2020-10-26 21:58:41 +01:00
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Date: 26/10/2020 21:56:03
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===============
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Quantum Package
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===============
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Git Commit: Fixed NaN bug in DIIS
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Git Date : Wed Sep 2 18:48:45 2020 +0200
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Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
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EZFIO Dir : benzene
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Task server running : tcp://172.28.1.41:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001232 s ] [ CPU TIME: 0.056014 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.020348 s ] [ CPU TIME: 0.057020 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.023114 s ] [ CPU TIME: 0.057865 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.026793 s ] [ CPU TIME: 0.058756 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.027416 s ] [ CPU TIME: 0.059198 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.148965 s ] [ CPU TIME: 1.486439 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019501 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.156462 s ] [ CPU TIME: 1.842340 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.163534 s ] [ CPU TIME: 2.226218 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.168165 s ] [ CPU TIME: 2.522617 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.173999 s ] [ CPU TIME: 2.915185 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.181869 s ] [ CPU TIME: 3.465447 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.184716 s ] [ CPU TIME: 3.664776 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.187771 s ] [ CPU TIME: 3.878472 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.190724 s ] [ CPU TIME: 4.085193 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 0.736881 0.000000
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C 6.000000 -0.638158 0.368441 0.000000
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C 6.000000 -0.638158 -0.368441 0.000000
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C 6.000000 0.000000 -0.736881 0.000000
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C 6.000000 0.638158 -0.368441 0.000000
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C 6.000000 0.638158 0.368441 0.000000
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H 1.000000 -1.133348 0.654339 0.000000
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H 1.000000 -1.133348 -0.654339 0.000000
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H 1.000000 0.000000 -1.308677 0.000000
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H 1.000000 1.133348 -0.654339 0.000000
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H 1.000000 1.133348 0.654339 0.000000
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H 1.000000 0.000000 1.308677 0.000000
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.203710 s ] [ CPU TIME: 5.017125 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021164 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.234911 s ] [ CPU TIME: 7.248191 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022667 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.237635 s ] [ CPU TIME: 7.442749 s ] <<<<< ..
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* mo_num 264
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.360549 s ] [ CPU TIME: 16.136818 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.361342 s ] [ CPU TIME: 16.192944 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.362126 s ] [ CPU TIME: 16.248123 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.378755 s ] [ CPU TIME: 17.408285 s ] <<<<< ..
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AO map initialized : 1019283825
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047382 GB ] [ VIRT MEM : 5.079540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.397491 s ] [ CPU TIME: 18.716187 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047382 GB ] [ VIRT MEM : 5.079540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.398488 s ] [ CPU TIME: 18.785943 s ] <<<<< ..
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Providing the AO integrals
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Sorting the map
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AO integrals provided:
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Size of AO map : 6155.62860298157 MB
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Number of AO integrals : 516392532
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cpu time : 8753.35238400000 s
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wall time : 130.420612096786 s ( x 67.1163265013972 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 5.422318 GB ] [ VIRT MEM : 11.677208 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 132.838461 s ] [ CPU TIME: 8916.998046 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 5.428787 GB ] [ VIRT MEM : 11.695393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 132.857174 s ] [ CPU TIME: 8918.339609 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.428787 GB ] [ VIRT MEM : 11.695393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 132.857693 s ] [ CPU TIME: 8918.377234 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 5.435802 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.485287 s ] [ CPU TIME: 8949.740552 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.435802 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.485654 s ] [ CPU TIME: 8949.767654 s ] <<<<< ..
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* Nuclear repulsion energy 385.2770194060182
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 5.439949 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 135.537662 s ] [ CPU TIME: 9097.137614 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 5.440163 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 135.546399 s ] [ CPU TIME: 9097.764972 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 135.553152 s ] [ CPU TIME: 9098.249775 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 135.553957 s ] [ CPU TIME: 9098.307433 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 135.554754 s ] [ CPU TIME: 9098.364000 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.720520 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 135.555162 s ] [ CPU TIME: 9098.393786 s ] <<<<< ..
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Energy of the guess = -135.486896379862
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==== ================ ================ ================ ================
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N Energy Energy diff DIIS error Level shift
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==== ================ ================ ================ ================
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1 -201.3656437466 -65.8787473667 2.0191165594 0.0000000000 1
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2 -210.7735740142 -9.4079302676 2.1117475229 0.5000000000 0
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3 -216.8879894253 -6.1144154111 0.3336950498 0.2500000000 1
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4 -217.2344841672 -0.3464947419 0.1336559630 0.1250000000 0
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5 -217.2896592658 -0.0551750986 0.0638718536 0.0625000000 1
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6 -217.3006920855 -0.0110328197 0.0351021211 0.0312500000 0
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2020-10-26 22:10:18 +01:00
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7 -217.3035598382 -0.0028677528 0.0233673275 0.0156250000 1
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8 -217.3045653733 -0.0010055351 0.0151925076 0.0078125000 0
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9 -217.3049801578 -0.0004147845 0.0105695101 0.0039062500 1
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10 -217.3051713412 -0.0001911834 0.0072567899 0.0019531250 0
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11 -217.3052615703 -0.0000902290 0.0050912083 0.0009765625 1
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12 -217.3053055253 -0.0000439550 0.0035533942 0.0004882812 0
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13 -217.3053269403 -0.0000214150 0.0024957745 0.0002441406 1
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14 -217.3053374874 -0.0000105471 0.0017499893 0.0001220703 0
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15 -217.3053426698 -0.0000051825 0.0012292137 0.0000610352 1
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16 -217.3053472670 -0.0000045972 0.0003657595 0.0000305176 2
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17 -217.3053255834 0.0000216837 0.0027061537 0.0000610352 0
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18 -217.3053368181 -0.0000112348 0.0018068826 0.0000305176 1
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19 -217.3053423369 -0.0000055188 0.0012684583 0.0000152588 0
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20 -217.3053450623 -0.0000027254 0.0008912527 0.0000076294 1
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21 -217.3053464054 -0.0000013431 0.0006258960 0.0000038147 0
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22 -217.3053470684 -0.0000006630 0.0004396385 0.0000019073 1
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23 -217.3053473953 -0.0000003269 0.0003087817 0.0000009537 0
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24 -217.3053475566 -0.0000001613 0.0002168830 0.0000004768 1
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25 -217.3053476362 -0.0000000796 0.0001523324 0.0000002384 0
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26 -217.3053476755 -0.0000000393 0.0001069949 0.0000001192 1
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27 -217.3053476948 -0.0000000194 0.0000751505 0.0000000596 0
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28 -217.3053477044 -0.0000000096 0.0000527840 0.0000000298 1
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29 -217.3053477091 -0.0000000047 0.0000370742 0.0000000149 0
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30 -217.3053477114 -0.0000000023 0.0000260401 0.0000000075 1
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31 -217.3053477135 -0.0000000021 0.0000077503 0.0000000037 2
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32 -217.3053477136 -0.0000000001 0.0000054436 0.0000000019 0
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33 -217.3053477136 -0.0000000001 0.0000038235 0.0000000009 1
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 5.451611 GB ] [ VIRT MEM : 11.722370 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 247.601925 s ] [ CPU TIME: 16705.851679 s ] <<<<< ..
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MOs are now **Canonical**
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Eigenvalues
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-----------
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======== ================
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1 -11.3053198787
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2 -11.2339149902
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3 -11.2339149836
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4 -11.0907136544
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5 -11.0907136523
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6 -11.0187112723
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7 -1.8180758615
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8 -1.2586120632
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13 -0.9876494626
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14 -0.9065905699
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25 0.2037722460
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27 0.2481380928
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28 0.2775924992
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29 0.2997177977
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30 0.3592156870
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31 0.3592156870
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32 0.3610618736
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33 0.3610618746
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34 0.4182240674
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35 0.4707871592
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36 0.4707871611
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37 0.5003527059
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38 0.5003527100
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39 0.5331316803
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40 0.5389754161
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41 0.5389754163
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42 0.5925344431
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43 0.6108495545
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44 0.6262593959
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45 0.6262593965
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46 0.6475109663
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47 0.6475109697
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48 0.7080618479
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49 0.7080618517
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50 0.7430661810
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51 0.7430661937
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52 0.7894614141
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53 0.8065782111
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54 0.8540228235
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55 0.9719066095
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56 1.0694812295
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57 1.0971492449
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58 1.0971492456
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59 1.1093996732
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60 1.1764253269
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61 1.1764253318
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62 1.1966883823
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63 1.1966883841
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64 1.2165565288
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65 1.2452761092
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66 1.2542690550
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67 1.3645513191
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68 1.3645513196
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69 1.3851496835
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70 1.3851496886
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71 1.4108681007
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72 1.4108681030
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73 1.4267346586
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74 1.4267346608
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75 1.4296834898
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76 1.4296834919
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77 1.5206803475
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78 1.5206803483
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79 1.5630218978
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80 1.5676256027
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81 1.5676256090
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82 1.5940350878
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83 1.5940350891
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84 1.6648783935
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85 1.7029434314
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86 1.8191190256
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87 1.8191190330
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88 1.8371286130
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89 1.8457833415
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90 1.8977446759
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91 1.8977446775
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92 1.9301777892
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93 1.9797069326
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94 1.9810126034
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95 2.1285209108
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96 2.1285209118
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97 2.1397862543
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98 2.1640109814
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99 2.1640109833
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100 2.1782768330
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101 2.1782768362
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102 2.2595718208
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103 2.2778259151
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104 2.3303496294
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105 2.3303496328
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106 2.3340559938
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107 2.3867230739
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108 2.4343719967
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109 2.4343720071
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110 2.4851882059
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111 2.5030853689
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112 2.5030853726
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113 2.5393319913
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114 2.6107882149
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115 2.6107882156
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116 2.6249760556
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117 2.7066748905
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118 2.7066748923
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119 2.7610520954
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120 2.8672902688
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121 2.9162989338
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122 2.9162989404
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123 2.9334365463
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124 2.9334365493
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125 2.9870929483
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126 3.0888490928
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127 3.0888490930
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128 3.1098817129
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129 3.1098817156
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130 3.1370103136
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131 3.1370103140
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132 3.1664827362
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133 3.1664827379
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134 3.2106568138
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135 3.2154737788
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136 3.4290405593
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137 3.6491397159
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138 3.6491397171
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139 3.6560561270
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140 3.6570744115
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141 3.6600377317
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142 3.6600377396
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143 3.6838330790
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144 3.6838330810
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145 3.6863937190
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146 3.6863937266
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147 3.8089144618
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148 3.8761701507
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149 4.0495966274
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150 4.0495966318
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151 4.1049246696
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152 4.1142437822
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153 4.1142437852
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154 4.1359905412
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155 4.2107838331
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156 4.2107838370
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157 4.2340341178
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158 4.3097992602
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159 4.3097992635
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160 4.3315467236
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161 4.3315467295
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162 4.6043944280
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163 4.6044758558
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164 4.6044758565
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165 4.7295394999
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166 4.7295395029
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167 4.7304687290
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168 4.9200494897
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169 5.0037563245
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170 5.0172876136
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171 5.0172876274
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172 5.0783275583
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173 5.2942913127
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174 5.2942913162
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175 5.2966369038
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176 5.2966369049
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177 5.2990824120
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178 5.2990824167
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179 5.3012914715
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180 5.3485710510
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181 5.3751462132
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182 5.3751462138
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183 5.4621575119
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184 5.5271781874
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185 5.6281054656
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186 5.6281054679
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187 5.6729442894
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188 5.7384297098
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189 5.7394992313
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190 5.7396508586
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191 5.7396508640
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192 5.7976355437
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193 5.7976355487
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194 5.9219440463
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195 5.9219440613
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196 5.9629219841
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197 5.9629219865
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198 5.9805257977
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199 6.0432400266
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200 6.0432400350
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201 6.0783372622
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202 6.2675703741
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203 6.2675703764
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204 6.3452628102
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205 6.3452628107
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206 6.3826045772
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207 6.4878260781
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208 6.5621024855
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209 6.6766369833
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210 6.6766369836
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211 6.7378763455
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212 6.7389831799
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213 6.7389831807
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214 6.8932732178
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215 6.8932732628
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216 7.0046331300
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217 7.0874026580
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218 7.0874026593
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219 7.1144225908
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220 7.1144226018
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221 7.3365981076
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222 7.3365981282
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223 7.4694962441
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224 7.4694962451
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225 7.5318260201
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226 7.5591228066
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227 7.6483415991
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228 7.6483416010
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229 7.7435688928
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230 7.8505248193
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231 7.9483021089
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232 7.9483021187
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233 8.1418644097
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234 8.4037355295
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235 8.4735121088
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236 8.4735121439
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237 8.5001558668
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238 8.5001558743
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239 8.8022123767
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240 9.2917033921
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241 9.4178970944
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242 9.6877271877
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243 9.6877272185
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244 10.6085861874
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245 10.6493449844
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246 10.6493450175
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247 10.7960672553
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248 10.7960672990
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249 11.2498865765
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250 11.5168351385
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251 12.0409173372
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252 12.0409173775
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253 12.2813525253
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254 12.2813525411
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255 12.7777989582
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256 13.2824316998
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257 13.2824317023
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258 15.9462505622
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259 23.0513223976
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260 27.2134501832
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261 27.2134502652
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262 29.9493135496
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263 29.9493135994
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264 32.1193355658
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======== ================
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.. >>>>> [ RES MEM : 5.452217 GB ] [ VIRT MEM : 11.725304 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 247.630551 s ] [ CPU TIME: 16707.879425 s ] <<<<< ..
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* SCF energy -217.3053477136402
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.. >>>>> [ RES MEM : 5.451694 GB ] [ VIRT MEM : 11.722370 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 248.178698 s ] [ CPU TIME: 16735.960522 s ] <<<<< ..
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Wall time: 0:04:11
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