.8786
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181823 -14.551806 0.130E-08 0.000008 0.228E-07 0.000000 0.786E-10 882.8792
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182062 -14.551806 0.130E-08 0.000008 0.228E-07 0.000000 0.786E-10 883.8825
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182296 -14.551806 0.130E-08 0.000008 0.227E-07 0.000000 0.785E-10 884.8863
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182537 -14.551806 0.130E-08 0.000008 0.227E-07 0.000000 0.785E-10 885.8869
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182772 -14.551806 0.130E-08 0.000008 0.227E-07 0.000000 0.784E-10 886.8869
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183007 -14.551806 0.129E-08 0.000008 0.227E-07 0.000000 0.784E-10 887.8877
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183243 -14.551806 0.129E-08 0.000008 0.227E-07 0.000000 0.783E-10 888.9214
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183483 -14.551806 0.129E-08 0.000008 0.227E-07 0.000000 0.783E-10 889.9310
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183725 -14.551806 0.129E-08 0.000008 0.227E-07 0.000000 0.783E-10 890.9322
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183961 -14.551806 0.129E-08 0.000008 0.227E-07 0.000000 0.782E-10 891.9333
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184202 -14.551806 0.129E-08 0.000008 0.226E-07 0.000000 0.782E-10 892.9446
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184439 -14.551806 0.129E-08 0.000008 0.226E-07 0.000000 0.781E-10 893.9516
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184672 -14.551806 0.129E-08 0.000008 0.226E-07 0.000000 0.780E-10 894.9517
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184908 -14.551806 0.129E-08 0.000008 0.226E-07 0.000000 0.780E-10 895.9751
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185147 -14.551806 0.129E-08 0.000008 0.226E-07 0.000000 0.779E-10 896.9825
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185388 -14.551806 0.129E-08 0.000008 0.225E-07 0.000000 0.779E-10 897.9872
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185624 -14.551806 0.129E-08 0.000008 0.225E-07 0.000000 0.778E-10 898.9872
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185856 -14.551806 0.129E-08 0.000008 0.225E-07 0.000000 0.778E-10 899.9963
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186096 -14.551806 0.129E-08 0.000008 0.225E-07 0.000000 0.778E-10 901.0205
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186341 -14.551806 0.129E-08 0.000008 0.225E-07 0.000000 0.778E-10 902.0235
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186579 -14.551806 0.128E-08 0.000008 0.225E-07 0.000000 0.778E-10 903.0370
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186817 -14.551806 0.128E-08 0.000008 0.225E-07 0.000000 0.777E-10 904.0604
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187061 -14.551806 0.128E-08 0.000008 0.225E-07 0.000000 0.776E-10 905.0708
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187298 -14.551806 0.128E-08 0.000008 0.225E-07 0.000000 0.776E-10 906.0793
|
|
187540 -14.551806 0.128E-08 0.000008 0.224E-07 0.000000 0.775E-10 907.1025
|
|
187784 -14.551806 0.128E-08 0.000008 0.224E-07 0.000000 0.774E-10 908.1139
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|
188014 -14.551806 0.128E-08 0.000008 0.224E-07 0.000000 0.774E-10 909.1426
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188246 -14.551806 0.128E-08 0.000008 0.224E-07 0.000000 0.774E-10 910.1989
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188508 -14.551806 0.128E-08 0.000008 0.224E-07 0.000000 0.773E-10 911.2021
|
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188747 -14.551806 0.128E-08 0.000008 0.224E-07 0.000000 0.772E-10 912.2078
|
|
188981 -14.551806 0.127E-08 0.000008 0.223E-07 0.000000 0.772E-10 913.2134
|
|
189224 -14.551806 0.127E-08 0.000008 0.223E-07 0.000000 0.771E-10 914.2207
|
|
189458 -14.551806 0.127E-08 0.000008 0.223E-07 0.000000 0.771E-10 915.2292
|
|
189703 -14.551806 0.127E-08 0.000008 0.223E-07 0.000000 0.770E-10 916.2352
|
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189786 -14.551806 0.00 0.000008 0.00 0.000000 0.00 916.6010
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 4.308834 GB ] [ VIRT MEM : 6.909691 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11851.594481 s ] [ CPU TIME: 322071.654808 s ] <<<<< ..
|
|
|
|
* Number of generators 86688
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 4.308834 GB ] [ VIRT MEM : 6.909691 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 11851.663864 s ] [ CPU TIME: 322073.591579 s ] <<<<< ..
|
|
|
|
* Number of selectors 86688
|
|
* pt2_n_tasks_max 9
|
|
* Number of tasks 86784
|
|
* Number of fragmented tasks 24
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.4845888009667397
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.414632 0.149E-06 0.000004 0.214E-05 0.000000 0.113E-07 3.5946
|
|
9 -14.414632 0.560E-07 0.000005 0.832E-06 0.000000 0.402E-08 5.7259
|
|
28 -14.414632 0.418E-07 0.000004 0.698E-06 0.000000 0.265E-08 6.8800
|
|
74 -14.414632 0.390E-07 0.000005 0.665E-06 0.000000 0.233E-08 7.9792
|
|
157 -14.414632 0.287E-07 0.000005 0.483E-06 0.000000 0.174E-08 9.0865
|
|
194 -14.414632 0.558E-07 0.000006 0.978E-06 0.000000 0.328E-08 10.7930
|
|
276 -14.414632 0.452E-07 0.000006 0.803E-06 0.000000 0.262E-08 12.1251
|
|
363 -14.414632 0.420E-07 0.000006 0.756E-06 0.000000 0.239E-08 13.1363
|
|
457 -14.414632 0.337E-07 0.000005 0.606E-06 0.000000 0.192E-08 14.1953
|
|
600 -14.414632 0.270E-07 0.000005 0.487E-06 0.000000 0.154E-08 15.3663
|
|
679 -14.414632 0.248E-07 0.000005 0.446E-06 0.000000 0.142E-08 16.4518
|
|
855 -14.414632 0.227E-07 0.000006 0.403E-06 0.000000 0.132E-08 17.6131
|
|
1020 -14.414632 0.200E-07 0.000005 0.350E-06 0.000000 0.117E-08 18.6131
|
|
1048 -14.414632 0.219E-07 0.000006 0.386E-06 0.000000 0.127E-08 19.7327
|
|
1259 -14.414632 0.223E-07 0.000006 0.388E-06 0.000000 0.131E-08 20.9494
|
|
1373 -14.414632 0.211E-07 0.000006 0.368E-06 0.000000 0.124E-08 22.0291
|
|
1449 -14.414632 0.204E-07 0.000006 0.353E-06 0.000000 0.120E-08 23.3332
|
|
1643 -14.414632 0.194E-07 0.000006 0.343E-06 0.000000 0.113E-08 24.4393
|
|
1841 -14.414632 0.178E-07 0.000006 0.315E-06 0.000000 0.104E-08 25.4579
|
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|
|
77059 -14.414632 0.282E-08 0.000006 0.473E-07 0.000000 0.174E-09 213.9489
|
|
77509 -14.414632 0.281E-08 0.000006 0.472E-07 0.000000 0.174E-09 214.9490
|
|
77942 -14.414632 0.280E-08 0.000006 0.470E-07 0.000000 0.173E-09 215.9499
|
|
78397 -14.414632 0.279E-08 0.000006 0.468E-07 0.000000 0.172E-09 216.9666
|
|
78871 -14.414632 0.278E-08 0.000006 0.466E-07 0.000000 0.171E-09 217.9701
|
|
79328 -14.414632 0.277E-08 0.000006 0.464E-07 0.000000 0.171E-09 218.9719
|
|
79781 -14.414632 0.276E-08 0.000006 0.463E-07 0.000000 0.170E-09 219.9722
|
|
80237 -14.414632 0.275E-08 0.000006 0.462E-07 0.000000 0.170E-09 220.9981
|
|
80693 -14.414632 0.275E-08 0.000006 0.461E-07 0.000000 0.170E-09 222.0034
|
|
81152 -14.414632 0.274E-08 0.000006 0.460E-07 0.000000 0.169E-09 223.0045
|
|
81606 -14.414632 0.274E-08 0.000006 0.459E-07 0.000000 0.169E-09 224.0052
|
|
82054 -14.414632 0.273E-08 0.000006 0.457E-07 0.000000 0.168E-09 225.0097
|
|
82512 -14.414632 0.272E-08 0.000006 0.456E-07 0.000000 0.168E-09 226.0232
|
|
82969 -14.414632 0.272E-08 0.000006 0.455E-07 0.000000 0.168E-09 227.0350
|
|
83424 -14.414632 0.270E-08 0.000006 0.453E-07 0.000000 0.167E-09 228.0398
|
|
83880 -14.414632 0.270E-08 0.000006 0.452E-07 0.000000 0.166E-09 229.0755
|
|
84352 -14.414632 0.269E-08 0.000006 0.450E-07 0.000000 0.166E-09 230.0795
|
|
84806 -14.414632 0.268E-08 0.000006 0.449E-07 0.000000 0.165E-09 231.0934
|
|
85260 -14.414632 0.267E-08 0.000006 0.448E-07 0.000000 0.165E-09 232.1000
|
|
85722 -14.414632 0.266E-08 0.000006 0.446E-07 0.000000 0.164E-09 233.1000
|
|
86163 -14.414632 0.265E-08 0.000006 0.445E-07 0.000000 0.163E-09 234.1021
|
|
86563 -14.414632 0.00 0.000006 0.00 0.000000 0.00 234.9992
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 4.325035 GB ] [ VIRT MEM : 6.911549 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12087.229114 s ] [ CPU TIME: 328576.690935 s ] <<<<< ..
|
|
|
|
* Number of generators 119794
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 4.325035 GB ] [ VIRT MEM : 6.911549 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12087.307266 s ] [ CPU TIME: 328578.851005 s ] <<<<< ..
|
|
|
|
* Number of selectors 119794
|
|
* pt2_n_tasks_max 12
|
|
* Number of tasks 119920
|
|
* Number of fragmented tasks 27
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.5176686137169599
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.382379 0.144E-06 0.000003 0.218E-05 0.000000 0.958E-08 3.9142
|
|
6 -14.382379 0.648E-07 0.000003 0.100E-05 0.000000 0.425E-08 5.3036
|
|
15 -14.382379 0.371E-07 0.000003 0.612E-06 0.000000 0.231E-08 6.6176
|
|
31 -14.382379 0.224E-07 0.000003 0.353E-06 0.000000 0.148E-08 7.8896
|
|
51 -14.382379 0.317E-07 0.000003 0.564E-06 0.000000 0.183E-08 9.3401
|
|
81 -14.382379 0.275E-07 0.000003 0.515E-06 0.000000 0.154E-08 11.6181
|
|
156 -14.382379 0.173E-07 0.000003 0.307E-06 0.000000 0.105E-08 12.9434
|
|
181 -14.382379 0.171E-07 0.000003 0.294E-06 0.000000 0.106E-08 13.9805
|
|
208 -14.382379 0.160E-07 0.000003 0.275E-06 0.000000 0.985E-09 15.7691
|
|
298 -14.382379 0.148E-07 0.000003 0.245E-06 0.000000 0.946E-09 16.9244
|
|
353 -14.382379 0.133E-07 0.000003 0.221E-06 0.000000 0.844E-09 18.0909
|
|
407 -14.382379 0.120E-07 0.000003 0.200E-06 0.000000 0.756E-09 19.5775
|
|
460 -14.382379 0.110E-07 0.000003 0.182E-06 0.000000 0.709E-09 20.6629
|
|
542 -14.382379 0.114E-07 0.000003 0.203E-06 0.000000 0.696E-09 21.9333
|
|
619 -14.382379 0.106E-07 0.000003 0.189E-06 0.000000 0.643E-09 22.9357
|
|
691 -14.382379 0.990E-08 0.000003 0.175E-06 0.000000 0.604E-09 23.9726
|
|
772 -14.382379 0.931E-08 0.000004 0.164E-06 0.000000 0.568E-09 25.2641
|
|
892 -14.382379 0.842E-08 0.000004 0.146E-06 0.000000 0.521E-09 26.5057
|
|
979 -14.382379 0.850E-08 0.000004 0.147E-06 0.000000 0.524E-09 27.6653
|
|
1091 -14.382379 0.804E-08 0.000004 0.139E-06 0.000000 0.494E-09 28.9805
|
|
1189 -14.382379 0.808E-08 0.000004 0.139E-06 0.000000 0.494E-09 30.0381
|
|
1268 -14.382379 0.769E-08 0.000004 0.133E-06 0.000000 0.471E-09 31.0637
|
|
1362 -14.382379 0.735E-08 0.000004 0.126E-06 0.000000 0.452E-09 32.1482
|
|
1404 -14.382379 0.732E-08 0.000004 0.126E-06 0.000000 0.451E-09 33.2580
|
|
1573 -14.382379 0.670E-08 0.000004 0.115E-06 0.000000 0.415E-09 34.3355
|
|
1720 -14.382379 0.632E-08 0.000004 0.108E-06 0.000000 0.394E-09 35.4297
|
|
1846 -14.382379 0.613E-08 0.000004 0.106E-06 0.000000 0.379E-09 36.4303
|
|
1972 -14.382379 0.607E-08 0.000004 0.105E-06 0.000000 0.373E-09 37.5179
|
|
2123 -14.382379 0.574E-08 0.000004 0.991E-07 0.000000 0.353E-09 38.5863
|
|
2225 -14.382379 0.552E-08 0.000004 0.952E-07 0.000000 0.340E-09 39.7006
|
|
2426 -14.382379 0.521E-08 0.000004 0.897E-07 0.000000 0.321E-09 40.7113
|
|
2552 -14.382379 0.507E-08 0.000004 0.870E-07 0.000000 0.314E-09 42.0057
|
|
2677 -14.382379 0.491E-08 0.000004 0.842E-07 0.000000 0.304E-09 43.0207
|
|
2823 -14.382379 0.476E-08 0.000004 0.814E-07 0.000000 0.295E-09 44.0216
|
|
3059 -14.382379 0.459E-08 0.000004 0.782E-07 0.000000 0.286E-09 45.0961
|
|
3193 -14.382379 0.446E-08 0.000004 0.759E-07 0.000000 0.278E-09 46.4050
|
|
3408 -14.382379 0.432E-08 0.000004 0.739E-07 0.000000 0.268E-09 47.4518
|
|
3631 -14.382379 0.417E-08 0.000004 0.715E-07 0.000000 0.258E-09 48.5928
|
|
3827 -14.382379 0.402E-08 0.000004 0.688E-07 0.000000 0.250E-09 49.6780
|
|
4037 -14.382379 0.395E-08 0.000004 0.677E-07 0.000000 0.245E-09 50.9145
|
|
4257 -14.382379 0.385E-08 0.000004 0.661E-07 0.000000 0.239E-09 52.0531
|
|
4465 -14.382379 0.379E-08 0.000004 0.651E-07 0.000000 0.236E-09 53.1422
|
|
4671 -14.382379 0.370E-08 0.000004 0.638E-07 0.000000 0.229E-09 54.1659
|
|
4863 -14.382379 0.528E-08 0.000004 0.841E-07 0.000000 0.347E-09 55.2037
|
|
5045 -14.382379 0.513E-08 0.000004 0.817E-07 0.000000 0.336E-09 56.2813
|
|
5199 -14.382379 0.503E-08 0.000004 0.801E-07 0.000000 0.330E-09 57.3096
|
|
5441 -14.382379 0.489E-08 0.000004 0.777E-07 0.000000 0.321E-09 58.3231
|
|
5629 -14.382379 0.477E-08 0.000004 0.761E-07 0.000000 0.313E-09 59.6067
|
|
5855 -14.382379 0.465E-08 0.000004 0.742E-07 0.000000 0.304E-09 60.8437
|
|
6089 -14.382379 0.452E-08 0.000004 0.726E-07 0.000000 0.295E-09 61.8596
|
|
6326 -14.382379 0.441E-08 0.000004 0.708E-07 0.000000 0.287E-09 62.8695
|
|
6540 -14.382379 0.432E-08 0.000004 0.697E-07 0.000000 0.281E-09 63.9043
|
|
6717 -14.382379 0.425E-08 0.000004 0.686E-07 0.000000 0.276E-09 65.0321
|
|
6937 -14.382379 0.415E-08 0.000004 0.670E-07 0.000000 0.269E-09 66.2721
|
|
7204 -14.382379 0.408E-08 0.000004 0.659E-07 0.000000 0.265E-09 67.3631
|
|
7410 -14.382379 0.460E-08 0.000004 0.771E-07 0.000000 0.287E-09 68.3661
|
|
7680 -14.382379 0.448E-08 0.000004 0.751E-07 0.000000 0.279E-09 69.4328
|
|
7898 -14.382379 0.437E-08 0.000004 0.734E-07 0.000000 0.273E-09 70.5365
|
|
8181 -14.382379 0.432E-08 0.000004 0.726E-07 0.000000 0.269E-09 71.5926
|
|
8421 -14.382379 0.425E-08 0.000004 0.715E-07 0.000000 0.264E-09 72.6602
|
|
8648 -14.382379 0.417E-08 0.000004 0.702E-07 0.000000 0.259E-09 73.7277
|
|
8888 -14.382379 0.408E-08 0.000004 0.686E-07 0.000000 0.253E-09 74.8309
|
|
9174 -14.382379 0.397E-08 0.000004 0.668E-07 0.000000 0.246E-09 75.8479
|
|
9392 -14.382379 0.391E-08 0.000004 0.658E-07 0.000000 0.242E-09 76.9431
|
|
9664 -14.382379 0.385E-08 0.000004 0.649E-07 0.000000 0.238E-09 77.9507
|
|
9891 -14.382379 0.379E-08 0.000004 0.640E-07 0.000000 0.235E-09 78.9994
|
|
10178 -14.382379 0.371E-08 0.000004 0.626E-07 0.000000 0.230E-09 80.0199
|
|
10417 -14.382379 0.365E-08 0.000004 0.615E-07 0.000000 0.226E-09 81.1328
|
|
10668 -14.382379 0.358E-08 0.000004 0.604E-07 0.000000 0.222E-09 82.2769
|
|
10921 -14.382379 0.353E-08 0.000004 0.596E-07 0.000000 0.218E-09 83.3014
|
|
11194 -14.382379 0.349E-08 0.000004 0.589E-07 0.000000 0.216E-09 84.4998
|
|
11474 -14.382379 0.343E-08 0.000004 0.578E-07 0.000000 0.213E-09 85.5482
|
|
11782 -14.382379 0.338E-08 0.000004 0.569E-07 0.000000 0.210E-09 86.5599
|
|
12019 -14.382379 0.335E-08 0.000004 0.566E-07 0.000000 0.208E-09 87.6499
|
|
12315 -14.382379 0.330E-08 0.000004 0.557E-07 0.000000 0.205E-09 88.6868
|
|
12588 -14.382379 0.327E-08 0.000004 0.552E-07 0.000000 0.203E-09 89.8332
|
|
12891 -14.382379 0.323E-08 0.000004 0.546E-07 0.000000 0.199E-09 90.8419
|
|
13151 -14.382379 0.319E-08 0.000004 0.539E-07 0.000000 0.197E-09 91.8420
|
|
13419 -14.382379 0.314E-08 0.000004 0.531E-07 0.000000 0.194E-09 92.8427
|
|
13684 -14.382379 0.326E-08 0.000004 0.557E-07 0.000000 0.199E-09 93.9668
|
|
13976 -14.382379 0.346E-08 0.000004 0.581E-07 0.000000 0.216E-09 94.9854
|
|
14258 -14.382379 0.342E-08 0.000004 0.572E-07 0.000000 0.213E-09 96.0434
|
|
14501 -14.382379 0.351E-08 0.000004 0.594E-07 0.000000 0.216E-09 97.0434
|
|
14793 -14.382379 0.345E-08 0.000004 0.583E-07 0.000000 0.213E-09 98.0668
|
|
15042 -14.382379 0.363E-08 0.000004 0.610E-07 0.000000 0.225E-09 99.2233
|
|
15371 -14.382379 0.363E-08 0.000004 0.611E-07 0.000000 0.224E-09 100.2423
|
|
15647 -14.382379 0.359E-08 0.000004 0.605E-07 0.000000 0.222E-09 101.2436
|
|
15911 -14.382379 0.354E-08 0.000004 0.597E-07 0.000000 0.219E-09 102.3491
|
|
16213 -14.382379 0.350E-08 0.000004 0.589E-07 0.000000 0.216E-09 103.3754
|
|
16485 -14.382379 0.346E-08 0.000004 0.582E-07 0.000000 0.214E-09 104.3773
|
|
16774 -14.382379 0.347E-08 0.000004 0.587E-07 0.000000 0.214E-09 105.4528
|
|
17050 -14.382379 0.346E-08 0.000004 0.586E-07 0.000000 0.213E-09 106.5002
|
|
17362 -14.382379 0.365E-08 0.000004 0.618E-07 0.000000 0.225E-09 107.5042
|
|
17640 -14.382379 0.361E-08 0.000004 0.611E-07 0.000000 0.222E-09 108.5876
|
|
17948 -14.382379 0.359E-08 0.000004 0.608E-07 0.000000 0.221E-09 109.6487
|
|
18235 -14.382379 0.354E-08 0.000004 0.600E-07 0.000000 0.218E-09 110.7303
|
|
18499 -14.382379 0.350E-08 0.000004 0.592E-07 0.000000 0.215E-09 111.7822
|
|
18817 -14.382379 0.353E-08 0.000004 0.601E-07 0.000000 0.216E-09 112.8088
|
|
19101 -14.382379 0.351E-08 0.000004 0.598E-07 0.000000 0.214E-09 113.9434
|
|
19407 -14.382379 0.357E-08 0.000004 0.612E-07 0.000000 0.217E-09 114.9490
|
|
19681 -14.382379 0.353E-08 0.000004 0.605E-07 0.000000 0.214E-09 115.9871
|
|
19976 -14.382379 0.349E-08 0.000004 0.598E-07 0.000000 0.212E-09 116.9985
|
|
20257 -14.382379 0.346E-08 0.000004 0.592E-07 0.000000 0.209E-09 118.0081
|
|
20565 -14.382379 0.341E-08 0.000004 0.585E-07 0.000000 0.207E-09 119.0925
|
|
20858 -14.382379 0.337E-08 0.000004 0.578E-07 0.000000 0.204E-09 120.1185
|
|
21149 -14.382379 0.333E-08 0.000004 0.571E-07 0.000000 0.202E-09 121.1185
|
|
21396 -14.382379 0.341E-08 0.000004 0.579E-07 0.000000 0.208E-09 122.1237
|
|
21661 -14.382379 0.337E-08 0.000004 0.573E-07 0.000000 0.206E-09 123.1481
|
|
21970 -14.382379 0.333E-08 0.000004 0.566E-07 0.000000 0.204E-09 124.2241
|
|
22304 -14.382379 0.330E-08 0.000004 0.561E-07 0.000000 0.202E-09 125.2776
|
|
22639 -14.382379 0.326E-08 0.000004 0.555E-07 0.000000 0.199E-09 126.3537
|
|
22910 -14.382379 0.329E-08 0.000004 0.561E-07 0.000000 0.200E-09 127.3706
|
|
23213 -14.382379 0.325E-08 0.000004 0.555E-07 0.000000 0.198E-09 128.3813
|
|
23533 -14.382379 0.332E-08 0.000004 0.565E-07 0.000000 0.203E-09 129.3836
|
|
23788 -14.382379 0.330E-08 0.000004 0.561E-07 0.000000 0.201E-09 130.3956
|
|
24085 -14.382379 0.326E-08 0.000004 0.555E-07 0.000000 0.199E-09 131.4017
|
|
24352 -14.382379 0.323E-08 0.000004 0.550E-07 0.000000 0.197E-09 132.4222
|
|
24685 -14.382379 0.328E-08 0.000004 0.555E-07 0.000000 0.201E-09 133.4687
|
|
24962 -14.382379 0.325E-08 0.000004 0.550E-07 0.000000 0.199E-09 134.4968
|
|
25301 -14.382379 0.322E-08 0.000004 0.545E-07 0.000000 0.198E-09 135.5267
|
|
25611 -14.382379 0.319E-08 0.000004 0.540E-07 0.000000 0.196E-09 136.5303
|
|
25872 -14.382379 0.323E-08 0.000004 0.545E-07 0.000000 0.199E-09 137.5733
|
|
26204 -14.382379 0.320E-08 0.000004 0.539E-07 0.000000 0.197E-09 138.6075
|
|
26548 -14.382379 0.316E-08 0.000004 0.533E-07 0.000000 0.195E-09 139.6088
|
|
26816 -14.382379 0.314E-08 0.000004 0.529E-07 0.000000 0.193E-09 140.6185
|
|
27125 -14.382379 0.310E-08 0.000004 0.523E-07 0.000000 0.191E-09 141.6414
|
|
27417 -14.382379 0.308E-08 0.000004 0.520E-07 0.000000 0.190E-09 142.6995
|
|
27736 -14.382379 0.305E-08 0.000004 0.515E-07 0.000000 0.188E-09 143.7139
|
|
28053 -14.382379 0.308E-08 0.000004 0.518E-07 0.000000 0.190E-09 144.8638
|
|
28379 -14.382379 0.305E-08 0.000004 0.513E-07 0.000000 0.188E-09 145.8644
|
|
28665 -14.382379 0.309E-08 0.000004 0.517E-07 0.000000 0.191E-09 146.8931
|
|
28998 -14.382379 0.313E-08 0.000004 0.521E-07 0.000000 0.195E-09 147.9955
|
|
29299 -14.382379 0.314E-08 0.000004 0.525E-07 0.000000 0.195E-09 149.0096
|
|
29605 -14.382379 0.311E-08 0.000004 0.520E-07 0.000000 0.193E-09 150.0242
|
|
29915 -14.382379 0.309E-08 0.000004 0.516E-07 0.000000 0.191E-09 151.1026
|
|
30236 -14.382379 0.306E-08 0.000004 0.512E-07 0.000000 0.190E-09 152.1202
|
|
30555 -14.382379 0.307E-08 0.000004 0.515E-07 0.000000 0.190E-09 153.2085
|
|
30854 -14.382379 0.304E-08 0.000004 0.511E-07 0.000000 0.188E-09 154.2350
|
|
31193 -14.382379 0.301E-08 0.000004 0.506E-07 0.000000 0.186E-09 155.4585
|
|
31537 -14.382379 0.299E-08 0.000004 0.502E-07 0.000000 0.185E-09 156.4585
|
|
31823 -14.382379 0.297E-08 0.000004 0.498E-07 0.000000 0.183E-09 157.4698
|
|
32136 -14.382379 0.300E-08 0.000004 0.507E-07 0.000000 0.185E-09 158.4699
|
|
32408 -14.382379 0.299E-08 0.000004 0.506E-07 0.000000 0.184E-09 159.5578
|
|
32786 -14.382379 0.296E-08 0.000004 0.501E-07 0.000000 0.182E-09 160.6144
|
|
33102 -14.382379 0.294E-08 0.000004 0.496E-07 0.000000 0.181E-09 161.6186
|
|
33418 -14.382379 0.296E-08 0.000004 0.501E-07 0.000000 0.181E-09 162.6287
|
|
33721 -14.382379 0.294E-08 0.000004 0.498E-07 0.000000 0.180E-09 163.6449
|
|
34028 -14.382379 0.292E-08 0.000004 0.495E-07 0.000000 0.179E-09 164.6551
|
|
34305 -14.382379 0.290E-08 0.000004 0.492E-07 0.000000 0.178E-09 165.6891
|
|
34661 -14.382379 0.287E-08 0.000004 0.487E-07 0.000000 0.176E-09 166.6900
|
|
34929 -14.382379 0.285E-08 0.000004 0.484E-07 0.000000 0.175E-09 167.7110
|
|
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94348 -14.382379 0.168E-08 0.000004 0.284E-07 0.000000 0.103E-09 353.2676
|
|
94675 -14.382379 0.168E-08 0.000004 0.284E-07 0.000000 0.103E-09 354.2689
|
|
94998 -14.382379 0.167E-08 0.000004 0.283E-07 0.000000 0.102E-09 355.2712
|
|
95331 -14.382379 0.167E-08 0.000004 0.282E-07 0.000000 0.102E-09 356.2775
|
|
95657 -14.382379 0.167E-08 0.000004 0.282E-07 0.000000 0.102E-09 357.2800
|
|
95979 -14.382379 0.166E-08 0.000004 0.281E-07 0.000000 0.102E-09 358.2828
|
|
96303 -14.382379 0.167E-08 0.000004 0.282E-07 0.000000 0.102E-09 359.2977
|
|
96638 -14.382379 0.166E-08 0.000004 0.281E-07 0.000000 0.102E-09 360.3294
|
|
96970 -14.382379 0.166E-08 0.000004 0.282E-07 0.000000 0.102E-09 361.3382
|
|
97298 -14.382379 0.166E-08 0.000004 0.281E-07 0.000000 0.102E-09 362.3438
|
|
97634 -14.382379 0.166E-08 0.000004 0.281E-07 0.000000 0.102E-09 363.3471
|
|
97948 -14.382379 0.166E-08 0.000004 0.281E-07 0.000000 0.102E-09 364.3497
|
|
98290 -14.382379 0.165E-08 0.000004 0.280E-07 0.000000 0.101E-09 365.3540
|
|
98615 -14.382379 0.166E-08 0.000004 0.280E-07 0.000000 0.102E-09 366.3653
|
|
98932 -14.382379 0.166E-08 0.000004 0.281E-07 0.000000 0.102E-09 367.4033
|
|
99282 -14.382379 0.165E-08 0.000004 0.280E-07 0.000000 0.101E-09 368.4033
|
|
99609 -14.382379 0.165E-08 0.000004 0.279E-07 0.000000 0.101E-09 369.4312
|
|
99939 -14.382379 0.164E-08 0.000004 0.278E-07 0.000000 0.101E-09 370.4450
|
|
100268 -14.382379 0.164E-08 0.000004 0.279E-07 0.000000 0.101E-09 371.4583
|
|
100603 -14.382379 0.164E-08 0.000004 0.278E-07 0.000000 0.100E-09 372.4599
|
|
100929 -14.382379 0.164E-08 0.000004 0.277E-07 0.000000 0.100E-09 373.5004
|
|
101271 -14.382379 0.163E-08 0.000004 0.276E-07 0.000000 0.998E-10 374.5005
|
|
101597 -14.382379 0.163E-08 0.000004 0.276E-07 0.000000 0.996E-10 375.5328
|
|
101937 -14.382379 0.162E-08 0.000004 0.275E-07 0.000000 0.994E-10 376.5329
|
|
102262 -14.382379 0.162E-08 0.000004 0.274E-07 0.000000 0.991E-10 377.5360
|
|
102584 -14.382379 0.162E-08 0.000004 0.274E-07 0.000000 0.989E-10 378.5437
|
|
102913 -14.382379 0.163E-08 0.000004 0.275E-07 0.000000 0.995E-10 379.5461
|
|
103243 -14.382379 0.162E-08 0.000004 0.275E-07 0.000000 0.992E-10 380.5462
|
|
103575 -14.382379 0.162E-08 0.000004 0.274E-07 0.000000 0.990E-10 381.5623
|
|
103905 -14.382379 0.162E-08 0.000004 0.274E-07 0.000000 0.989E-10 382.5628
|
|
104231 -14.382379 0.161E-08 0.000004 0.274E-07 0.000000 0.987E-10 383.5919
|
|
104563 -14.382379 0.161E-08 0.000004 0.273E-07 0.000000 0.984E-10 384.5923
|
|
104893 -14.382379 0.160E-08 0.000004 0.272E-07 0.000000 0.981E-10 385.5963
|
|
105224 -14.382379 0.160E-08 0.000004 0.272E-07 0.000000 0.980E-10 386.5986
|
|
105540 -14.382379 0.160E-08 0.000004 0.271E-07 0.000000 0.978E-10 387.6011
|
|
105880 -14.382379 0.159E-08 0.000004 0.270E-07 0.000000 0.975E-10 388.6123
|
|
106209 -14.382379 0.159E-08 0.000004 0.270E-07 0.000000 0.973E-10 389.6253
|
|
106540 -14.382379 0.160E-08 0.000004 0.271E-07 0.000000 0.979E-10 390.6337
|
|
106873 -14.382379 0.160E-08 0.000004 0.271E-07 0.000000 0.976E-10 391.6361
|
|
107199 -14.382379 0.159E-08 0.000004 0.270E-07 0.000000 0.975E-10 392.6366
|
|
107521 -14.382379 0.159E-08 0.000004 0.270E-07 0.000000 0.973E-10 393.6598
|
|
107855 -14.382379 0.159E-08 0.000004 0.269E-07 0.000000 0.971E-10 394.6608
|
|
108183 -14.382379 0.159E-08 0.000004 0.270E-07 0.000000 0.972E-10 395.6720
|
|
108511 -14.382379 0.159E-08 0.000004 0.270E-07 0.000000 0.970E-10 396.6762
|
|
108851 -14.382379 0.159E-08 0.000004 0.269E-07 0.000000 0.968E-10 397.6773
|
|
109178 -14.382379 0.158E-08 0.000004 0.269E-07 0.000000 0.966E-10 398.6841
|
|
109506 -14.382379 0.158E-08 0.000004 0.268E-07 0.000000 0.964E-10 399.6855
|
|
109835 -14.382379 0.157E-08 0.000004 0.267E-07 0.000000 0.961E-10 400.6941
|
|
110164 -14.382379 0.157E-08 0.000004 0.267E-07 0.000000 0.960E-10 401.7033
|
|
110484 -14.382379 0.157E-08 0.000004 0.266E-07 0.000000 0.958E-10 402.7498
|
|
110834 -14.382379 0.157E-08 0.000004 0.266E-07 0.000000 0.956E-10 403.7524
|
|
111161 -14.382379 0.156E-08 0.000004 0.265E-07 0.000000 0.953E-10 404.7525
|
|
111484 -14.382379 0.156E-08 0.000004 0.265E-07 0.000000 0.953E-10 405.7722
|
|
111809 -14.382379 0.156E-08 0.000004 0.265E-07 0.000000 0.952E-10 406.7731
|
|
112151 -14.382379 0.157E-08 0.000004 0.266E-07 0.000000 0.957E-10 407.7819
|
|
112480 -14.382379 0.156E-08 0.000004 0.265E-07 0.000000 0.954E-10 408.7954
|
|
112816 -14.382379 0.157E-08 0.000004 0.265E-07 0.000000 0.957E-10 409.8191
|
|
113147 -14.382379 0.156E-08 0.000004 0.265E-07 0.000000 0.954E-10 410.8246
|
|
113474 -14.382379 0.156E-08 0.000004 0.264E-07 0.000000 0.952E-10 411.8346
|
|
113808 -14.382379 0.157E-08 0.000004 0.266E-07 0.000000 0.959E-10 412.8659
|
|
114146 -14.382379 0.156E-08 0.000004 0.265E-07 0.000000 0.956E-10 413.8741
|
|
114478 -14.382379 0.156E-08 0.000004 0.265E-07 0.000000 0.954E-10 414.8756
|
|
114802 -14.382379 0.156E-08 0.000004 0.264E-07 0.000000 0.953E-10 415.8850
|
|
115136 -14.382379 0.155E-08 0.000004 0.264E-07 0.000000 0.950E-10 416.8889
|
|
115460 -14.382379 0.155E-08 0.000004 0.263E-07 0.000000 0.948E-10 417.8904
|
|
115791 -14.382379 0.155E-08 0.000004 0.263E-07 0.000000 0.948E-10 418.8927
|
|
116125 -14.382379 0.155E-08 0.000004 0.263E-07 0.000000 0.946E-10 419.9065
|
|
116456 -14.382379 0.154E-08 0.000004 0.262E-07 0.000000 0.943E-10 420.9066
|
|
116786 -14.382379 0.154E-08 0.000004 0.261E-07 0.000000 0.941E-10 421.9312
|
|
117123 -14.382379 0.154E-08 0.000004 0.261E-07 0.000000 0.939E-10 422.9409
|
|
117454 -14.382379 0.153E-08 0.000004 0.260E-07 0.000000 0.936E-10 423.9461
|
|
117770 -14.382379 0.153E-08 0.000004 0.260E-07 0.000000 0.934E-10 424.9463
|
|
118108 -14.382379 0.153E-08 0.000004 0.259E-07 0.000000 0.933E-10 425.9463
|
|
118434 -14.382379 0.152E-08 0.000004 0.259E-07 0.000000 0.930E-10 426.9499
|
|
118760 -14.382379 0.153E-08 0.000004 0.259E-07 0.000000 0.933E-10 427.9588
|
|
119089 -14.382379 0.152E-08 0.000004 0.258E-07 0.000000 0.931E-10 428.9618
|
|
119421 -14.382379 0.152E-08 0.000004 0.258E-07 0.000000 0.929E-10 429.9730
|
|
119666 -14.382379 0.00 0.000004 0.00 0.000000 0.00 430.7282
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 4.318275 GB ] [ VIRT MEM : 6.899559 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12518.692668 s ] [ CPU TIME: 340518.227174 s ] <<<<< ..
|
|
|
|
* Number of generators 73985
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 4.318275 GB ] [ VIRT MEM : 6.899559 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12518.757911 s ] [ CPU TIME: 340520.044089 s ] <<<<< ..
|
|
|
|
* Number of selectors 73985
|
|
* pt2_n_tasks_max 8
|
|
* Number of tasks 74050
|
|
* Number of fragmented tasks 23
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.4719390457496047
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.382379 0.568E-07 0.000002 0.869E-06 0.000000 0.379E-08 3.7048
|
|
28 -14.382379 0.231E-07 0.000003 0.377E-06 0.000000 0.148E-08 4.7570
|
|
50 -14.382379 0.428E-07 0.000004 0.740E-06 0.000000 0.254E-08 6.0632
|
|
79 -14.382379 0.475E-07 0.000004 0.838E-06 0.000000 0.273E-08 7.4175
|
|
173 -14.382379 0.278E-07 0.000004 0.504E-06 0.000000 0.160E-08 9.0126
|
|
237 -14.382379 0.318E-07 0.000004 0.565E-06 0.000000 0.185E-08 10.3535
|
|
343 -14.382379 0.232E-07 0.000004 0.407E-06 0.000000 0.136E-08 11.3539
|
|
433 -14.382379 0.192E-07 0.000004 0.336E-06 0.000000 0.114E-08 12.5589
|
|
526 -14.382379 0.174E-07 0.000004 0.312E-06 0.000000 0.101E-08 13.5619
|
|
623 -14.382379 0.156E-07 0.000004 0.276E-06 0.000000 0.916E-09 14.6067
|
|
744 -14.382379 0.133E-07 0.000004 0.235E-06 0.000000 0.782E-09 15.7604
|
|
816 -14.382379 0.124E-07 0.000004 0.219E-06 0.000000 0.731E-09 16.9160
|
|
966 -14.382379 0.111E-07 0.000004 0.199E-06 0.000000 0.653E-09 18.0695
|
|
1170 -14.382379 0.107E-07 0.000004 0.189E-06 0.000000 0.631E-09 19.1052
|
|
1298 -14.382379 0.101E-07 0.000004 0.177E-06 0.000000 0.600E-09 20.1802
|
|
1464 -14.382379 0.103E-07 0.000004 0.181E-06 0.000000 0.608E-09 21.2904
|
|
1677 -14.382379 0.918E-08 0.000004 0.162E-06 0.000000 0.545E-09 22.5947
|
|
1902 -14.382379 0.839E-08 0.000004 0.147E-06 0.000000 0.502E-09 23.6370
|
|
2162 -14.382379 0.767E-08 0.000004 0.134E-06 0.000000 0.460E-09 24.7196
|
|
2363 -14.382379 0.712E-08 0.000004 0.124E-06 0.000000 0.429E-09 25.8879
|
|
2617 -14.382379 0.661E-08 0.000004 0.116E-06 0.000000 0.399E-09 27.0720
|
|
2816 -14.382379 0.621E-08 0.000004 0.109E-06 0.000000 0.375E-09 28.1847
|
|
3088 -14.382379 0.914E-08 0.000004 0.146E-06 0.000000 0.593E-09 29.1988
|
|
3381 -14.382379 0.868E-08 0.000004 0.140E-06 0.000000 0.559E-09 30.2423
|
|
3578 -14.382379 0.832E-08 0.000004 0.134E-06 0.000000 0.535E-09 31.3172
|
|
3878 -14.382379 0.779E-08 0.000004 0.126E-06 0.000000 0.500E-09 32.3486
|
|
4099 -14.382379 0.745E-08 0.000004 0.121E-06 0.000000 0.477E-09 33.4089
|
|
4300 -14.382379 0.720E-08 0.000004 0.118E-06 0.000000 0.460E-09 34.4300
|
|
4639 -14.382379 0.688E-08 0.000004 0.113E-06 0.000000 0.438E-09 35.4358
|
|
4919 -14.382379 0.662E-08 0.000004 0.108E-06 0.000000 0.422E-09 36.4359
|
|
5200 -14.382379 0.635E-08 0.000004 0.104E-06 0.000000 0.404E-09 37.5259
|
|
5513 -14.382379 0.613E-08 0.000004 0.101E-06 0.000000 0.389E-09 38.6526
|
|
5824 -14.382379 0.587E-08 0.000004 0.967E-07 0.000000 0.372E-09 39.7864
|
|
6148 -14.382379 0.563E-08 0.000004 0.930E-07 0.000000 0.356E-09 40.8818
|
|
6457 -14.382379 0.550E-08 0.000004 0.907E-07 0.000000 0.348E-09 41.8914
|
|
6784 -14.382379 0.537E-08 0.000004 0.887E-07 0.000000 0.339E-09 42.9185
|
|
7101 -14.382379 0.522E-08 0.000004 0.864E-07 0.000000 0.329E-09 43.9633
|
|
7436 -14.382379 0.507E-08 0.000004 0.840E-07 0.000000 0.319E-09 44.9695
|
|
7730 -14.382379 0.499E-08 0.000004 0.827E-07 0.000000 0.314E-09 45.9735
|
|
8010 -14.382379 0.488E-08 0.000004 0.810E-07 0.000000 0.307E-09 46.9932
|
|
8360 -14.382379 0.475E-08 0.000004 0.787E-07 0.000000 0.299E-09 48.0633
|
|
8694 -14.382379 0.460E-08 0.000004 0.763E-07 0.000000 0.289E-09 49.0688
|
|
9033 -14.382379 0.448E-08 0.000004 0.744E-07 0.000000 0.282E-09 50.0829
|
|
9362 -14.382379 0.440E-08 0.000004 0.732E-07 0.000000 0.276E-09 51.1297
|
|
9716 -14.382379 0.430E-08 0.000004 0.716E-07 0.000000 0.269E-09 52.1346
|
|
10094 -14.382379 0.439E-08 0.000004 0.739E-07 0.000000 0.272E-09 53.1992
|
|
10438 -14.382379 0.429E-08 0.000004 0.721E-07 0.000000 0.266E-09 54.2131
|
|
10852 -14.382379 0.429E-08 0.000004 0.728E-07 0.000000 0.264E-09 55.2134
|
|
11183 -14.382379 0.420E-08 0.000004 0.712E-07 0.000000 0.259E-09 56.2208
|
|
11564 -14.382379 0.412E-08 0.000004 0.699E-07 0.000000 0.253E-09 57.2405
|
|
11948 -14.382379 0.406E-08 0.000004 0.690E-07 0.000000 0.250E-09 58.2874
|
|
12305 -14.382379 0.401E-08 0.000004 0.681E-07 0.000000 0.246E-09 59.3090
|
|
12683 -14.382379 0.405E-08 0.000004 0.682E-07 0.000000 0.250E-09 60.3495
|
|
13040 -14.382379 0.408E-08 0.000004 0.683E-07 0.000000 0.254E-09 61.4382
|
|
13457 -14.382379 0.419E-08 0.000004 0.703E-07 0.000000 0.260E-09 62.4434
|
|
13829 -14.382379 0.410E-08 0.000004 0.687E-07 0.000000 0.255E-09 63.4756
|
|
14258 -14.382379 0.400E-08 0.000004 0.671E-07 0.000000 0.248E-09 64.4764
|
|
14591 -14.382379 0.398E-08 0.000004 0.668E-07 0.000000 0.247E-09 65.4836
|
|
14966 -14.382379 0.390E-08 0.000004 0.656E-07 0.000000 0.242E-09 66.5449
|
|
15386 -14.382379 0.383E-08 0.000004 0.644E-07 0.000000 0.238E-09 67.5450
|
|
15767 -14.382379 0.378E-08 0.000004 0.636E-07 0.000000 0.234E-09 68.5608
|
|
16135 -14.382379 0.372E-08 0.000004 0.625E-07 0.000000 0.231E-09 69.5653
|
|
16516 -14.382379 0.388E-08 0.000004 0.644E-07 0.000000 0.243E-09 70.6280
|
|
16918 -14.382379 0.381E-08 0.000004 0.632E-07 0.000000 0.238E-09 71.6685
|
|
17316 -14.382379 0.376E-08 0.000004 0.626E-07 0.000000 0.235E-09 72.6692
|
|
17713 -14.382379 0.409E-08 0.000004 0.683E-07 0.000000 0.255E-09 73.6718
|
|
18070 -14.382379 0.403E-08 0.000004 0.672E-07 0.000000 0.251E-09 74.6848
|
|
18470 -14.382379 0.395E-08 0.000004 0.659E-07 0.000000 0.246E-09 75.6938
|
|
18869 -14.382379 0.388E-08 0.000004 0.648E-07 0.000000 0.242E-09 76.7046
|
|
19269 -14.382379 0.383E-08 0.000004 0.639E-07 0.000000 0.238E-09 77.7047
|
|
19660 -14.382379 0.392E-08 0.000004 0.648E-07 0.000000 0.245E-09 78.7108
|
|
20059 -14.382379 0.385E-08 0.000004 0.638E-07 0.000000 0.241E-09 79.7554
|
|
20466 -14.382379 0.378E-08 0.000004 0.627E-07 0.000000 0.237E-09 80.7730
|
|
20851 -14.382379 0.378E-08 0.000004 0.624E-07 0.000000 0.237E-09 81.7746
|
|
21225 -14.382379 0.374E-08 0.000004 0.618E-07 0.000000 0.234E-09 82.8099
|
|
21691 -14.382379 0.367E-08 0.000004 0.608E-07 0.000000 0.230E-09 83.8126
|
|
22075 -14.382379 0.362E-08 0.000004 0.599E-07 0.000000 0.227E-09 84.8136
|
|
22484 -14.382379 0.357E-08 0.000004 0.591E-07 0.000000 0.224E-09 85.8232
|
|
22891 -14.382379 0.352E-08 0.000004 0.583E-07 0.000000 0.221E-09 86.8348
|
|
23278 -14.382379 0.358E-08 0.000004 0.589E-07 0.000000 0.226E-09 87.9474
|
|
23719 -14.382379 0.353E-08 0.000004 0.581E-07 0.000000 0.223E-09 88.9894
|
|
24181 -14.382379 0.348E-08 0.000004 0.572E-07 0.000000 0.219E-09 90.0008
|
|
24584 -14.382379 0.344E-08 0.000004 0.566E-07 0.000000 0.217E-09 91.0290
|
|
25009 -14.382379 0.340E-08 0.000004 0.560E-07 0.000000 0.214E-09 92.0611
|
|
25445 -14.382379 0.338E-08 0.000004 0.558E-07 0.000000 0.212E-09 93.0840
|
|
25870 -14.382379 0.334E-08 0.000004 0.552E-07 0.000000 0.210E-09 94.0883
|
|
26261 -14.382379 0.330E-08 0.000004 0.545E-07 0.000000 0.207E-09 95.1016
|
|
26696 -14.382379 0.325E-08 0.000004 0.538E-07 0.000000 0.204E-09 96.1426
|
|
27074 -14.382379 0.322E-08 0.000004 0.531E-07 0.000000 0.202E-09 97.1742
|
|
27525 -14.382379 0.319E-08 0.000004 0.527E-07 0.000000 0.200E-09 98.1967
|
|
27959 -14.382379 0.315E-08 0.000004 0.521E-07 0.000000 0.198E-09 99.1977
|
|
28375 -14.382379 0.313E-08 0.000004 0.518E-07 0.000000 0.197E-09 100.1978
|
|
28811 -14.382379 0.310E-08 0.000004 0.513E-07 0.000000 0.194E-09 101.2308
|
|
29228 -14.382379 0.307E-08 0.000004 0.507E-07 0.000000 0.192E-09 102.2469
|
|
29653 -14.382379 0.306E-08 0.000004 0.506E-07 0.000000 0.192E-09 103.2651
|
|
30061 -14.382379 0.303E-08 0.000004 0.501E-07 0.000000 0.191E-09 104.2890
|
|
30481 -14.382379 0.300E-08 0.000004 0.495E-07 0.000000 0.189E-09 105.2918
|
|
30895 -14.382379 0.297E-08 0.000004 0.491E-07 0.000000 0.187E-09 106.3041
|
|
31334 -14.382379 0.294E-08 0.000004 0.485E-07 0.000000 0.185E-09 107.3265
|
|
31766 -14.382379 0.290E-08 0.000004 0.480E-07 0.000000 0.182E-09 108.3464
|
|
32210 -14.382379 0.288E-08 0.000004 0.477E-07 0.000000 0.181E-09 109.3465
|
|
32627 -14.382379 0.285E-08 0.000004 0.471E-07 0.000000 0.179E-09 110.3839
|
|
33060 -14.382379 0.282E-08 0.000004 0.467E-07 0.000000 0.177E-09 111.3960
|
|
33494 -14.382379 0.279E-08 0.000004 0.462E-07 0.000000 0.175E-09 112.3990
|
|
33917 -14.382379 0.279E-08 0.000004 0.461E-07 0.000000 0.175E-09 113.4298
|
|
34345 -14.382379 0.276E-08 0.000004 0.456E-07 0.000000 0.174E-09 114.4441
|
|
34782 -14.382379 0.273E-08 0.000004 0.452E-07 0.000000 0.172E-09 115.4530
|
|
35222 -14.382379 0.270E-08 0.000004 0.447E-07 0.000000 0.170E-09 116.4600
|
|
35630 -14.382379 0.275E-08 0.000004 0.458E-07 0.000000 0.172E-09 117.4675
|
|
36050 -14.382379 0.279E-08 0.000004 0.462E-07 0.000000 0.175E-09 118.4792
|
|
36481 -14.382379 0.276E-08 0.000004 0.458E-07 0.000000 0.173E-09 119.4859
|
|
36917 -14.382379 0.274E-08 0.000004 0.453E-07 0.000000 0.171E-09 120.4894
|
|
37347 -14.382379 0.277E-08 0.000004 0.462E-07 0.000000 0.173E-09 121.4923
|
|
37753 -14.382379 0.275E-08 0.000004 0.458E-07 0.000000 0.171E-09 122.5001
|
|
38200 -14.382379 0.273E-08 0.000004 0.455E-07 0.000000 0.170E-09 123.5248
|
|
38641 -14.382379 0.277E-08 0.000004 0.464E-07 0.000000 0.171E-09 124.5248
|
|
39075 -14.382379 0.274E-08 0.000004 0.460E-07 0.000000 0.170E-09 125.5320
|
|
39518 -14.382379 0.273E-08 0.000004 0.459E-07 0.000000 0.169E-09 126.5606
|
|
39953 -14.382379 0.271E-08 0.000004 0.455E-07 0.000000 0.168E-09 127.5676
|
|
40394 -14.382379 0.269E-08 0.000004 0.451E-07 0.000000 0.166E-09 128.6028
|
|
40835 -14.382379 0.266E-08 0.000004 0.447E-07 0.000000 0.165E-09 129.6034
|
|
41273 -14.382379 0.265E-08 0.000004 0.444E-07 0.000000 0.164E-09 130.6039
|
|
41679 -14.382379 0.263E-08 0.000004 0.441E-07 0.000000 0.163E-09 131.6104
|
|
42125 -14.382379 0.260E-08 0.000004 0.437E-07 0.000000 0.161E-09 132.6305
|
|
42551 -14.382379 0.258E-08 0.000004 0.434E-07 0.000000 0.160E-09 133.6447
|
|
43003 -14.382379 0.261E-08 0.000004 0.437E-07 0.000000 0.162E-09 134.7181
|
|
43482 -14.382379 0.259E-08 0.000004 0.433E-07 0.000000 0.161E-09 135.7266
|
|
43925 -14.382379 0.261E-08 0.000004 0.435E-07 0.000000 0.162E-09 136.7270
|
|
44364 -14.382379 0.259E-08 0.000004 0.431E-07 0.000000 0.161E-09 137.7385
|
|
44786 -14.382379 0.261E-08 0.000004 0.438E-07 0.000000 0.162E-09 138.7529
|
|
45235 -14.382379 0.259E-08 0.000004 0.434E-07 0.000000 0.161E-09 139.7692
|
|
45675 -14.382379 0.257E-08 0.000004 0.430E-07 0.000000 0.159E-09 140.7721
|
|
46128 -14.382379 0.255E-08 0.000004 0.427E-07 0.000000 0.158E-09 141.7740
|
|
46568 -14.382379 0.255E-08 0.000004 0.426E-07 0.000000 0.158E-09 142.7773
|
|
47006 -14.382379 0.253E-08 0.000004 0.423E-07 0.000000 0.157E-09 143.7869
|
|
47438 -14.382379 0.252E-08 0.000004 0.421E-07 0.000000 0.157E-09 144.7909
|
|
47877 -14.382379 0.250E-08 0.000004 0.418E-07 0.000000 0.155E-09 145.8024
|
|
48311 -14.382379 0.248E-08 0.000004 0.415E-07 0.000000 0.154E-09 146.8138
|
|
48739 -14.382379 0.250E-08 0.000004 0.420E-07 0.000000 0.155E-09 147.8217
|
|
49182 -14.382379 0.249E-08 0.000004 0.417E-07 0.000000 0.154E-09 148.8252
|
|
49626 -14.382379 0.247E-08 0.000004 0.415E-07 0.000000 0.153E-09 149.8298
|
|
50064 -14.382379 0.245E-08 0.000004 0.411E-07 0.000000 0.152E-09 150.8305
|
|
50492 -14.382379 0.245E-08 0.000004 0.411E-07 0.000000 0.152E-09 151.8306
|
|
50907 -14.382379 0.243E-08 0.000004 0.408E-07 0.000000 0.151E-09 152.8542
|
|
51382 -14.382379 0.242E-08 0.000004 0.406E-07 0.000000 0.150E-09 153.8548
|
|
51823 -14.382379 0.240E-08 0.000004 0.403E-07 0.000000 0.149E-09 154.8603
|
|
52263 -14.382379 0.239E-08 0.000004 0.400E-07 0.000000 0.148E-09 155.8612
|
|
52707 -14.382379 0.240E-08 0.000004 0.401E-07 0.000000 0.149E-09 156.8853
|
|
53149 -14.382379 0.239E-08 0.000004 0.399E-07 0.000000 0.148E-09 157.8903
|
|
53588 -14.382379 0.239E-08 0.000004 0.399E-07 0.000000 0.148E-09 158.9050
|
|
54034 -14.382379 0.237E-08 0.000004 0.397E-07 0.000000 0.147E-09 159.9063
|
|
54471 -14.382379 0.236E-08 0.000004 0.395E-07 0.000000 0.146E-09 160.9070
|
|
54915 -14.382379 0.235E-08 0.000004 0.394E-07 0.000000 0.146E-09 161.9345
|
|
55349 -14.382379 0.234E-08 0.000004 0.391E-07 0.000000 0.145E-09 162.9368
|
|
55800 -14.382379 0.232E-08 0.000004 0.388E-07 0.000000 0.144E-09 163.9582
|
|
56239 -14.382379 0.231E-08 0.000004 0.386E-07 0.000000 0.143E-09 164.9625
|
|
56690 -14.382379 0.229E-08 0.000004 0.384E-07 0.000000 0.142E-09 165.9640
|
|
57133 -14.382379 0.228E-08 0.000004 0.381E-07 0.000000 0.142E-09 166.9678
|
|
57581 -14.382379 0.227E-08 0.000004 0.379E-07 0.000000 0.141E-09 167.9726
|
|
58029 -14.382379 0.226E-08 0.000004 0.378E-07 0.000000 0.140E-09 168.9783
|
|
58458 -14.382379 0.225E-08 0.000004 0.376E-07 0.000000 0.140E-09 169.9808
|
|
58890 -14.382379 0.223E-08 0.000004 0.374E-07 0.000000 0.139E-09 170.9822
|
|
59343 -14.382379 0.222E-08 0.000004 0.371E-07 0.000000 0.138E-09 171.9879
|
|
59789 -14.382379 0.221E-08 0.000004 0.369E-07 0.000000 0.137E-09 172.9887
|
|
60225 -14.382379 0.220E-08 0.000004 0.367E-07 0.000000 0.136E-09 174.0078
|
|
60672 -14.382379 0.218E-08 0.000004 0.365E-07 0.000000 0.135E-09 175.0113
|
|
61116 -14.382379 0.217E-08 0.000004 0.363E-07 0.000000 0.135E-09 176.0177
|
|
61564 -14.382379 0.216E-08 0.000004 0.361E-07 0.000000 0.134E-09 177.0177
|
|
62001 -14.382379 0.215E-08 0.000004 0.359E-07 0.000000 0.133E-09 178.0180
|
|
62434 -14.382379 0.214E-08 0.000004 0.357E-07 0.000000 0.133E-09 179.0226
|
|
62885 -14.382379 0.212E-08 0.000004 0.355E-07 0.000000 0.132E-09 180.0239
|
|
63318 -14.382379 0.211E-08 0.000004 0.353E-07 0.000000 0.131E-09 181.0240
|
|
63756 -14.382379 0.210E-08 0.000004 0.351E-07 0.000000 0.130E-09 182.0300
|
|
64208 -14.382379 0.209E-08 0.000004 0.350E-07 0.000000 0.130E-09 183.0302
|
|
64655 -14.382379 0.208E-08 0.000004 0.348E-07 0.000000 0.129E-09 184.0361
|
|
65099 -14.382379 0.207E-08 0.000004 0.346E-07 0.000000 0.128E-09 185.0558
|
|
65537 -14.382379 0.206E-08 0.000004 0.344E-07 0.000000 0.128E-09 186.0559
|
|
65981 -14.382379 0.205E-08 0.000004 0.343E-07 0.000000 0.127E-09 187.0569
|
|
66423 -14.382379 0.204E-08 0.000004 0.341E-07 0.000000 0.126E-09 188.0589
|
|
66864 -14.382379 0.205E-08 0.000004 0.343E-07 0.000000 0.127E-09 189.0984
|
|
67322 -14.382379 0.207E-08 0.000004 0.346E-07 0.000000 0.128E-09 190.1100
|
|
67772 -14.382379 0.208E-08 0.000004 0.350E-07 0.000000 0.128E-09 191.1125
|
|
68208 -14.382379 0.207E-08 0.000004 0.348E-07 0.000000 0.128E-09 192.1133
|
|
68652 -14.382379 0.206E-08 0.000004 0.346E-07 0.000000 0.127E-09 193.1144
|
|
69103 -14.382379 0.207E-08 0.000004 0.349E-07 0.000000 0.128E-09 194.1258
|
|
69553 -14.382379 0.207E-08 0.000004 0.348E-07 0.000000 0.128E-09 195.1266
|
|
70000 -14.382379 0.206E-08 0.000004 0.347E-07 0.000000 0.127E-09 196.1278
|
|
70442 -14.382379 0.205E-08 0.000004 0.345E-07 0.000000 0.126E-09 197.1347
|
|
70895 -14.382379 0.205E-08 0.000004 0.345E-07 0.000000 0.126E-09 198.1348
|
|
71339 -14.382379 0.205E-08 0.000004 0.345E-07 0.000000 0.126E-09 199.1360
|
|
71786 -14.382379 0.204E-08 0.000004 0.343E-07 0.000000 0.125E-09 200.1465
|
|
72232 -14.382379 0.203E-08 0.000004 0.342E-07 0.000000 0.125E-09 201.1492
|
|
72677 -14.382379 0.205E-08 0.000004 0.344E-07 0.000000 0.126E-09 202.1494
|
|
73120 -14.382379 0.203E-08 0.000004 0.342E-07 0.000000 0.126E-09 203.1526
|
|
73563 -14.382379 0.202E-08 0.000004 0.340E-07 0.000000 0.125E-09 204.1656
|
|
73883 -14.382379 0.00 0.000004 0.00 0.000000 0.00 204.8655
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 4.158165 GB ] [ VIRT MEM : 6.738163 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12724.120225 s ] [ CPU TIME: 346190.338105 s ] <<<<< ..
|
|
|
|
* Number of generators 120457
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 4.158165 GB ] [ VIRT MEM : 6.738163 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12724.235398 s ] [ CPU TIME: 346193.486555 s ] <<<<< ..
|
|
|
|
* Number of selectors 120457
|
|
* pt2_n_tasks_max 12
|
|
* Number of tasks 120583
|
|
* Number of fragmented tasks 27
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.5183139159902930
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.382379 0.144E-06 0.000003 0.217E-05 0.000000 0.955E-08 3.8103
|
|
6 -14.382379 0.648E-07 0.000003 0.100E-05 0.000000 0.425E-08 5.2077
|
|
15 -14.382379 0.382E-07 0.000003 0.630E-06 0.000000 0.238E-08 6.4357
|
|
31 -14.382379 0.231E-07 0.000003 0.369E-06 0.000000 0.151E-08 7.6351
|
|
46 -14.382379 0.165E-07 0.000002 0.263E-06 0.000000 0.108E-08 8.7169
|
|
81 -14.382379 0.497E-07 0.000004 0.783E-06 0.000000 0.321E-08 11.4158
|
|
143 -14.382379 0.300E-07 0.000003 0.472E-06 0.000000 0.196E-08 12.4706
|
|
181 -14.382379 0.252E-07 0.000003 0.395E-06 0.000000 0.164E-08 13.8903
|
|
208 -14.382379 0.227E-07 0.000003 0.359E-06 0.000000 0.147E-08 15.7285
|
|
296 -14.382379 0.185E-07 0.000003 0.290E-06 0.000000 0.121E-08 16.8127
|
|
353 -14.382379 0.187E-07 0.000004 0.304E-06 0.000000 0.119E-08 18.1301
|
|
407 -14.382379 0.165E-07 0.000004 0.268E-06 0.000000 0.105E-08 19.5710
|
|
460 -14.382379 0.149E-07 0.000004 0.241E-06 0.000000 0.956E-09 20.6801
|
|
542 -14.382379 0.142E-07 0.000004 0.243E-06 0.000000 0.883E-09 22.1581
|
|
628 -14.382379 0.130E-07 0.000004 0.222E-06 0.000000 0.799E-09 23.1585
|
|
691 -14.382379 0.120E-07 0.000004 0.205E-06 0.000000 0.742E-09 24.1686
|
|
770 -14.382379 0.111E-07 0.000004 0.189E-06 0.000000 0.686E-09 25.3174
|
|
893 -14.382379 0.993E-08 0.000004 0.168E-06 0.000000 0.621E-09 26.9489
|
|
979 -14.382379 0.103E-07 0.000004 0.172E-06 0.000000 0.651E-09 28.2215
|
|
1092 -14.382379 0.958E-08 0.000004 0.160E-06 0.000000 0.603E-09 29.4536
|
|
1165 -14.382379 0.950E-08 0.000004 0.159E-06 0.000000 0.595E-09 30.5342
|
|
1268 -14.382379 0.889E-08 0.000004 0.149E-06 0.000000 0.556E-09 31.6162
|
|
1339 -14.382379 0.855E-08 0.000004 0.143E-06 0.000000 0.535E-09 32.7129
|
|
1403 -14.382379 0.834E-08 0.000004 0.140E-06 0.000000 0.524E-09 33.9078
|
|
1574 -14.382379 0.758E-08 0.000004 0.127E-06 0.000000 0.478E-09 35.1094
|
|
1721 -14.382379 0.713E-08 0.000004 0.119E-06 0.000000 0.451E-09 36.2836
|
|
1837 -14.382379 0.686E-08 0.000004 0.116E-06 0.000000 0.431E-09 37.2891
|
|
1955 -14.382379 0.676E-08 0.000004 0.114E-06 0.000000 0.423E-09 38.3346
|
|
2085 -14.382379 0.649E-08 0.000004 0.111E-06 0.000000 0.404E-09 39.4636
|
|
2215 -14.382379 0.616E-08 0.000004 0.105E-06 0.000000 0.384E-09 40.5244
|
|
2345 -14.382379 0.593E-08 0.000004 0.101E-06 0.000000 0.369E-09 41.7602
|
|
2515 -14.382379 0.564E-08 0.000004 0.955E-07 0.000000 0.352E-09 42.8541
|
|
2646 -14.382379 0.543E-08 0.000004 0.920E-07 0.000000 0.340E-09 43.8723
|
|
2796 -14.382379 0.522E-08 0.000004 0.883E-07 0.000000 0.327E-09 44.9389
|
|
2952 -14.382379 0.518E-08 0.000004 0.866E-07 0.000000 0.327E-09 46.5261
|
|
3165 -14.382379 0.499E-08 0.000004 0.833E-07 0.000000 0.315E-09 47.5654
|
|
3336 -14.382379 0.485E-08 0.000004 0.814E-07 0.000000 0.305E-09 48.5720
|
|
3480 -14.382379 0.470E-08 0.000004 0.788E-07 0.000000 0.296E-09 49.6266
|
|
3675 -14.382379 0.454E-08 0.000004 0.764E-07 0.000000 0.285E-09 50.6917
|
|
3830 -14.382379 0.442E-08 0.000004 0.744E-07 0.000000 0.279E-09 51.7845
|
|
4038 -14.382379 0.431E-08 0.000004 0.725E-07 0.000000 0.271E-09 53.0297
|
|
4193 -14.382379 0.424E-08 0.000004 0.716E-07 0.000000 0.267E-09 54.0742
|
|
4423 -14.382379 0.410E-08 0.000004 0.692E-07 0.000000 0.259E-09 55.1306
|
|
4581 -14.382379 0.413E-08 0.000004 0.704E-07 0.000000 0.257E-09 56.1608
|
|
4729 -14.382379 0.407E-08 0.000004 0.697E-07 0.000000 0.254E-09 57.2435
|
|
4920 -14.382379 0.400E-08 0.000004 0.686E-07 0.000000 0.248E-09 58.5012
|
|
5130 -14.382379 0.388E-08 0.000004 0.666E-07 0.000000 0.241E-09 59.8436
|
|
5374 -14.382379 0.379E-08 0.000004 0.649E-07 0.000000 0.236E-09 60.9730
|
|
5507 -14.382379 0.377E-08 0.000004 0.643E-07 0.000000 0.235E-09 61.9731
|
|
5739 -14.382379 0.370E-08 0.000004 0.633E-07 0.000000 0.231E-09 63.0415
|
|
5930 -14.382379 0.365E-08 0.000004 0.624E-07 0.000000 0.227E-09 64.1867
|
|
6145 -14.382379 0.358E-08 0.000004 0.613E-07 0.000000 0.222E-09 65.2445
|
|
6327 -14.382379 0.353E-08 0.000004 0.604E-07 0.000000 0.220E-09 66.2836
|
|
6514 -14.382379 0.350E-08 0.000004 0.600E-07 0.000000 0.217E-09 67.3073
|
|
6638 -14.382379 0.347E-08 0.000004 0.596E-07 0.000000 0.215E-09 68.3271
|
|
6831 -14.382379 0.341E-08 0.000004 0.585E-07 0.000000 0.211E-09 69.4820
|
|
7076 -14.382379 0.346E-08 0.000004 0.590E-07 0.000000 0.216E-09 70.5068
|
|
7255 -14.382379 0.404E-08 0.000004 0.704E-07 0.000000 0.243E-09 71.6297
|
|
7515 -14.382379 0.395E-08 0.000004 0.688E-07 0.000000 0.238E-09 72.7158
|
|
7714 -14.382379 0.387E-08 0.000004 0.675E-07 0.000000 0.233E-09 73.7211
|
|
7898 -14.382379 0.380E-08 0.000004 0.663E-07 0.000000 0.229E-09 74.7641
|
|
8153 -14.382379 0.371E-08 0.000004 0.647E-07 0.000000 0.224E-09 75.8430
|
|
8358 -14.382379 0.368E-08 0.000004 0.640E-07 0.000000 0.221E-09 76.9852
|
|
8601 -14.382379 0.361E-08 0.000004 0.629E-07 0.000000 0.218E-09 78.0229
|
|
8802 -14.382379 0.355E-08 0.000004 0.619E-07 0.000000 0.214E-09 79.0242
|
|
9005 -14.382379 0.349E-08 0.000004 0.607E-07 0.000000 0.210E-09 80.0274
|
|
9234 -14.382379 0.343E-08 0.000004 0.595E-07 0.000000 0.207E-09 81.0303
|
|
9425 -14.382379 0.339E-08 0.000004 0.589E-07 0.000000 0.204E-09 82.0364
|
|
9663 -14.382379 0.334E-08 0.000004 0.581E-07 0.000000 0.201E-09 83.0969
|
|
9886 -14.382379 0.330E-08 0.000004 0.575E-07 0.000000 0.199E-09 84.2468
|
|
10139 -14.382379 0.325E-08 0.000004 0.565E-07 0.000000 0.196E-09 85.3107
|
|
10353 -14.382379 0.319E-08 0.000004 0.555E-07 0.000000 0.193E-09 86.3412
|
|
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109319 -14.382379 0.156E-08 0.000004 0.266E-07 0.000000 0.944E-10 456.5265
|
|
109602 -14.382379 0.155E-08 0.000004 0.266E-07 0.000000 0.941E-10 457.5358
|
|
109884 -14.382379 0.155E-08 0.000004 0.265E-07 0.000000 0.939E-10 458.5553
|
|
110170 -14.382379 0.155E-08 0.000004 0.265E-07 0.000000 0.939E-10 459.5670
|
|
110456 -14.382379 0.155E-08 0.000004 0.264E-07 0.000000 0.936E-10 460.5834
|
|
110738 -14.382379 0.154E-08 0.000004 0.264E-07 0.000000 0.935E-10 461.5874
|
|
111023 -14.382379 0.154E-08 0.000004 0.263E-07 0.000000 0.933E-10 462.6195
|
|
111311 -14.382379 0.154E-08 0.000004 0.263E-07 0.000000 0.931E-10 463.6197
|
|
111590 -14.382379 0.154E-08 0.000004 0.263E-07 0.000000 0.930E-10 464.6332
|
|
111871 -14.382379 0.153E-08 0.000004 0.262E-07 0.000000 0.928E-10 465.6334
|
|
112162 -14.382379 0.154E-08 0.000004 0.263E-07 0.000000 0.933E-10 466.6492
|
|
112444 -14.382379 0.153E-08 0.000004 0.262E-07 0.000000 0.931E-10 467.6763
|
|
112728 -14.382379 0.154E-08 0.000004 0.263E-07 0.000000 0.934E-10 468.6823
|
|
113010 -14.382379 0.154E-08 0.000004 0.262E-07 0.000000 0.932E-10 469.6837
|
|
113293 -14.382379 0.153E-08 0.000004 0.261E-07 0.000000 0.930E-10 470.6915
|
|
113569 -14.382379 0.154E-08 0.000004 0.262E-07 0.000000 0.934E-10 471.6992
|
|
113854 -14.382379 0.154E-08 0.000004 0.263E-07 0.000000 0.936E-10 472.7029
|
|
114140 -14.382379 0.154E-08 0.000004 0.262E-07 0.000000 0.934E-10 473.7095
|
|
114425 -14.382379 0.153E-08 0.000004 0.262E-07 0.000000 0.932E-10 474.7124
|
|
114696 -14.382379 0.153E-08 0.000004 0.262E-07 0.000000 0.931E-10 475.7159
|
|
114987 -14.382379 0.153E-08 0.000004 0.261E-07 0.000000 0.929E-10 476.7192
|
|
115268 -14.382379 0.153E-08 0.000004 0.261E-07 0.000000 0.927E-10 477.7232
|
|
115551 -14.382379 0.152E-08 0.000004 0.260E-07 0.000000 0.925E-10 478.7334
|
|
115836 -14.382379 0.153E-08 0.000004 0.260E-07 0.000000 0.925E-10 479.7344
|
|
116117 -14.382379 0.152E-08 0.000004 0.260E-07 0.000000 0.924E-10 480.7406
|
|
116400 -14.382379 0.152E-08 0.000004 0.259E-07 0.000000 0.922E-10 481.7429
|
|
116684 -14.382379 0.152E-08 0.000004 0.259E-07 0.000000 0.920E-10 482.7512
|
|
116970 -14.382379 0.151E-08 0.000004 0.258E-07 0.000000 0.918E-10 483.7513
|
|
117251 -14.382379 0.151E-08 0.000004 0.258E-07 0.000000 0.916E-10 484.7775
|
|
117536 -14.382379 0.151E-08 0.000004 0.257E-07 0.000000 0.914E-10 485.8002
|
|
117821 -14.382379 0.150E-08 0.000004 0.257E-07 0.000000 0.912E-10 486.8130
|
|
118101 -14.382379 0.150E-08 0.000004 0.257E-07 0.000000 0.911E-10 487.8152
|
|
118389 -14.382379 0.150E-08 0.000004 0.256E-07 0.000000 0.909E-10 488.8333
|
|
118676 -14.382379 0.150E-08 0.000004 0.257E-07 0.000000 0.914E-10 489.8334
|
|
118956 -14.382379 0.150E-08 0.000004 0.256E-07 0.000000 0.912E-10 490.8353
|
|
119242 -14.382379 0.150E-08 0.000004 0.256E-07 0.000000 0.910E-10 491.8494
|
|
119525 -14.382379 0.149E-08 0.000004 0.255E-07 0.000000 0.908E-10 492.8573
|
|
119809 -14.382379 0.149E-08 0.000004 0.255E-07 0.000000 0.906E-10 493.8643
|
|
120086 -14.382379 0.149E-08 0.000004 0.254E-07 0.000000 0.904E-10 494.8697
|
|
120329 -14.382379 0.00 0.000004 0.00 0.000000 0.00 495.7468
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 4.241249 GB ] [ VIRT MEM : 6.821926 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13220.747125 s ] [ CPU TIME: 359959.318084 s ] <<<<< ..
|
|
|
|
* Number of generators 174402
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 4.241249 GB ] [ VIRT MEM : 6.821926 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13220.839675 s ] [ CPU TIME: 359961.902445 s ] <<<<< ..
|
|
|
|
* Number of selectors 174402
|
|
* pt2_n_tasks_max 12
|
|
* Number of tasks 174557
|
|
* Number of fragmented tasks 37
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.5708189403265714
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.380264 0.111E-06 0.000010 0.179E-05 0.000000 0.134E-07 5.9374
|
|
6 -14.380264 0.124E-06 0.000009 0.186E-05 0.000000 0.109E-07 7.7070
|
|
14 -14.380264 0.991E-07 0.000008 0.160E-05 0.000000 0.710E-08 9.2971
|
|
20 -14.380264 0.118E-06 0.000009 0.214E-05 0.000000 0.662E-08 10.6312
|
|
26 -14.380264 0.990E-07 0.000010 0.179E-05 0.000000 0.557E-08 13.7204
|
|
48 -14.380264 0.650E-07 0.000009 0.114E-05 0.000000 0.398E-08 15.6061
|
|
93 -14.380264 0.624E-07 0.000011 0.120E-05 0.000000 0.354E-08 17.4878
|
|
134 -14.380264 0.490E-07 0.000011 0.897E-06 0.000000 0.300E-08 18.6247
|
|
142 -14.380264 0.481E-07 0.000011 0.868E-06 0.000000 0.302E-08 19.7714
|
|
195 -14.380264 0.389E-07 0.000011 0.685E-06 0.000000 0.249E-08 21.4468
|
|
207 -14.380264 0.371E-07 0.000011 0.650E-06 0.000000 0.239E-08 23.1754
|
|
272 -14.380264 0.306E-07 0.000010 0.531E-06 0.000000 0.198E-08 24.7721
|
|
304 -14.380264 0.284E-07 0.000010 0.486E-06 0.000000 0.188E-08 25.9887
|
|
325 -14.380264 0.270E-07 0.000010 0.461E-06 0.000000 0.178E-08 27.2689
|
|
357 -14.380264 0.254E-07 0.000010 0.432E-06 0.000000 0.168E-08 28.3420
|
|
405 -14.380264 0.235E-07 0.000010 0.396E-06 0.000000 0.155E-08 29.5013
|
|
456 -14.380264 0.236E-07 0.000010 0.392E-06 0.000000 0.155E-08 30.6310
|
|
488 -14.380264 0.225E-07 0.000010 0.376E-06 0.000000 0.148E-08 32.0224
|
|
525 -14.380264 0.217E-07 0.000010 0.360E-06 0.000000 0.144E-08 34.0782
|
|
580 -14.380264 0.202E-07 0.000010 0.333E-06 0.000000 0.135E-08 35.0836
|
|
637 -14.380264 0.189E-07 0.000010 0.311E-06 0.000000 0.127E-08 36.3036
|
|
734 -14.380264 0.179E-07 0.000010 0.299E-06 0.000000 0.119E-08 37.3036
|
|
781 -14.380264 0.175E-07 0.000010 0.292E-06 0.000000 0.116E-08 38.3398
|
|
842 -14.380264 0.166E-07 0.000010 0.276E-06 0.000000 0.110E-08 39.6497
|
|
870 -14.380264 0.171E-07 0.000010 0.281E-06 0.000000 0.113E-08 40.7370
|
|
982 -14.380264 0.162E-07 0.000010 0.272E-06 0.000000 0.107E-08 42.4902
|
|
1077 -14.380264 0.152E-07 0.000010 0.255E-06 0.000000 0.999E-09 43.7048
|
|
1131 -14.380264 0.149E-07 0.000010 0.249E-06 0.000000 0.979E-09 44.8610
|
|
1244 -14.380264 0.139E-07 0.000010 0.232E-06 0.000000 0.922E-09 46.1028
|
|
1349 -14.380264 0.172E-07 0.000011 0.303E-06 0.000000 0.105E-08 47.3756
|
|
1414 -14.380264 0.165E-07 0.000010 0.290E-06 0.000000 0.101E-08 48.6017
|
|
1511 -14.380264 0.158E-07 0.000011 0.279E-06 0.000000 0.976E-09 49.7157
|
|
1560 -14.380264 0.154E-07 0.000010 0.271E-06 0.000000 0.951E-09 50.7696
|
|
1645 -14.380264 0.149E-07 0.000010 0.261E-06 0.000000 0.924E-09 51.9059
|
|
1726 -14.380264 0.144E-07 0.000010 0.252E-06 0.000000 0.891E-09 52.9494
|
|
1847 -14.380264 0.136E-07 0.000010 0.239E-06 0.000000 0.849E-09 54.1683
|
|
1916 -14.380264 0.133E-07 0.000010 0.231E-06 0.000000 0.826E-09 55.1918
|
|
2031 -14.380264 0.127E-07 0.000010 0.220E-06 0.000000 0.792E-09 56.3290
|
|
2128 -14.380264 0.124E-07 0.000010 0.215E-06 0.000000 0.782E-09 58.0306
|
|
2314 -14.380264 0.116E-07 0.000010 0.201E-06 0.000000 0.737E-09 59.0759
|
|
2406 -14.380264 0.113E-07 0.000010 0.195E-06 0.000000 0.720E-09 60.1157
|
|
2426 -14.380264 0.113E-07 0.000010 0.194E-06 0.000000 0.716E-09 61.3240
|
|
2614 -14.380264 0.110E-07 0.000010 0.189E-06 0.000000 0.700E-09 62.7344
|
|
2787 -14.380264 0.107E-07 0.000010 0.185E-06 0.000000 0.682E-09 64.3660
|
|
2921 -14.380264 0.104E-07 0.000010 0.179E-06 0.000000 0.662E-09 65.4268
|
|
3079 -14.380264 0.101E-07 0.000010 0.174E-06 0.000000 0.642E-09 67.1964
|
|
3250 -14.380264 0.100E-07 0.000010 0.172E-06 0.000000 0.639E-09 68.3095
|
|
3384 -14.380264 0.107E-07 0.000011 0.186E-06 0.000000 0.665E-09 69.6095
|
|
3431 -14.380264 0.106E-07 0.000011 0.184E-06 0.000000 0.659E-09 70.6492
|
|
3591 -14.380264 0.103E-07 0.000011 0.180E-06 0.000000 0.639E-09 72.2657
|
|
3818 -14.380264 0.101E-07 0.000011 0.176E-06 0.000000 0.624E-09 73.5768
|
|
3921 -14.380264 0.988E-08 0.000011 0.173E-06 0.000000 0.613E-09 74.6973
|
|
4113 -14.380264 0.963E-08 0.000011 0.169E-06 0.000000 0.596E-09 75.7030
|
|
4213 -14.380264 0.946E-08 0.000011 0.166E-06 0.000000 0.586E-09 76.7724
|
|
4349 -14.380264 0.927E-08 0.000011 0.163E-06 0.000000 0.576E-09 77.7922
|
|
4506 -14.380264 0.972E-08 0.000011 0.171E-06 0.000000 0.598E-09 78.8511
|
|
4650 -14.380264 0.952E-08 0.000011 0.167E-06 0.000000 0.586E-09 79.9596
|
|
4718 -14.380264 0.941E-08 0.000011 0.165E-06 0.000000 0.579E-09 80.9672
|
|
4862 -14.380264 0.931E-08 0.000011 0.163E-06 0.000000 0.576E-09 82.0168
|
|
5022 -14.380264 0.910E-08 0.000011 0.159E-06 0.000000 0.564E-09 83.1478
|
|
5191 -14.380264 0.935E-08 0.000011 0.164E-06 0.000000 0.575E-09 84.1721
|
|
5241 -14.380264 0.931E-08 0.000011 0.163E-06 0.000000 0.572E-09 85.4090
|
|
5467 -14.380264 0.901E-08 0.000011 0.158E-06 0.000000 0.555E-09 86.4151
|
|
5561 -14.380264 0.889E-08 0.000011 0.156E-06 0.000000 0.548E-09 87.6278
|
|
5781 -14.380264 0.864E-08 0.000011 0.151E-06 0.000000 0.533E-09 88.7118
|
|
5940 -14.380264 0.881E-08 0.000011 0.155E-06 0.000000 0.539E-09 89.7403
|
|
6102 -14.380264 0.865E-08 0.000011 0.152E-06 0.000000 0.530E-09 90.7939
|
|
6229 -14.380264 0.850E-08 0.000011 0.149E-06 0.000000 0.522E-09 91.7940
|
|
6382 -14.380264 0.836E-08 0.000011 0.147E-06 0.000000 0.513E-09 92.9290
|
|
6550 -14.380264 0.887E-08 0.000011 0.155E-06 0.000000 0.545E-09 94.1248
|
|
6745 -14.380264 0.881E-08 0.000011 0.154E-06 0.000000 0.542E-09 95.2418
|
|
6887 -14.380264 0.893E-08 0.000011 0.156E-06 0.000000 0.546E-09 96.3177
|
|
6989 -14.380264 0.908E-08 0.000011 0.159E-06 0.000000 0.551E-09 97.3187
|
|
7165 -14.380264 0.893E-08 0.000011 0.157E-06 0.000000 0.542E-09 98.4279
|
|
7401 -14.380264 0.869E-08 0.000011 0.152E-06 0.000000 0.528E-09 99.5391
|
|
7572 -14.380264 0.855E-08 0.000011 0.150E-06 0.000000 0.520E-09 100.5613
|
|
7764 -14.380264 0.860E-08 0.000011 0.151E-06 0.000000 0.521E-09 101.8501
|
|
7988 -14.380264 0.846E-08 0.000011 0.148E-06 0.000000 0.516E-09 103.4518
|
|
8152 -14.380264 0.832E-08 0.000011 0.146E-06 0.000000 0.508E-09 104.5244
|
|
8327 -14.380264 0.847E-08 0.000011 0.147E-06 0.000000 0.521E-09 105.5488
|
|
8553 -14.380264 0.846E-08 0.000011 0.147E-06 0.000000 0.518E-09 106.7098
|
|
8755 -14.380264 0.848E-08 0.000011 0.148E-06 0.000000 0.518E-09 107.7512
|
|
8915 -14.380264 0.836E-08 0.000011 0.146E-06 0.000000 0.511E-09 108.7625
|
|
9105 -14.380264 0.849E-08 0.000011 0.147E-06 0.000000 0.523E-09 109.8125
|
|
9325 -14.380264 0.848E-08 0.000011 0.147E-06 0.000000 0.520E-09 110.8671
|
|
9479 -14.380264 0.838E-08 0.000011 0.145E-06 0.000000 0.514E-09 111.8671
|
|
9625 -14.380264 0.828E-08 0.000011 0.143E-06 0.000000 0.508E-09 113.2260
|
|
9879 -14.380264 0.811E-08 0.000011 0.140E-06 0.000000 0.498E-09 114.3100
|
|
10078 -14.380264 0.798E-08 0.000011 0.138E-06 0.000000 0.490E-09 115.3803
|
|
10282 -14.380264 0.784E-08 0.000011 0.135E-06 0.000000 0.482E-09 116.5643
|
|
10512 -14.380264 0.773E-08 0.000011 0.133E-06 0.000000 0.477E-09 117.5781
|
|
10715 -14.380264 0.761E-08 0.000011 0.131E-06 0.000000 0.469E-09 118.5933
|
|
10870 -14.380264 0.753E-08 0.000011 0.130E-06 0.000000 0.464E-09 119.7113
|
|
11068 -14.380264 0.744E-08 0.000011 0.129E-06 0.000000 0.459E-09 120.9271
|
|
11272 -14.380264 0.733E-08 0.000011 0.127E-06 0.000000 0.452E-09 122.0403
|
|
11481 -14.380264 0.724E-08 0.000011 0.125E-06 0.000000 0.448E-09 123.1817
|
|
11724 -14.380264 0.724E-08 0.000011 0.124E-06 0.000000 0.450E-09 124.2246
|
|
11936 -14.380264 0.714E-08 0.000011 0.122E-06 0.000000 0.443E-09 125.2246
|
|
12108 -14.380264 0.708E-08 0.000011 0.121E-06 0.000000 0.440E-09 126.3569
|
|
12350 -14.380264 0.697E-08 0.000011 0.119E-06 0.000000 0.434E-09 127.4390
|
|
12512 -14.380264 0.690E-08 0.000011 0.118E-06 0.000000 0.429E-09 128.9230
|
|
12821 -14.380264 0.676E-08 0.000011 0.116E-06 0.000000 0.421E-09 129.9480
|
|
12959 -14.380264 0.682E-08 0.000011 0.116E-06 0.000000 0.426E-09 131.2476
|
|
13269 -14.380264 0.669E-08 0.000011 0.114E-06 0.000000 0.418E-09 132.2499
|
|
13479 -14.380264 0.663E-08 0.000011 0.113E-06 0.000000 0.414E-09 133.2665
|
|
13624 -14.380264 0.657E-08 0.000011 0.112E-06 0.000000 0.411E-09 134.2680
|
|
13810 -14.380264 0.650E-08 0.000011 0.111E-06 0.000000 0.406E-09 135.3565
|
|
14049 -14.380264 0.642E-08 0.000011 0.110E-06 0.000000 0.401E-09 136.6290
|
|
14313 -14.380264 0.632E-08 0.000011 0.108E-06 0.000000 0.395E-09 137.6656
|
|
14536 -14.380264 0.624E-08 0.000011 0.107E-06 0.000000 0.391E-09 138.8464
|
|
14767 -14.380264 0.616E-08 0.000011 0.105E-06 0.000000 0.386E-09 139.8881
|
|
14990 -14.380264 0.609E-08 0.000011 0.104E-06 0.000000 0.381E-09 140.9486
|
|
15186 -14.380264 0.602E-08 0.000011 0.103E-06 0.000000 0.377E-09 141.9721
|
|
15419 -14.380264 0.595E-08 0.000011 0.101E-06 0.000000 0.373E-09 142.9925
|
|
15634 -14.380264 0.588E-08 0.000011 0.100E-06 0.000000 0.369E-09 144.0728
|
|
15826 -14.380264 0.582E-08 0.000011 0.992E-07 0.000000 0.365E-09 145.1483
|
|
16019 -14.380264 0.584E-08 0.000011 0.998E-07 0.000000 0.365E-09 146.1610
|
|
16222 -14.380264 0.578E-08 0.000011 0.987E-07 0.000000 0.362E-09 147.1812
|
|
16355 -14.380264 0.575E-08 0.000011 0.982E-07 0.000000 0.360E-09 148.4611
|
|
16665 -14.380264 0.567E-08 0.000011 0.969E-07 0.000000 0.355E-09 149.4975
|
|
16917 -14.380264 0.560E-08 0.000011 0.957E-07 0.000000 0.351E-09 150.5561
|
|
17115 -14.380264 0.555E-08 0.000011 0.948E-07 0.000000 0.348E-09 151.5764
|
|
17330 -14.380264 0.549E-08 0.000011 0.938E-07 0.000000 0.344E-09 152.5764
|
|
17535 -14.380264 0.545E-08 0.000011 0.931E-07 0.000000 0.341E-09 153.6147
|
|
17718 -14.380264 0.547E-08 0.000011 0.936E-07 0.000000 0.342E-09 154.7223
|
|
17932 -14.380264 0.542E-08 0.000011 0.929E-07 0.000000 0.339E-09 155.8063
|
|
18124 -14.380264 0.538E-08 0.000011 0.921E-07 0.000000 0.336E-09 157.1388
|
|
18424 -14.380264 0.531E-08 0.000011 0.909E-07 0.000000 0.332E-09 158.1485
|
|
18669 -14.380264 0.525E-08 0.000011 0.898E-07 0.000000 0.328E-09 159.1600
|
|
18849 -14.380264 0.521E-08 0.000011 0.891E-07 0.000000 0.326E-09 160.1909
|
|
19054 -14.380264 0.516E-08 0.000011 0.883E-07 0.000000 0.323E-09 161.2506
|
|
19299 -14.380264 0.512E-08 0.000011 0.875E-07 0.000000 0.320E-09 162.3489
|
|
19515 -14.380264 0.507E-08 0.000011 0.867E-07 0.000000 0.318E-09 163.3693
|
|
19729 -14.380264 0.514E-08 0.000011 0.883E-07 0.000000 0.320E-09 164.4388
|
|
19949 -14.380264 0.509E-08 0.000011 0.875E-07 0.000000 0.317E-09 165.4532
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159340 -14.380264 0.181E-08 0.000011 0.312E-07 0.000000 0.112E-09 731.9094
|
|
159596 -14.380264 0.181E-08 0.000011 0.312E-07 0.000000 0.112E-09 732.9232
|
|
159852 -14.380264 0.181E-08 0.000011 0.312E-07 0.000000 0.112E-09 733.9305
|
|
160099 -14.380264 0.181E-08 0.000011 0.312E-07 0.000000 0.112E-09 734.9308
|
|
160360 -14.380264 0.181E-08 0.000011 0.312E-07 0.000000 0.112E-09 735.9343
|
|
160616 -14.380264 0.181E-08 0.000011 0.312E-07 0.000000 0.112E-09 736.9370
|
|
160866 -14.380264 0.181E-08 0.000011 0.312E-07 0.000000 0.112E-09 737.9383
|
|
161120 -14.380264 0.180E-08 0.000011 0.311E-07 0.000000 0.112E-09 738.9389
|
|
161372 -14.380264 0.180E-08 0.000011 0.311E-07 0.000000 0.112E-09 739.9445
|
|
161627 -14.380264 0.180E-08 0.000011 0.310E-07 0.000000 0.112E-09 740.9496
|
|
161882 -14.380264 0.180E-08 0.000011 0.310E-07 0.000000 0.112E-09 741.9505
|
|
162136 -14.380264 0.180E-08 0.000011 0.310E-07 0.000000 0.112E-09 742.9618
|
|
162391 -14.380264 0.180E-08 0.000011 0.310E-07 0.000000 0.112E-09 743.9660
|
|
162645 -14.380264 0.179E-08 0.000011 0.309E-07 0.000000 0.111E-09 744.9924
|
|
162899 -14.380264 0.179E-08 0.000011 0.309E-07 0.000000 0.111E-09 746.0003
|
|
163156 -14.380264 0.179E-08 0.000011 0.309E-07 0.000000 0.111E-09 747.0090
|
|
163410 -14.380264 0.179E-08 0.000011 0.309E-07 0.000000 0.111E-09 748.0451
|
|
163669 -14.380264 0.179E-08 0.000011 0.309E-07 0.000000 0.111E-09 749.0573
|
|
163922 -14.380264 0.179E-08 0.000011 0.309E-07 0.000000 0.111E-09 750.0873
|
|
164185 -14.380264 0.179E-08 0.000011 0.308E-07 0.000000 0.111E-09 751.0899
|
|
164441 -14.380264 0.179E-08 0.000011 0.308E-07 0.000000 0.111E-09 752.0935
|
|
164696 -14.380264 0.179E-08 0.000011 0.308E-07 0.000000 0.111E-09 753.1125
|
|
164947 -14.380264 0.179E-08 0.000011 0.308E-07 0.000000 0.111E-09 754.1175
|
|
165198 -14.380264 0.179E-08 0.000011 0.307E-07 0.000000 0.111E-09 755.1534
|
|
165466 -14.380264 0.178E-08 0.000011 0.307E-07 0.000000 0.111E-09 756.1740
|
|
165718 -14.380264 0.178E-08 0.000011 0.307E-07 0.000000 0.111E-09 757.1781
|
|
165978 -14.380264 0.178E-08 0.000011 0.307E-07 0.000000 0.111E-09 758.2139
|
|
166230 -14.380264 0.178E-08 0.000011 0.306E-07 0.000000 0.111E-09 759.2181
|
|
166488 -14.380264 0.178E-08 0.000011 0.306E-07 0.000000 0.111E-09 760.2244
|
|
166746 -14.380264 0.178E-08 0.000011 0.306E-07 0.000000 0.111E-09 761.2266
|
|
166995 -14.380264 0.178E-08 0.000011 0.306E-07 0.000000 0.111E-09 762.2299
|
|
167250 -14.380264 0.178E-08 0.000011 0.306E-07 0.000000 0.111E-09 763.2329
|
|
167503 -14.380264 0.178E-08 0.000011 0.306E-07 0.000000 0.110E-09 764.2506
|
|
167757 -14.380264 0.177E-08 0.000011 0.305E-07 0.000000 0.110E-09 765.2622
|
|
168012 -14.380264 0.177E-08 0.000011 0.305E-07 0.000000 0.110E-09 766.2627
|
|
168263 -14.380264 0.177E-08 0.000011 0.305E-07 0.000000 0.110E-09 767.2706
|
|
168517 -14.380264 0.177E-08 0.000011 0.305E-07 0.000000 0.110E-09 768.2867
|
|
168772 -14.380264 0.177E-08 0.000011 0.304E-07 0.000000 0.110E-09 769.2897
|
|
169028 -14.380264 0.176E-08 0.000011 0.304E-07 0.000000 0.110E-09 770.3057
|
|
169270 -14.380264 0.176E-08 0.000011 0.304E-07 0.000000 0.110E-09 771.3255
|
|
169542 -14.380264 0.176E-08 0.000011 0.303E-07 0.000000 0.109E-09 772.3322
|
|
169797 -14.380264 0.176E-08 0.000011 0.303E-07 0.000000 0.109E-09 773.3550
|
|
170054 -14.380264 0.176E-08 0.000011 0.302E-07 0.000000 0.109E-09 774.3597
|
|
170311 -14.380264 0.175E-08 0.000011 0.302E-07 0.000000 0.109E-09 775.3622
|
|
170566 -14.380264 0.175E-08 0.000011 0.302E-07 0.000000 0.109E-09 776.3695
|
|
170819 -14.380264 0.175E-08 0.000011 0.301E-07 0.000000 0.109E-09 777.3761
|
|
171069 -14.380264 0.175E-08 0.000011 0.301E-07 0.000000 0.109E-09 778.3769
|
|
171321 -14.380264 0.175E-08 0.000011 0.301E-07 0.000000 0.109E-09 779.3771
|
|
171576 -14.380264 0.174E-08 0.000011 0.301E-07 0.000000 0.109E-09 780.3828
|
|
171829 -14.380264 0.174E-08 0.000011 0.300E-07 0.000000 0.108E-09 781.3905
|
|
172068 -14.380264 0.174E-08 0.000011 0.300E-07 0.000000 0.108E-09 782.4013
|
|
172338 -14.380264 0.174E-08 0.000011 0.300E-07 0.000000 0.108E-09 783.4121
|
|
172592 -14.380264 0.174E-08 0.000011 0.300E-07 0.000000 0.108E-09 784.4134
|
|
172848 -14.380264 0.174E-08 0.000011 0.300E-07 0.000000 0.108E-09 785.4171
|
|
173092 -14.380264 0.174E-08 0.000011 0.300E-07 0.000000 0.108E-09 786.4200
|
|
173352 -14.380264 0.174E-08 0.000011 0.300E-07 0.000000 0.108E-09 787.4273
|
|
173606 -14.380264 0.174E-08 0.000011 0.300E-07 0.000000 0.108E-09 788.4314
|
|
173859 -14.380264 0.174E-08 0.000011 0.300E-07 0.000000 0.108E-09 789.4417
|
|
174109 -14.380264 0.174E-08 0.000011 0.299E-07 0.000000 0.108E-09 790.4754
|
|
174176 -14.380264 0.00 0.000011 0.00 0.000000 0.00 790.7051
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 4.279552 GB ] [ VIRT MEM : 6.875431 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14012.388197 s ] [ CPU TIME: 381907.170075 s ] <<<<< ..
|
|
|
|
* Number of generators 194936
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 4.279552 GB ] [ VIRT MEM : 6.875431 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 14012.484906 s ] [ CPU TIME: 381909.871684 s ] <<<<< ..
|
|
|
|
* Number of selectors 194936
|
|
* pt2_n_tasks_max 12
|
|
* Number of tasks 195135
|
|
* Number of fragmented tasks 59
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.5908048179745674
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.380264 0.252E-07 0.000005 0.554E-06 0.000000 0.884E-09 6.4994
|
|
7 -14.380264 0.642E-07 0.000007 0.115E-05 0.000000 0.377E-08 7.9420
|
|
11 -14.380264 0.102E-06 0.000008 0.166E-05 0.000000 0.643E-08 8.9501
|
|
14 -14.380264 0.816E-07 0.000008 0.132E-05 0.000000 0.523E-08 10.8813
|
|
28 -14.380264 0.522E-07 0.000008 0.880E-06 0.000000 0.328E-08 13.6469
|
|
39 -14.380264 0.501E-07 0.000009 0.825E-06 0.000000 0.316E-08 16.6923
|
|
53 -14.380264 0.426E-07 0.000009 0.709E-06 0.000000 0.266E-08 17.9542
|
|
87 -14.380264 0.310E-07 0.000008 0.515E-06 0.000000 0.196E-08 20.3095
|
|
134 -14.380264 0.328E-07 0.000010 0.547E-06 0.000000 0.205E-08 21.4199
|
|
153 -14.380264 0.308E-07 0.000010 0.517E-06 0.000000 0.192E-08 23.0613
|
|
166 -14.380264 0.289E-07 0.000010 0.485E-06 0.000000 0.180E-08 24.7478
|
|
226 -14.380264 0.240E-07 0.000009 0.397E-06 0.000000 0.153E-08 25.7569
|
|
238 -14.380264 0.235E-07 0.000009 0.389E-06 0.000000 0.150E-08 28.1348
|
|
289 -14.380264 0.214E-07 0.000009 0.352E-06 0.000000 0.137E-08 29.3412
|
|
321 -14.380264 0.200E-07 0.000009 0.327E-06 0.000000 0.128E-08 31.6301
|
|
395 -14.380264 0.178E-07 0.000009 0.288E-06 0.000000 0.116E-08 33.4169
|
|
455 -14.380264 0.164E-07 0.000009 0.265E-06 0.000000 0.107E-08 35.2688
|
|
514 -14.380264 0.155E-07 0.000009 0.251E-06 0.000000 0.102E-08 36.3766
|
|
576 -14.380264 0.188E-07 0.000010 0.329E-06 0.000000 0.114E-08 37.4739
|
|
624 -14.380264 0.239E-07 0.000010 0.434E-06 0.000000 0.137E-08 39.1898
|
|
774 -14.380264 0.199E-07 0.000010 0.359E-06 0.000000 0.115E-08 40.2162
|
|
781 -14.380264 0.197E-07 0.000010 0.356E-06 0.000000 0.114E-08 41.7791
|
|
858 -14.380264 0.182E-07 0.000010 0.327E-06 0.000000 0.106E-08 42.9567
|
|
907 -14.380264 0.176E-07 0.000010 0.317E-06 0.000000 0.103E-08 44.0995
|
|
953 -14.380264 0.193E-07 0.000010 0.333E-06 0.000000 0.117E-08 45.5102
|
|
1075 -14.380264 0.173E-07 0.000010 0.299E-06 0.000000 0.106E-08 46.5303
|
|
1103 -14.380264 0.170E-07 0.000010 0.293E-06 0.000000 0.103E-08 47.9202
|
|
1186 -14.380264 0.160E-07 0.000010 0.275E-06 0.000000 0.978E-09 49.0570
|
|
1245 -14.380264 0.155E-07 0.000010 0.266E-06 0.000000 0.955E-09 50.3074
|
|
1256 -14.380264 0.155E-07 0.000010 0.266E-06 0.000000 0.956E-09 51.9694
|
|
1418 -14.380264 0.143E-07 0.000010 0.243E-06 0.000000 0.882E-09 53.3133
|
|
1542 -14.380264 0.134E-07 0.000010 0.227E-06 0.000000 0.827E-09 55.0257
|
|
1725 -14.380264 0.130E-07 0.000010 0.223E-06 0.000000 0.794E-09 56.2695
|
|
1778 -14.380264 0.126E-07 0.000010 0.217E-06 0.000000 0.775E-09 57.5601
|
|
1871 -14.380264 0.123E-07 0.000010 0.212E-06 0.000000 0.749E-09 58.9914
|
|
1957 -14.380264 0.120E-07 0.000010 0.208E-06 0.000000 0.730E-09 60.0720
|
|
2057 -14.380264 0.115E-07 0.000010 0.200E-06 0.000000 0.702E-09 61.2763
|
|
2161 -14.380264 0.111E-07 0.000010 0.192E-06 0.000000 0.677E-09 62.2764
|
|
2199 -14.380264 0.116E-07 0.000010 0.198E-06 0.000000 0.719E-09 63.3107
|
|
2338 -14.380264 0.111E-07 0.000010 0.188E-06 0.000000 0.688E-09 64.3746
|
|
2449 -14.380264 0.107E-07 0.000010 0.182E-06 0.000000 0.666E-09 65.3898
|
|
2506 -14.380264 0.105E-07 0.000010 0.179E-06 0.000000 0.655E-09 66.4790
|
|
2596 -14.380264 0.102E-07 0.000010 0.173E-06 0.000000 0.638E-09 67.5166
|
|
2692 -14.380264 0.101E-07 0.000010 0.172E-06 0.000000 0.627E-09 69.3846
|
|
2920 -14.380264 0.987E-08 0.000010 0.170E-06 0.000000 0.607E-09 70.7279
|
|
2976 -14.380264 0.971E-08 0.000010 0.167E-06 0.000000 0.597E-09 72.0602
|
|
3100 -14.380264 0.967E-08 0.000010 0.168E-06 0.000000 0.592E-09 73.4836
|
|
3297 -14.380264 0.947E-08 0.000010 0.165E-06 0.000000 0.577E-09 74.7417
|
|
3391 -14.380264 0.929E-08 0.000010 0.162E-06 0.000000 0.567E-09 76.2526
|
|
3590 -14.380264 0.941E-08 0.000010 0.162E-06 0.000000 0.577E-09 77.6114
|
|
3636 -14.380264 0.931E-08 0.000010 0.161E-06 0.000000 0.571E-09 78.8601
|
|
3820 -14.380264 0.895E-08 0.000010 0.154E-06 0.000000 0.550E-09 79.9945
|
|
3951 -14.380264 0.872E-08 0.000010 0.150E-06 0.000000 0.537E-09 81.4279
|
|
4044 -14.380264 0.855E-08 0.000010 0.147E-06 0.000000 0.527E-09 82.4938
|
|
4251 -14.380264 0.821E-08 0.000010 0.141E-06 0.000000 0.507E-09 83.8207
|
|
4365 -14.380264 0.807E-08 0.000010 0.138E-06 0.000000 0.499E-09 84.8687
|
|
4470 -14.380264 0.799E-08 0.000010 0.138E-06 0.000000 0.493E-09 86.2027
|
|
4530 -14.380264 0.791E-08 0.000010 0.136E-06 0.000000 0.489E-09 87.6845
|
|
4773 -14.380264 0.772E-08 0.000010 0.133E-06 0.000000 0.476E-09 88.6907
|
|
4927 -14.380264 0.757E-08 0.000010 0.130E-06 0.000000 0.468E-09 89.9909
|
|
4984 -14.380264 0.753E-08 0.000010 0.130E-06 0.000000 0.465E-09 91.0049
|
|
5092 -14.380264 0.743E-08 0.000010 0.128E-06 0.000000 0.459E-09 92.0122
|
|
5251 -14.380264 0.728E-08 0.000010 0.126E-06 0.000000 0.450E-09 93.1462
|
|
5408 -14.380264 0.732E-08 0.000010 0.126E-06 0.000000 0.454E-09 94.2144
|
|
5525 -14.380264 0.721E-08 0.000010 0.124E-06 0.000000 0.447E-09 95.2648
|
|
5583 -14.380264 0.715E-08 0.000010 0.123E-06 0.000000 0.444E-09 96.4355
|
|
5784 -14.380264 0.714E-08 0.000010 0.122E-06 0.000000 0.445E-09 97.6659
|
|
5942 -14.380264 0.709E-08 0.000010 0.122E-06 0.000000 0.440E-09 99.3204
|
|
6155 -14.380264 0.703E-08 0.000010 0.121E-06 0.000000 0.434E-09 100.3686
|
|
6234 -14.380264 0.698E-08 0.000010 0.120E-06 0.000000 0.431E-09 101.5299
|
|
6359 -14.380264 0.688E-08 0.000010 0.118E-06 0.000000 0.425E-09 102.5517
|
|
6618 -14.380264 0.681E-08 0.000010 0.117E-06 0.000000 0.423E-09 103.5552
|
|
6716 -14.380264 0.673E-08 0.000010 0.115E-06 0.000000 0.418E-09 104.6961
|
|
6935 -14.380264 0.682E-08 0.000010 0.118E-06 0.000000 0.420E-09 105.8022
|
|
7088 -14.380264 0.670E-08 0.000010 0.115E-06 0.000000 0.413E-09 107.7094
|
|
7353 -14.380264 0.685E-08 0.000010 0.117E-06 0.000000 0.425E-09 108.7200
|
|
7500 -14.380264 0.674E-08 0.000010 0.115E-06 0.000000 0.419E-09 109.7228
|
|
7571 -14.380264 0.668E-08 0.000010 0.114E-06 0.000000 0.415E-09 110.8902
|
|
7809 -14.380264 0.653E-08 0.000010 0.111E-06 0.000000 0.406E-09 112.4353
|
|
8037 -14.380264 0.640E-08 0.000010 0.109E-06 0.000000 0.398E-09 113.5911
|
|
8109 -14.380264 0.636E-08 0.000010 0.109E-06 0.000000 0.395E-09 114.6755
|
|
8369 -14.380264 0.631E-08 0.000010 0.108E-06 0.000000 0.391E-09 116.1042
|
|
8593 -14.380264 0.619E-08 0.000010 0.106E-06 0.000000 0.383E-09 117.1052
|
|
8771 -14.380264 0.617E-08 0.000010 0.106E-06 0.000000 0.381E-09 118.1180
|
|
8911 -14.380264 0.614E-08 0.000010 0.106E-06 0.000000 0.379E-09 119.1241
|
|
9060 -14.380264 0.606E-08 0.000010 0.104E-06 0.000000 0.374E-09 120.7715
|
|
9298 -14.380264 0.598E-08 0.000010 0.103E-06 0.000000 0.368E-09 121.9465
|
|
9410 -14.380264 0.592E-08 0.000010 0.102E-06 0.000000 0.364E-09 123.2207
|
|
9616 -14.380264 0.582E-08 0.000010 0.100E-06 0.000000 0.358E-09 124.8002
|
|
9899 -14.380264 0.575E-08 0.000010 0.995E-07 0.000000 0.354E-09 125.8248
|
|
10042 -14.380264 0.570E-08 0.000010 0.984E-07 0.000000 0.350E-09 126.9403
|
|
10190 -14.380264 0.564E-08 0.000010 0.974E-07 0.000000 0.347E-09 127.9589
|
|
10368 -14.380264 0.556E-08 0.000010 0.959E-07 0.000000 0.342E-09 128.9883
|
|
10460 -14.380264 0.557E-08 0.000010 0.959E-07 0.000000 0.344E-09 130.0663
|
|
10667 -14.380264 0.550E-08 0.000010 0.947E-07 0.000000 0.339E-09 131.4717
|
|
10893 -14.380264 0.541E-08 0.000010 0.932E-07 0.000000 0.334E-09 133.1390
|
|
11151 -14.380264 0.543E-08 0.000010 0.933E-07 0.000000 0.335E-09 134.1983
|
|
11353 -14.380264 0.535E-08 0.000010 0.921E-07 0.000000 0.330E-09 135.2196
|
|
11534 -14.380264 0.534E-08 0.000010 0.916E-07 0.000000 0.330E-09 136.2676
|
|
11674 -14.380264 0.533E-08 0.000010 0.916E-07 0.000000 0.329E-09 137.3684
|
|
11877 -14.380264 0.530E-08 0.000010 0.913E-07 0.000000 0.326E-09 139.1110
|
|
12032 -14.380264 0.528E-08 0.000010 0.911E-07 0.000000 0.325E-09 140.2574
|
|
12265 -14.380264 0.526E-08 0.000010 0.910E-07 0.000000 0.323E-09 141.4884
|
|
12429 -14.380264 0.521E-08 0.000010 0.900E-07 0.000000 0.320E-09 143.1863
|
|
12745 -14.380264 0.512E-08 0.000010 0.884E-07 0.000000 0.314E-09 144.2149
|
|
12913 -14.380264 0.507E-08 0.000010 0.876E-07 0.000000 0.311E-09 145.2253
|
|
13088 -14.380264 0.501E-08 0.000010 0.866E-07 0.000000 0.308E-09 146.2557
|
|
13280 -14.380264 0.495E-08 0.000010 0.855E-07 0.000000 0.304E-09 147.2664
|
|
13437 -14.380264 0.491E-08 0.000010 0.847E-07 0.000000 0.302E-09 148.2743
|
|
13619 -14.380264 0.488E-08 0.000010 0.843E-07 0.000000 0.299E-09 149.5254
|
|
13833 -14.380264 0.485E-08 0.000010 0.840E-07 0.000000 0.297E-09 150.5304
|
|
13992 -14.380264 0.481E-08 0.000010 0.832E-07 0.000000 0.295E-09 151.7624
|
|
14194 -14.380264 0.475E-08 0.000010 0.822E-07 0.000000 0.292E-09 153.2926
|
|
14502 -14.380264 0.472E-08 0.000010 0.818E-07 0.000000 0.289E-09 154.3565
|
|
14602 -14.380264 0.473E-08 0.000010 0.818E-07 0.000000 0.290E-09 155.5296
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173633 -14.380264 0.139E-08 0.000010 0.241E-07 0.000000 0.852E-10 910.2146
|
|
173855 -14.380264 0.139E-08 0.000010 0.241E-07 0.000000 0.851E-10 911.2153
|
|
174069 -14.380264 0.139E-08 0.000010 0.241E-07 0.000000 0.851E-10 912.2477
|
|
174299 -14.380264 0.139E-08 0.000010 0.241E-07 0.000000 0.850E-10 913.2576
|
|
174521 -14.380264 0.139E-08 0.000010 0.241E-07 0.000000 0.850E-10 914.2696
|
|
174743 -14.380264 0.139E-08 0.000010 0.241E-07 0.000000 0.850E-10 915.2785
|
|
174963 -14.380264 0.139E-08 0.000010 0.241E-07 0.000000 0.849E-10 916.2913
|
|
175186 -14.380264 0.139E-08 0.000010 0.241E-07 0.000000 0.848E-10 917.3403
|
|
175413 -14.380264 0.139E-08 0.000010 0.240E-07 0.000000 0.848E-10 918.3454
|
|
175635 -14.380264 0.139E-08 0.000010 0.240E-07 0.000000 0.847E-10 919.3589
|
|
175858 -14.380264 0.138E-08 0.000010 0.240E-07 0.000000 0.846E-10 920.3762
|
|
176081 -14.380264 0.138E-08 0.000010 0.240E-07 0.000000 0.846E-10 921.3911
|
|
176304 -14.380264 0.138E-08 0.000010 0.240E-07 0.000000 0.845E-10 922.4061
|
|
176525 -14.380264 0.138E-08 0.000010 0.240E-07 0.000000 0.845E-10 923.4084
|
|
176746 -14.380264 0.138E-08 0.000010 0.239E-07 0.000000 0.844E-10 924.4221
|
|
176966 -14.380264 0.138E-08 0.000010 0.239E-07 0.000000 0.843E-10 925.4222
|
|
177188 -14.380264 0.138E-08 0.000010 0.239E-07 0.000000 0.843E-10 926.4438
|
|
177408 -14.380264 0.138E-08 0.000010 0.239E-07 0.000000 0.842E-10 927.4460
|
|
177629 -14.380264 0.138E-08 0.000010 0.239E-07 0.000000 0.841E-10 928.4539
|
|
177849 -14.380264 0.137E-08 0.000010 0.238E-07 0.000000 0.841E-10 929.4562
|
|
178066 -14.380264 0.137E-08 0.000010 0.238E-07 0.000000 0.840E-10 930.4634
|
|
178290 -14.380264 0.137E-08 0.000010 0.238E-07 0.000000 0.840E-10 931.4844
|
|
178512 -14.380264 0.137E-08 0.000010 0.238E-07 0.000000 0.839E-10 932.4890
|
|
178737 -14.380264 0.137E-08 0.000010 0.238E-07 0.000000 0.839E-10 933.5201
|
|
178961 -14.380264 0.137E-08 0.000010 0.238E-07 0.000000 0.838E-10 934.5434
|
|
179184 -14.380264 0.137E-08 0.000010 0.238E-07 0.000000 0.838E-10 935.5438
|
|
179401 -14.380264 0.137E-08 0.000010 0.238E-07 0.000000 0.837E-10 936.5454
|
|
179624 -14.380264 0.137E-08 0.000010 0.237E-07 0.000000 0.836E-10 937.5535
|
|
179841 -14.380264 0.137E-08 0.000010 0.237E-07 0.000000 0.836E-10 938.5545
|
|
180065 -14.380264 0.137E-08 0.000010 0.237E-07 0.000000 0.835E-10 939.5651
|
|
180289 -14.380264 0.136E-08 0.000010 0.237E-07 0.000000 0.834E-10 940.5837
|
|
180502 -14.380264 0.136E-08 0.000010 0.237E-07 0.000000 0.833E-10 941.5947
|
|
180734 -14.380264 0.136E-08 0.000010 0.236E-07 0.000000 0.833E-10 942.6041
|
|
180956 -14.380264 0.136E-08 0.000010 0.236E-07 0.000000 0.833E-10 943.6051
|
|
181176 -14.380264 0.136E-08 0.000010 0.236E-07 0.000000 0.833E-10 944.6084
|
|
181396 -14.380264 0.136E-08 0.000010 0.236E-07 0.000000 0.832E-10 945.6091
|
|
181611 -14.380264 0.136E-08 0.000010 0.236E-07 0.000000 0.831E-10 946.6120
|
|
181833 -14.380264 0.136E-08 0.000010 0.236E-07 0.000000 0.831E-10 947.6196
|
|
182054 -14.380264 0.136E-08 0.000010 0.236E-07 0.000000 0.830E-10 948.6265
|
|
182272 -14.380264 0.136E-08 0.000010 0.236E-07 0.000000 0.829E-10 949.6270
|
|
182493 -14.380264 0.136E-08 0.000010 0.235E-07 0.000000 0.828E-10 950.6310
|
|
182713 -14.380264 0.135E-08 0.000010 0.235E-07 0.000000 0.828E-10 951.6319
|
|
182933 -14.380264 0.135E-08 0.000010 0.235E-07 0.000000 0.827E-10 952.6452
|
|
183155 -14.380264 0.135E-08 0.000010 0.235E-07 0.000000 0.827E-10 953.6496
|
|
183372 -14.380264 0.135E-08 0.000010 0.235E-07 0.000000 0.826E-10 954.6807
|
|
183603 -14.380264 0.135E-08 0.000010 0.234E-07 0.000000 0.825E-10 955.6828
|
|
183820 -14.380264 0.135E-08 0.000010 0.234E-07 0.000000 0.825E-10 956.6876
|
|
184040 -14.380264 0.135E-08 0.000010 0.234E-07 0.000000 0.824E-10 957.6959
|
|
184263 -14.380264 0.135E-08 0.000010 0.234E-07 0.000000 0.823E-10 958.6966
|
|
184484 -14.380264 0.135E-08 0.000010 0.234E-07 0.000000 0.823E-10 959.7092
|
|
184706 -14.380264 0.134E-08 0.000010 0.233E-07 0.000000 0.822E-10 960.7186
|
|
184928 -14.380264 0.134E-08 0.000010 0.233E-07 0.000000 0.821E-10 961.7363
|
|
185146 -14.380264 0.134E-08 0.000010 0.233E-07 0.000000 0.820E-10 962.7438
|
|
185369 -14.380264 0.134E-08 0.000010 0.233E-07 0.000000 0.820E-10 963.7506
|
|
185592 -14.380264 0.134E-08 0.000010 0.233E-07 0.000000 0.820E-10 964.7620
|
|
185814 -14.380264 0.134E-08 0.000010 0.233E-07 0.000000 0.819E-10 965.7670
|
|
186033 -14.380264 0.134E-08 0.000010 0.233E-07 0.000000 0.819E-10 966.7727
|
|
186244 -14.380264 0.134E-08 0.000010 0.232E-07 0.000000 0.818E-10 967.7859
|
|
186473 -14.380264 0.134E-08 0.000010 0.232E-07 0.000000 0.817E-10 968.7932
|
|
186694 -14.380264 0.134E-08 0.000010 0.232E-07 0.000000 0.817E-10 969.8000
|
|
186917 -14.380264 0.134E-08 0.000010 0.232E-07 0.000000 0.816E-10 970.8132
|
|
187138 -14.380264 0.133E-08 0.000010 0.232E-07 0.000000 0.815E-10 971.8178
|
|
187352 -14.380264 0.133E-08 0.000010 0.231E-07 0.000000 0.815E-10 972.8204
|
|
187577 -14.380264 0.133E-08 0.000010 0.231E-07 0.000000 0.814E-10 973.8209
|
|
187797 -14.380264 0.133E-08 0.000010 0.231E-07 0.000000 0.813E-10 974.8230
|
|
188018 -14.380264 0.133E-08 0.000010 0.231E-07 0.000000 0.812E-10 975.8274
|
|
188230 -14.380264 0.133E-08 0.000010 0.231E-07 0.000000 0.812E-10 976.8626
|
|
188465 -14.380264 0.133E-08 0.000010 0.230E-07 0.000000 0.812E-10 977.8686
|
|
188681 -14.380264 0.133E-08 0.000010 0.230E-07 0.000000 0.811E-10 978.8737
|
|
188898 -14.380264 0.133E-08 0.000010 0.230E-07 0.000000 0.810E-10 979.8819
|
|
189122 -14.380264 0.133E-08 0.000010 0.230E-07 0.000000 0.810E-10 980.8853
|
|
189343 -14.380264 0.133E-08 0.000010 0.230E-07 0.000000 0.811E-10 981.8866
|
|
189563 -14.380264 0.133E-08 0.000010 0.230E-07 0.000000 0.810E-10 982.8972
|
|
189782 -14.380264 0.132E-08 0.000010 0.230E-07 0.000000 0.810E-10 983.9030
|
|
190005 -14.380264 0.132E-08 0.000010 0.230E-07 0.000000 0.809E-10 984.9105
|
|
190223 -14.380264 0.132E-08 0.000010 0.230E-07 0.000000 0.810E-10 985.9126
|
|
190443 -14.380264 0.132E-08 0.000010 0.230E-07 0.000000 0.809E-10 986.9244
|
|
190663 -14.380264 0.132E-08 0.000010 0.229E-07 0.000000 0.809E-10 987.9281
|
|
190881 -14.380264 0.132E-08 0.000010 0.229E-07 0.000000 0.808E-10 988.9357
|
|
191104 -14.380264 0.132E-08 0.000010 0.229E-07 0.000000 0.808E-10 989.9419
|
|
191312 -14.380264 0.132E-08 0.000010 0.229E-07 0.000000 0.807E-10 990.9526
|
|
191548 -14.380264 0.132E-08 0.000010 0.229E-07 0.000000 0.807E-10 991.9548
|
|
191769 -14.380264 0.132E-08 0.000010 0.228E-07 0.000000 0.806E-10 992.9595
|
|
191988 -14.380264 0.132E-08 0.000010 0.228E-07 0.000000 0.805E-10 993.9963
|
|
192209 -14.380264 0.132E-08 0.000010 0.228E-07 0.000000 0.805E-10 995.0352
|
|
192442 -14.380264 0.132E-08 0.000010 0.228E-07 0.000000 0.804E-10 996.0414
|
|
192664 -14.380264 0.131E-08 0.000010 0.228E-07 0.000000 0.804E-10 997.0530
|
|
192884 -14.380264 0.131E-08 0.000010 0.228E-07 0.000000 0.803E-10 998.0584
|
|
193105 -14.380264 0.131E-08 0.000010 0.228E-07 0.000000 0.802E-10 999.0641
|
|
193322 -14.380264 0.131E-08 0.000010 0.227E-07 0.000000 0.802E-10 1000.0652
|
|
193545 -14.380264 0.131E-08 0.000010 0.227E-07 0.000000 0.801E-10 1001.0746
|
|
193766 -14.380264 0.131E-08 0.000010 0.227E-07 0.000000 0.801E-10 1002.0864
|
|
193985 -14.380264 0.131E-08 0.000010 0.227E-07 0.000000 0.800E-10 1003.0922
|
|
194208 -14.380264 0.131E-08 0.000010 0.227E-07 0.000000 0.799E-10 1004.1117
|
|
194428 -14.380264 0.131E-08 0.000010 0.227E-07 0.000000 0.799E-10 1005.1197
|
|
194611 -14.380264 0.00 0.000010 0.00 0.000000 0.00 1005.9460
|
|
========== ======================= ===================== ===================== ===========
|
|
|
|
.. >>>>> [ RES MEM : 4.334682 GB ] [ VIRT MEM : 6.921154 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15019.287609 s ] [ CPU TIME: 409872.308384 s ] <<<<< ..
|
|
|
|
* Number of generators 188201
|
|
* Number of comb teeth 3
|
|
|
|
.. >>>>> [ RES MEM : 4.334682 GB ] [ VIRT MEM : 6.921154 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15019.384463 s ] [ CPU TIME: 409875.014050 s ] <<<<< ..
|
|
|
|
* Number of selectors 188201
|
|
* pt2_n_tasks_max 12
|
|
* Number of tasks 188360
|
|
* Number of fragmented tasks 39
|
|
* Number of threads for PT2 28
|
|
* Memory (Gb) 0.5842495980486274
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -14.380264 0.185E-06 0.000007 0.157E-05 0.000000 0.215E-07 6.3083
|
|
6 -14.380264 0.136E-06 0.000009 0.183E-05 0.000000 0.115E-07 7.9548
|
|
15 -14.380264 0.836E-07 0.000008 0.121E-05 0.000000 0.661E-08 10.0430
|
|
21 -14.380264 0.731E-07 0.000009 0.123E-05 0.000000 0.480E-08 11.6516
|
|
28 -14.380264 0.693E-07 0.000009 0.119E-05 0.000000 0.435E-08 15.1538
|
|
50 -14.380264 0.555E-07 0.000009 0.912E-06 0.000000 0.368E-08 17.2011
|
|
92 -14.380264 0.418E-07 0.000009 0.654E-06 0.000000 0.294E-08 18.6291
|
|
104 -14.380264 0.379E-07 0.000009 0.589E-06 0.000000 0.273E-08 19.9511
|
|
162 -14.380264 0.317E-07 0.000009 0.504E-06 0.000000 0.219E-08 21.9612
|
|
192 -14.380264 0.293E-07 0.000009 0.461E-06 0.000000 0.206E-08 22.9838
|
|
216 -14.380264 0.281E-07 0.000009 0.436E-06 0.000000 0.201E-08 25.3866
|
|
268 -14.380264 0.243E-07 0.000009 0.376E-06 0.000000 0.174E-08 26.3915
|
|
306 -14.380264 0.234E-07 0.000009 0.368E-06 0.000000 0.165E-08 27.5872
|
|
327 -14.380264 0.227E-07 0.000009 0.356E-06 0.000000 0.159E-08 28.7133
|
|
334 -14.380264 0.253E-07 0.000010 0.408E-06 0.000000 0.170E-08 29.9510
|
|
417 -14.380264 0.219E-07 0.000009 0.351E-06 0.000000 0.149E-08 32.1785
|
|
475 -14.380264 0.200E-07 0.000009 0.318E-06 0.000000 0.137E-08 33.2452
|
|
507 -14.380264 0.191E-07 0.000009 0.304E-06 0.000000 0.131E-08 34.7746
|
|
544 -14.380264 0.182E-07 0.000009 0.292E-06 0.000000 0.125E-08 35.8517
|
|
545 -14.380264 0.182E-07 0.000009 0.292E-06 0.000000 0.124E-08 37.1605
|
|
605 -14.380264 0.174E-07 0.000009 0.279E-06 0.000000 0.119E-08 38.3809
|
|
661 -14.380264 0.167E-07 0.000009 0.271E-06 0.000000 0.113E-08 39.6549
|
|
789 -14.380264 0.213E-07 0.000010 0.379E-06 0.000000 0.129E-08 41.0089
|
|
840 -14.380264 0.202E-07 0.000010 0.359E-06 0.000000 0.123E-08 42.3568
|
|
901 -14.380264 0.191E-07 0.000010 0.338E-06 0.000000 0.117E-08 43.6104
|
|
945 -14.380264 0.245E-07 0.000010 0.441E-06 0.000000 0.143E-08 44.7827
|
|
1024 -14.380264 0.231E-07 0.000010 0.418E-06 0.000000 0.135E-08 46.4646
|
|
1109 -14.380264 0.216E-07 0.000010 0.389E-06 0.000000 0.127E-08 47.4904
|
|
1186 -14.380264 0.206E-07 0.000010 0.370E-06 0.000000 0.121E-08 48.5495
|
|
1241 -14.380264 0.199E-07 0.000010 0.357E-06 0.000000 0.117E-08 49.5761
|
|
1274 -14.380264 0.194E-07 0.000010 0.348E-06 0.000000 0.115E-08 50.9419
|
|
1430 -14.380264 0.177E-07 0.000010 0.317E-06 0.000000 0.105E-08 51.9665
|
|
1483 -14.380264 0.174E-07 0.000010 0.312E-06 0.000000 0.103E-08 53.2544
|
|
1558 -14.380264 0.170E-07 0.000010 0.303E-06 0.000000 0.102E-08 54.5331
|
|
1682 -14.380264 0.163E-07 0.000010 0.291E-06 0.000000 0.977E-09 56.1069
|
|
1753 -14.380264 0.157E-07 0.000010 0.281E-06 0.000000 0.945E-09 57.1081
|
|
1832 -14.380264 0.153E-07 0.000010 0.273E-06 0.000000 0.919E-09 58.3007
|
|
1928 -14.380264 0.159E-07 0.000010 0.287E-06 0.000000 0.941E-09 59.4472
|
|
2062 -14.380264 0.152E-07 0.000010 0.273E-06 0.000000 0.900E-09 60.5935
|
|
2158 -14.380264 0.148E-07 0.000010 0.266E-06 0.000000 0.879E-09 61.5947
|
|
2228 -14.380264 0.144E-07 0.000010 0.259E-06 0.000000 0.859E-09 62.8305
|
|
2338 -14.380264 0.148E-07 0.000010 0.268E-06 0.000000 0.873E-09 64.6216
|
|
2471 -14.380264 0.143E-07 0.000010 0.257E-06 0.000000 0.847E-09 65.7288
|
|
2592 -14.380264 0.137E-07 0.000010 0.247E-06 0.000000 0.815E-09 67.0063
|
|
2668 -14.380264 0.134E-07 0.000010 0.240E-06 0.000000 0.799E-09 68.4762
|
|
2869 -14.380264 0.134E-07 0.000010 0.241E-06 0.000000 0.791E-09 70.1102
|
|
3030 -14.380264 0.130E-07 0.000010 0.233E-06 0.000000 0.776E-09 71.1861
|
|
3103 -14.380264 0.128E-07 0.000010 0.228E-06 0.000000 0.761E-09 72.2752
|
|
3199 -14.380264 0.125E-07 0.000010 0.223E-06 0.000000 0.745E-09 73.7223
|
|
3348 -14.380264 0.120E-07 0.000010 0.214E-06 0.000000 0.719E-09 75.2156
|
|
3534 -14.380264 0.116E-07 0.000010 0.206E-06 0.000000 0.703E-09 76.3774
|
|
3662 -14.380264 0.114E-07 0.000010 0.201E-06 0.000000 0.687E-09 77.3778
|
|
3673 -14.380264 0.114E-07 0.000010 0.201E-06 0.000000 0.686E-09 78.5544
|
|
3823 -14.380264 0.110E-07 0.000010 0.194E-06 0.000000 0.666E-09 79.7649
|
|
3978 -14.380264 0.106E-07 0.000010 0.188E-06 0.000000 0.647E-09 81.4932
|
|
4187 -14.380264 0.102E-07 0.000010 0.180E-06 0.000000 0.622E-09 83.1783
|
|
4370 -14.380264 0.996E-08 0.000010 0.175E-06 0.000000 0.606E-09 84.2107
|
|
4474 -14.380264 0.981E-08 0.000010 0.173E-06 0.000000 0.598E-09 85.3403
|
|
4618 -14.380264 0.972E-08 0.000010 0.171E-06 0.000000 0.591E-09 86.3553
|
|
4702 -14.380264 0.958E-08 0.000010 0.169E-06 0.000000 0.583E-09 87.3591
|
|
4869 -14.380264 0.983E-08 0.000010 0.174E-06 0.000000 0.593E-09 88.4017
|
|
4973 -14.380264 0.102E-07 0.000010 0.177E-06 0.000000 0.622E-09 89.4280
|
|
5080 -14.380264 0.102E-07 0.000010 0.177E-06 0.000000 0.625E-09 90.6248
|
|
5200 -14.380264 0.100E-07 0.000010 0.174E-06 0.000000 0.614E-09 91.6522
|
|
5366 -14.380264 0.978E-08 0.000010 0.170E-06 0.000000 0.600E-09 92.6727
|
|
5492 -14.380264 0.963E-08 0.000010 0.167E-06 0.000000 0.591E-09 93.7381
|
|
5619 -14.380264 0.954E-08 0.000010 0.166E-06 0.000000 0.584E-09 95.0034
|
|
5773 -14.380264 0.936E-08 0.000010 0.163E-06 0.000000 0.574E-09 96.1986
|
|
5934 -14.380264 0.102E-07 0.000010 0.177E-06 0.000000 0.625E-09 97.3857
|
|
6004 -14.380264 0.101E-07 0.000010 0.176E-06 0.000000 0.620E-09 98.4649
|
|
6221 -14.380264 0.105E-07 0.000011 0.184E-06 0.000000 0.635E-09 99.4653
|
|
6361 -14.380264 0.103E-07 0.000011 0.180E-06 0.000000 0.623E-09 100.4712
|
|
6459 -14.380264 0.102E-07 0.000011 0.178E-06 0.000000 0.615E-09 101.5025
|
|
6629 -14.380264 0.996E-08 0.000011 0.174E-06 0.000000 0.603E-09 102.5672
|
|
6699 -14.380264 0.987E-08 0.000010 0.172E-06 0.000000 0.598E-09 103.8226
|
|
6909 -14.380264 0.992E-08 0.000011 0.171E-06 0.000000 0.607E-09 104.8249
|
|
7067 -14.380264 0.974E-08 0.000010 0.168E-06 0.000000 0.597E-09 105.9371
|
|
7232 -14.380264 0.956E-08 0.000010 0.165E-06 0.000000 0.585E-09 106.9411
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|
|
169421 -14.380264 0.172E-08 0.000010 0.295E-07 0.000000 0.107E-09 862.8669
|
|
169643 -14.380264 0.171E-08 0.000010 0.295E-07 0.000000 0.107E-09 863.9001
|
|
169881 -14.380264 0.171E-08 0.000010 0.294E-07 0.000000 0.107E-09 864.9059
|
|
170108 -14.380264 0.171E-08 0.000010 0.294E-07 0.000000 0.107E-09 865.9200
|
|
170332 -14.380264 0.171E-08 0.000010 0.294E-07 0.000000 0.107E-09 866.9636
|
|
170575 -14.380264 0.171E-08 0.000010 0.294E-07 0.000000 0.107E-09 867.9648
|
|
170802 -14.380264 0.171E-08 0.000010 0.294E-07 0.000000 0.106E-09 868.9764
|
|
171027 -14.380264 0.171E-08 0.000010 0.294E-07 0.000000 0.107E-09 869.9953
|
|
171254 -14.380264 0.171E-08 0.000010 0.294E-07 0.000000 0.107E-09 871.0009
|
|
171480 -14.380264 0.171E-08 0.000010 0.294E-07 0.000000 0.106E-09 872.0010
|
|
171711 -14.380264 0.171E-08 0.000010 0.293E-07 0.000000 0.106E-09 873.0025
|
|
171935 -14.380264 0.171E-08 0.000010 0.293E-07 0.000000 0.106E-09 874.0175
|
|
172163 -14.380264 0.170E-08 0.000010 0.293E-07 0.000000 0.106E-09 875.0183
|
|
172389 -14.380264 0.171E-08 0.000010 0.293E-07 0.000000 0.106E-09 876.0216
|
|
172619 -14.380264 0.170E-08 0.000010 0.292E-07 0.000000 0.106E-09 877.0336
|
|
172846 -14.380264 0.170E-08 0.000010 0.292E-07 0.000000 0.106E-09 878.0342
|
|
173072 -14.380264 0.170E-08 0.000010 0.292E-07 0.000000 0.106E-09 879.0424
|
|
173298 -14.380264 0.170E-08 0.000010 0.292E-07 0.000000 0.106E-09 880.0620
|
|
173531 -14.380264 0.170E-08 0.000010 0.291E-07 0.000000 0.106E-09 881.0622
|
|
173744 -14.380264 0.170E-08 0.000010 0.291E-07 0.000000 0.106E-09 882.0991
|
|
173991 -14.380264 0.169E-08 0.000010 0.291E-07 0.000000 0.106E-09 883.1096
|
|
174219 -14.380264 0.169E-08 0.000010 0.290E-07 0.000000 0.106E-09 884.1187
|
|
174444 -14.380264 0.169E-08 0.000010 0.290E-07 0.000000 0.105E-09 885.1191
|
|
174671 -14.380264 0.169E-08 0.000010 0.290E-07 0.000000 0.105E-09 886.1204
|
|
174897 -14.380264 0.169E-08 0.000010 0.290E-07 0.000000 0.105E-09 887.1214
|
|
175116 -14.380264 0.169E-08 0.000010 0.289E-07 0.000000 0.105E-09 888.1246
|
|
175347 -14.380264 0.168E-08 0.000010 0.289E-07 0.000000 0.105E-09 889.1254
|
|
175578 -14.380264 0.168E-08 0.000010 0.289E-07 0.000000 0.105E-09 890.1350
|
|
175802 -14.380264 0.168E-08 0.000010 0.288E-07 0.000000 0.105E-09 891.1362
|
|
176032 -14.380264 0.168E-08 0.000010 0.288E-07 0.000000 0.105E-09 892.1549
|
|
176262 -14.380264 0.168E-08 0.000010 0.289E-07 0.000000 0.105E-09 893.1630
|
|
176485 -14.380264 0.168E-08 0.000010 0.288E-07 0.000000 0.105E-09 894.2193
|
|
176730 -14.380264 0.168E-08 0.000010 0.289E-07 0.000000 0.105E-09 895.2221
|
|
176954 -14.380264 0.168E-08 0.000010 0.288E-07 0.000000 0.105E-09 896.2227
|
|
177172 -14.380264 0.168E-08 0.000010 0.288E-07 0.000000 0.104E-09 897.2570
|
|
177414 -14.380264 0.168E-08 0.000010 0.288E-07 0.000000 0.104E-09 898.2644
|
|
177641 -14.380264 0.167E-08 0.000010 0.287E-07 0.000000 0.104E-09 899.2948
|
|
177872 -14.380264 0.167E-08 0.000010 0.287E-07 0.000000 0.104E-09 900.3074
|
|
178106 -14.380264 0.167E-08 0.000010 0.287E-07 0.000000 0.104E-09 901.3132
|
|
178330 -14.380264 0.167E-08 0.000010 0.287E-07 0.000000 0.104E-09 902.3135
|
|
178557 -14.380264 0.167E-08 0.000010 0.287E-07 0.000000 0.104E-09 903.3469
|
|
178786 -14.380264 0.167E-08 0.000010 0.287E-07 0.000000 0.104E-09 904.3469
|
|
179011 -14.380264 0.167E-08 0.000010 0.286E-07 0.000000 0.104E-09 905.3579
|
|
179249 -14.380264 0.167E-08 0.000010 0.286E-07 0.000000 0.104E-09 906.3709
|
|
179478 -14.380264 0.167E-08 0.000010 0.286E-07 0.000000 0.104E-09 907.3771
|
|
179698 -14.380264 0.167E-08 0.000010 0.286E-07 0.000000 0.104E-09 908.3779
|
|
179927 -14.380264 0.166E-08 0.000010 0.286E-07 0.000000 0.104E-09 909.3914
|
|
180156 -14.380264 0.166E-08 0.000010 0.286E-07 0.000000 0.104E-09 910.4009
|
|
180377 -14.380264 0.166E-08 0.000010 0.285E-07 0.000000 0.103E-09 911.4138
|
|
180604 -14.380264 0.166E-08 0.000010 0.285E-07 0.000000 0.103E-09 912.4233
|
|
180837 -14.380264 0.166E-08 0.000010 0.285E-07 0.000000 0.103E-09 913.4278
|
|
181062 -14.380264 0.166E-08 0.000010 0.284E-07 0.000000 0.103E-09 914.4331
|
|
181291 -14.380264 0.165E-08 0.000010 0.284E-07 0.000000 0.103E-09 915.4362
|
|
181522 -14.380264 0.165E-08 0.000010 0.284E-07 0.000000 0.103E-09 916.4382
|
|
181748 -14.380264 0.165E-08 0.000010 0.284E-07 0.000000 0.103E-09 917.4416
|
|
181972 -14.380264 0.165E-08 0.000010 0.283E-07 0.000000 0.103E-09 918.4430
|
|
182201 -14.380264 0.165E-08 0.000010 0.283E-07 0.000000 0.103E-09 919.4464
|
|
182417 -14.380264 0.165E-08 0.000010 0.283E-07 0.000000 0.103E-09 920.4593
|
|
182652 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.103E-09 921.5218
|
|
182891 -14.380264 0.165E-08 0.000010 0.282E-07 0.000000 0.103E-09 922.5256
|
|
183117 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.102E-09 923.5449
|
|
183353 -14.380264 0.165E-08 0.000010 0.283E-07 0.000000 0.103E-09 924.5515
|
|
183576 -14.380264 0.165E-08 0.000010 0.283E-07 0.000000 0.103E-09 925.5712
|
|
183805 -14.380264 0.164E-08 0.000010 0.283E-07 0.000000 0.102E-09 926.6013
|
|
184047 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.102E-09 927.6026
|
|
184262 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.102E-09 928.6048
|
|
184496 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.102E-09 929.6071
|
|
184722 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.102E-09 930.6561
|
|
184948 -14.380264 0.164E-08 0.000010 0.282E-07 0.000000 0.102E-09 931.6644
|
|
185189 -14.380264 0.164E-08 0.000010 0.281E-07 0.000000 0.102E-09 932.6764
|
|
185418 -14.380264 0.164E-08 0.000010 0.281E-07 0.000000 0.102E-09 933.6906
|
|
185644 -14.380264 0.164E-08 0.000010 0.281E-07 0.000000 0.102E-09 934.7013
|
|
185872 -14.380264 0.163E-08 0.000010 0.281E-07 0.000000 0.102E-09 935.7035
|
|
186102 -14.380264 0.164E-08 0.000010 0.281E-07 0.000000 0.102E-09 936.7090
|
|
186312 -14.380264 0.163E-08 0.000010 0.281E-07 0.000000 0.102E-09 937.7091
|
|
186558 -14.380264 0.163E-08 0.000010 0.280E-07 0.000000 0.102E-09 938.7264
|
|
186785 -14.380264 0.163E-08 0.000010 0.280E-07 0.000000 0.102E-09 939.7380
|
|
187017 -14.380264 0.163E-08 0.000010 0.280E-07 0.000000 0.102E-09 940.7390
|
|
187240 -14.380264 0.163E-08 0.000010 0.280E-07 0.000000 0.102E-09 941.7402
|
|
187472 -14.380264 0.163E-08 0.000010 0.280E-07 0.000000 0.102E-09 942.7768
|
|
187701 -14.380264 0.163E-08 0.000010 0.279E-07 0.000000 0.101E-09 943.7782
|
|
187917 -14.380264 0.163E-08 0.000010 0.279E-07 0.000000 0.101E-09 944.7856
|
|
187961 -14.380264 0.00 0.000010 0.00 0.000000 0.00 944.9385
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
3.561295221169092E-008 -6.459809848343439E-011 2.114902584901746E-010
|
|
8.063440971334435E-013 -5.910433191159802E-009 8.597582228377011E-011
|
|
-1.025411484765721E-009 4.205638030043876E-011 -4.672170944408743E-012
|
|
1.380661177626345E-011
|
|
-6.459809848343439E-011 4.035657999787881E-008 2.634489690409290E-010
|
|
-3.098469717928217E-013 -1.511640274230495E-010 -7.997287975481253E-009
|
|
3.507001814545557E-010 -2.311290032152427E-012 2.739050246358038E-010
|
|
-7.851617746054659E-012
|
|
2.114902584901746E-010 2.634489690409290E-010 3.633008495641902E-008
|
|
9.494135026253934E-014 9.165360725106560E-010 -4.778435655521862E-010
|
|
-5.874254899282552E-009 5.880031923172940E-012 1.600740078912714E-011
|
|
-5.584291893928053E-012
|
|
8.063440971334435E-013 -3.098469717928217E-013 9.494135026253934E-014
|
|
2.348346639568824E-008 -6.951341852498159E-010 -3.311316694659191E-015
|
|
-4.989395101814328E-010 7.222555235460883E-013 -2.270886966003053E-011
|
|
6.644076981115073E-012
|
|
-5.910433191159802E-009 -1.511640274230495E-010 9.165360725106560E-010
|
|
-6.951341852498159E-010 1.692508493315118E-008 7.913224006775643E-012
|
|
6.105716208814669E-011 5.776759264883599E-013 5.978740753372586E-012
|
|
-9.796728044551732E-013
|
|
8.597582228377011E-011 -7.997287975481253E-009 -4.778435655521862E-010
|
|
-3.311316694659191E-015 7.913224006775643E-012 1.753810096555418E-008
|
|
-3.120247179658435E-012 -1.067210570722978E-010 -1.817466873796713E-010
|
|
-2.490779228659075E-009
|
|
-1.025411484765721E-009 3.507001814545557E-010 -5.874254899282552E-009
|
|
-4.989395101814328E-010 6.105716208814669E-011 -3.120247179658435E-012
|
|
1.717635201666088E-008 -4.101500924556762E-012 1.517922950434512E-011
|
|
-1.956990749571628E-012
|
|
4.205638030043876E-011 -2.311290032152427E-012 5.880031923172940E-012
|
|
7.222555235460883E-013 5.776759264883599E-013 -1.067210570722978E-010
|
|
-4.101500924556762E-012 4.942953119193967E-008 2.330120897025583E-010
|
|
-1.322520502309861E-010
|
|
-4.672170944408743E-012 2.739050246358038E-010 1.600740078912714E-011
|
|
-2.270886966003053E-011 5.978740753372586E-012 -1.817466873796713E-010
|
|
1.517922950434512E-011 2.330120897025583E-010 4.486415668026653E-008
|
|
3.564615673579377E-010
|
|
1.380661177626345E-011 -7.851617746054659E-012 -5.584291893928053E-012
|
|
6.644076981115073E-012 -9.796728044551732E-013 -2.490779228659075E-009
|
|
-1.956990749571628E-012 -1.322520502309861E-010 3.564615673579377E-010
|
|
4.803351743073461E-008
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 4.390839 GB ] [ VIRT MEM : 6.985996 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15965.254478 s ] [ CPU TIME: 436130.827230 s ] <<<<< ..
|
|
|
|
* Number of generators 480387
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.009552 1.009637 1.013863 1.014053
|
|
1.000369 1.000000 1.000368 1.007267 1.017871
|
|
1.017330
|
|
|
|
.. >>>>> [ RES MEM : 4.394413 GB ] [ VIRT MEM : 6.982090 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 15965.291213 s ] [ CPU TIME: 436131.836079 s ] <<<<< ..
|
|
|
|
* Number of selectors 480387
|
|
* pt2_n_tasks_max 12
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.009552 1.009637 1.013863 1.014053
|
|
1.000369 1.000000 1.000368 1.007267 1.017871
|
|
1.017330
|
|
|
|
Summary at N_det = 573277
|
|
-----------------------------------
|
|
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
State 1 State 2 State 3 State 4 State 5 State 6 State 7 State 8 State 9 State 10
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
# E -14.55180587 -14.55180578 -14.55180580 -14.41463163 -14.38237896 -14.38237880 -14.38237865 -14.38026350 -14.38026352 -14.38026345
|
|
# Excit. (au) 0.00000000 0.00000009 0.00000007 0.13717424 0.16942691 0.16942707 0.16942722 0.17154237 0.17154235 0.17154241
|
|
# Excit. (eV) 0.00000000 0.00000236 0.00000186 3.73270261 4.61034284 4.61034721 4.61035118 4.66790758 4.66790703 4.66790867
|
|
# PT2 -0.00000052 0.00000000 -0.00000058 0.00000000 -0.00000053 0.00000000 -0.00000035 0.00000000 -0.00000025 0.00000000 -0.00000026 0.00000000 -0.00000025 0.00000000 -0.00000070 0.00000000 -0.00000065 0.00000000 -0.00000068 0.00000000
|
|
# rPT2 -0.00000052 0.00000000 -0.00000058 0.00000000 -0.00000053 0.00000000 -0.00000035 0.00000000 -0.00000025 0.00000000 -0.00000026 0.00000000 -0.00000025 0.00000000 -0.00000070 0.00000000 -0.00000065 0.00000000 -0.00000068 0.00000000
|
|
#
|
|
# E+PT2 -14.55180639 0.00000000 -14.55180636 0.00000000 -14.55180633 0.00000000 -14.41463198 0.00000000 -14.38237921 0.00000000 -14.38237906 0.00000000 -14.38237891 0.00000000 -14.38026420 0.00000000 -14.38026416 0.00000000 -14.38026414 0.00000000
|
|
# E+rPT2 -14.55180639 0.00000000 -14.55180636 0.00000000 -14.55180633 0.00000000 -14.41463198 0.00000000 -14.38237921 0.00000000 -14.38237906 0.00000000 -14.38237891 0.00000000 -14.38026420 0.00000000 -14.38026416 0.00000000 -14.38026414 0.00000000
|
|
# Excit. (au) 0.00000000 0.00000000 0.00000003 0.00000000 0.00000006 0.00000000 0.13717441 0.00000000 0.16942718 0.00000000 0.16942734 0.00000000 0.16942749 0.00000000 0.17154220 0.00000000 0.17154223 0.00000000 0.17154226 0.00000000
|
|
# Excit. (eV) 0.00000000 0.00000000 0.00000087 0.00000000 0.00000163 0.00000000 3.73270726 0.00000000 4.61035027 0.00000000 4.61035443 0.00000000 4.61035854 0.00000000 4.66790271 0.00000000 4.66790369 0.00000000 4.66790439 0.00000000
|
|
# ============ ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= ============================= =============================
|
|
|
|
N_det = 573277
|
|
N_states = 10
|
|
N_sop = 169048
|
|
|
|
* State 1
|
|
< S^2 > = 1.99999988421055
|
|
E = -14.5518058690807
|
|
Variance = 8.250325532081708E-006 +/- 0.000000000000000E+000
|
|
PT norm = 1.887139428121063E-004 +/- 0.000000000000000E+000
|
|
PT2 = -5.243604649374234E-007 +/- 0.000000000000000E+000
|
|
rPT2 = -5.243604462633999E-007 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.5518063934412 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.5518063934412 +/- 0.000000000000000E+000
|
|
|
|
* State 2
|
|
< S^2 > = 1.99999937299305
|
|
E = -14.5518057823978
|
|
Variance = 8.940969612226954E-006 +/- 0.000000000000000E+000
|
|
PT norm = 2.008894720931856E-004 +/- 0.000000000000000E+000
|
|
PT2 = -5.789431207769979E-007 +/- 0.000000000000000E+000
|
|
rPT2 = -5.789430974128345E-007 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.5518063613410 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.5518063613409 +/- 0.000000000000000E+000
|
|
|
|
* State 3
|
|
< S^2 > = 2.00000021653886
|
|
E = -14.5518058006664
|
|
Variance = 8.365498178877996E-006 +/- 0.000000000000000E+000
|
|
PT norm = 1.906045250155909E-004 +/- 0.000000000000000E+000
|
|
PT2 = -5.328212404620558E-007 +/- 0.000000000000000E+000
|
|
rPT2 = -5.328212211046156E-007 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.5518063334877 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.5518063334876 +/- 0.000000000000000E+000
|
|
|
|
* State 4
|
|
< S^2 > = 1.99999927720303
|
|
E = -14.4146316306080
|
|
Variance = 5.612952484657652E-006 +/- 0.000000000000000E+000
|
|
PT norm = 1.532431610078839E-004 +/- 0.000000000000000E+000
|
|
PT2 = -3.535268612298026E-007 +/- 0.000000000000000E+000
|
|
rPT2 = -3.535268529277666E-007 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.4146319841348 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.4146319841348 +/- 0.000000000000000E+000
|
|
|
|
* State 5
|
|
< S^2 > = 1.99999974270823
|
|
E = -14.3823789595685
|
|
Variance = 3.959794734207558E-006 +/- 0.000000000000000E+000
|
|
PT norm = 1.300964447367843E-004 +/- 0.000000000000000E+000
|
|
PT2 = -2.510667282962231E-007 +/- 0.000000000000000E+000
|
|
rPT2 = -2.510667240468975E-007 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3823792106353 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3823792106352 +/- 0.000000000000000E+000
|
|
|
|
* State 6
|
|
< S^2 > = 1.99999979440238
|
|
E = -14.3823787989006
|
|
Variance = 4.070046335385226E-006 +/- 0.000000000000000E+000
|
|
PT norm = 1.324314953685647E-004 +/- 0.000000000000000E+000
|
|
PT2 = -2.590810030955737E-007 +/- 0.000000000000000E+000
|
|
rPT2 = -2.590809985517850E-007 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3823790579816 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3823790579816 +/- 0.000000000000000E+000
|
|
|
|
* State 7
|
|
< S^2 > = 2.00000071771889
|
|
E = -14.3823786530234
|
|
Variance = 3.997344675832087E-006 +/- 0.000000000000000E+000
|
|
PT norm = 1.310585823845996E-004 +/- 0.000000000000000E+000
|
|
PT2 = -2.539117963662463E-007 +/- 0.000000000000000E+000
|
|
rPT2 = -2.539117920049679E-007 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3823789069352 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3823789069352 +/- 0.000000000000000E+000
|
|
|
|
* State 8
|
|
< S^2 > = 1.99999918548263
|
|
E = -14.3802634952077
|
|
Variance = 1.073190417250748E-005 +/- 0.000000000000000E+000
|
|
PT norm = 2.223275313404520E-004 +/- 0.000000000000000E+000
|
|
PT2 = -7.030576714694980E-007 +/- 0.000000000000000E+000
|
|
rPT2 = -7.030576367176887E-007 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3802641982653 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3802641982653 +/- 0.000000000000000E+000
|
|
|
|
* State 9
|
|
< S^2 > = 2.00000030763701
|
|
E = -14.3802635151063
|
|
Variance = 9.940051005013174E-006 +/- 0.000000000000000E+000
|
|
PT norm = 2.118116065759063E-004 +/- 0.000000000000000E+000
|
|
PT2 = -6.471901548010806E-007 +/- 0.000000000000000E+000
|
|
rPT2 = -6.471901257654414E-007 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3802641622965 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3802641622965 +/- 0.000000000000000E+000
|
|
|
|
* State 10
|
|
< S^2 > = 2.00000066967554
|
|
E = -14.3802634549271
|
|
Variance = 1.039278682577659E-005 +/- 0.000000000000000E+000
|
|
PT norm = 2.191655023737418E-004 +/- 0.000000000000000E+000
|
|
PT2 = -6.818573289879559E-007 +/- 0.000000000000000E+000
|
|
rPT2 = -6.818572962359516E-007 +/- 0.000000000000000E+000
|
|
E+PT2 = -14.3802641367844 +/- 0.000000000000000E+000
|
|
E+rPT2 = -14.3802641367844 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Variational Energy difference (au | eV)
|
|
Delta E = 8.668287598823099E-008 2.358762120525066E-006
|
|
Delta E = 6.841429822657119E-008 1.861648604979963E-006
|
|
Delta E = 0.137174238472758 3.73270261205159
|
|
Delta E = 0.169426909512195 4.61034283644734
|
|
Delta E = 0.169427070180086 4.61034720844506
|
|
Delta E = 0.169427216057326 4.61035117796847
|
|
Delta E = 0.171542373873068 4.66790757625161
|
|
Delta E = 0.171542353974386 4.66790703478068
|
|
Delta E = 0.171542414153619 4.66790867234164
|
|
-----
|
|
Variational + perturbative Energy difference (au | eV)
|
|
Delta E = 3.210021959354492E-008 8.734918076330375E-007
|
|
Delta E = 5.995352214682725E-008 1.631419071180760E-006
|
|
Delta E = 0.137174409306361 3.73270726067252
|
|
Delta E = 0.169427182805931 4.61035027315159
|
|
Delta E = 0.169427335459548 4.61035442706970
|
|
Delta E = 0.169427486505994 4.61035853725445
|
|
Delta E = 0.171542195175861 4.66790271365103
|
|
Delta E = 0.171542231144696 4.66790369241326
|
|
Delta E = 0.171542256656754 4.66790438663199
|
|
-----
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
|
Delta E = 3.210022519414000E-008 8.734919600330517E-007
|
|
Delta E = 5.995352374069910E-008 1.631419114552239E-006
|
|
Delta E = 0.137174409306352 3.73270726067226
|
|
Delta E = 0.169427182805918 4.61035027315122
|
|
Delta E = 0.169427335459534 4.61035442706934
|
|
Delta E = 0.169427486505980 4.61035853725409
|
|
Delta E = 0.171542195175878 4.66790271365149
|
|
Delta E = 0.171542231144707 4.66790369241357
|
|
Delta E = 0.171542256656769 4.66790438663240
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3757856478465
|
|
Vee = 4.31354738830004
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5104323904657
|
|
|
|
State 2
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3757858790526
|
|
Vee = 4.31354800787109
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5104320887837
|
|
|
|
State 3
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -33.3757871981879
|
|
Vee = 4.31354885438341
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.5104325431381
|
|
|
|
State 4
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.5303183759666
|
|
Vee = 3.74034819884951
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3753385465091
|
|
|
|
State 5
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3732519816560
|
|
Vee = 3.65167197554116
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3392010465463
|
|
|
|
State 6
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3732519734888
|
|
Vee = 3.65167200573295
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3392011688552
|
|
|
|
State 7
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.3732563510296
|
|
Vee = 3.65167171703037
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3392059809759
|
|
|
|
State 8
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9380584790890
|
|
Vee = 4.21906768355317
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3387273003282
|
|
|
|
State 9
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9380552826010
|
|
Vee = 4.21906686821929
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3387248992754
|
|
|
|
State 10
|
|
---------
|
|
|
|
Vnn = 0.000000000000000E+000
|
|
Ven = -32.9380644726166
|
|
Vee = 4.21907222879218
|
|
Vecp = 0.000000000000000E+000
|
|
T = 14.3387287888974
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0000 -14.55180635
|
|
-0.0000 -14.55180633
|
|
-0.0001 -14.55180643
|
|
-0.0003 -14.55180668
|
|
-0.0000 -14.55102561
|
|
-0.0000 -14.55007299
|
|
-0.0455 -14.55044718
|
|
=========== ===================
|
|
|
|
State 2
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.55180632 0.00000004 0.00000098
|
|
-0.0000 -14.55180629 0.00000003 0.00000095
|
|
-0.0001 -14.55180634 0.00000009 0.00000235
|
|
-0.0003 -14.55180676 -0.00000008 -0.00000220
|
|
-0.0040 -14.55181111 -0.00078549 -0.02137441
|
|
-0.0066 -14.55180900 -0.00173602 -0.04723949
|
|
-0.0482 -14.55160253 -0.00115535 -0.03143870
|
|
=========== =================== =================== ===================
|
|
|
|
State 3
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.55180629 0.00000006 0.00000174
|
|
-0.0000 -14.55180627 0.00000005 0.00000146
|
|
-0.0001 -14.55180633 0.00000009 0.00000258
|
|
-0.0003 -14.55180678 -0.00000009 -0.00000255
|
|
-0.0035 -14.55182525 -0.00079963 -0.02175917
|
|
-0.0066 -14.55176765 -0.00169466 -0.04611419
|
|
-0.0482 -14.55152932 -0.00108214 -0.02944648
|
|
=========== =================== =================== ===================
|
|
|
|
State 4
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.41463196 0.13717439 3.73270683
|
|
-0.0000 -14.41463194 0.13717439 3.73270668
|
|
-0.0001 -14.41463208 0.13717435 3.73270552
|
|
-0.0003 -14.41463251 0.13717418 3.73270092
|
|
-0.0019 -14.41465025 0.13637536 3.71096391
|
|
-0.0051 -14.41460602 0.13546696 3.68624530
|
|
-0.0424 -14.41439389 0.13605329 3.70220006
|
|
=========== =================== =================== ===================
|
|
|
|
State 5
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.38237919 0.16942716 4.61034968
|
|
-0.0000 -14.38237918 0.16942715 4.61034934
|
|
-0.0000 -14.38237927 0.16942716 4.61034969
|
|
-0.0002 -14.38237949 0.16942719 4.61035049
|
|
-0.0012 -14.38238709 0.16863852 4.58888956
|
|
-0.0042 -14.38236101 0.16771198 4.56367722
|
|
-0.0413 -14.38222853 0.16821866 4.57746455
|
|
=========== =================== =================== ===================
|
|
|
|
State 6
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.38237904 0.16942731 4.61035381
|
|
-0.0000 -14.38237904 0.16942729 4.61035326
|
|
-0.0000 -14.38237905 0.16942738 4.61035569
|
|
-0.0002 -14.38237950 0.16942718 4.61035029
|
|
-0.0013 -14.38238945 0.16863616 4.58882544
|
|
-0.0044 -14.38235370 0.16771928 4.56387598
|
|
-0.0418 -14.38220664 0.16824054 4.57806000
|
|
=========== =================== =================== ===================
|
|
|
|
State 7
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.38237889 0.16942746 4.61035795
|
|
-0.0000 -14.38237887 0.16942746 4.61035781
|
|
-0.0000 -14.38237898 0.16942745 4.61035753
|
|
-0.0002 -14.38237925 0.16942744 4.61035721
|
|
-0.0013 -14.38239109 0.16863452 4.58878082
|
|
-0.0043 -14.38235494 0.16771805 4.56384234
|
|
-0.0418 -14.38219978 0.16824741 4.57824687
|
|
=========== =================== =================== ===================
|
|
|
|
State 8
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.38026415 0.17154221 4.66790305
|
|
-0.0000 -14.38026412 0.17154221 4.66790317
|
|
-0.0001 -14.38026423 0.17154220 4.66790279
|
|
-0.0029 -14.38026558 0.17154110 4.66787294
|
|
-0.0034 -14.38026517 0.17076044 4.64663000
|
|
-0.0062 -14.38025346 0.16981953 4.62102658
|
|
-0.0515 -14.38007440 0.17037278 4.63608127
|
|
=========== =================== =================== ===================
|
|
|
|
State 9
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.38026412 0.17154223 4.66790375
|
|
-0.0000 -14.38026406 0.17154227 4.66790473
|
|
-0.0001 -14.38026421 0.17154221 4.66790322
|
|
-0.0029 -14.38026550 0.17154118 4.66787506
|
|
-0.0034 -14.38026511 0.17076050 4.64663165
|
|
-0.0062 -14.38025376 0.16981923 4.62101846
|
|
-0.0515 -14.38007599 0.17037119 4.63603793
|
|
=========== =================== =================== ===================
|
|
|
|
State 10
|
|
|
|
=========== =================== =================== ===================
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
|
=========== =================== =================== ===================
|
|
-0.0000 -14.38026408 0.17154228 4.66790494
|
|
-0.0003 -14.38026397 0.17154236 4.66790719
|
|
-0.0409 -14.38026191 0.17154452 4.66796587
|
|
-0.0004 -14.36965174 0.18215495 4.95669049
|
|
-0.0023 -14.36322999 0.18779562 5.11018111
|
|
-0.0059 -14.35893286 0.19114012 5.20118971
|
|
-0.0414 -14.35964798 0.19079921 5.19191285
|
|
=========== =================== =================== ===================
|
|
|
|
Wall time: 4:26:12
|
|
|