462 lines
16 KiB
Plaintext
462 lines
16 KiB
Plaintext
Date: 24/10/2020 12:18:14
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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 : furan
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Task server running : tcp://172.28.1.65:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017376 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001231 s ] [ CPU TIME: 0.058503 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017376 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.021290 s ] [ CPU TIME: 0.059499 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: 0.023631 s ] [ CPU TIME: 0.060312 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: 0.026872 s ] [ CPU TIME: 0.061259 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: 0.027521 s ] [ CPU TIME: 0.061734 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.104588 s ] [ CPU TIME: 1.503781 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.193568 s ] [ CPU TIME: 7.161161 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.200358 s ] [ CPU TIME: 7.524535 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.205360 s ] [ CPU TIME: 7.833691 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.211390 s ] [ CPU TIME: 8.225064 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.214670 s ] [ CPU TIME: 8.443851 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019909 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.217559 s ] [ CPU TIME: 8.636053 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.220746 s ] [ CPU TIME: 8.848272 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.223589 s ] [ CPU TIME: 9.037027 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.092041 -0.317778
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C 6.000000 0.000000 -1.092041 -0.317778
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C 6.000000 0.000000 0.716234 0.986050
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C 6.000000 0.000000 -0.716234 0.986050
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O 8.000000 0.000000 0.000000 -1.132150
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H 1.000000 0.000000 2.044409 -0.813693
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H 1.000000 0.000000 -2.044409 -0.813693
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H 1.000000 0.000000 1.371462 1.837134
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H 1.000000 0.000000 -1.371462 1.837134
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.231699 s ] [ CPU TIME: 9.578499 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020657 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.248826 s ] [ CPU TIME: 10.714640 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021656 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.250940 s ] [ CPU TIME: 10.855160 s ] <<<<< ..
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* mo_num 206
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.031464 GB ] [ VIRT MEM : 5.034641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.373273 s ] [ CPU TIME: 19.021167 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.031464 GB ] [ VIRT MEM : 5.034641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.374086 s ] [ CPU TIME: 19.076687 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.031464 GB ] [ VIRT MEM : 5.034641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.375145 s ] [ CPU TIME: 19.148188 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.031464 GB ] [ VIRT MEM : 5.034641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.387868 s ] [ CPU TIME: 20.010495 s ] <<<<< ..
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AO map initialized : 384490315
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036495 GB ] [ VIRT MEM : 5.046253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.397842 s ] [ CPU TIME: 20.686782 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.036495 GB ] [ VIRT MEM : 5.046253 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.398795 s ] [ CPU TIME: 20.751568 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 : 2246.25938415527 MB
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Number of AO integrals : 188930778
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cpu time : 2342.20551000000 s
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wall time : 38.5169990062714 s ( x 60.8096573053015 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 2.066486 GB ] [ VIRT MEM : 7.625118 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 39.621632 s ] [ CPU TIME: 2413.553649 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.071499 GB ] [ VIRT MEM : 7.635906 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 39.646581 s ] [ CPU TIME: 2415.312230 s ] <<<<< ..
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.. >>>>> [ RES MEM : 2.071499 GB ] [ VIRT MEM : 7.635906 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 39.647540 s ] [ CPU TIME: 2415.380856 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 2.078384 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 40.064142 s ] [ CPU TIME: 2441.332602 s ] <<<<< ..
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.. >>>>> [ RES MEM : 2.078384 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 40.064535 s ] [ CPU TIME: 2441.361210 s ] <<<<< ..
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* Nuclear repulsion energy 161.1082297787890
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 2.082672 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 40.770888 s ] [ CPU TIME: 2492.091992 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 2.082775 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 40.777880 s ] [ CPU TIME: 2492.593582 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 2.082775 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 40.779484 s ] [ CPU TIME: 2492.708817 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 2.082775 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 40.780345 s ] [ CPU TIME: 2492.770340 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 2.082775 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 40.781197 s ] [ CPU TIME: 2492.830940 s ] <<<<< ..
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.. >>>>> [ RES MEM : 2.082790 GB ] [ VIRT MEM : 7.649174 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 40.781686 s ] [ CPU TIME: 2492.866432 s ] <<<<< ..
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Energy of the guess = -211.802914342866
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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 -227.4785069820 -15.6755926391 0.4319759888 0.0000000000 1
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2 -228.3596113575 -0.8811043756 0.2974287894 0.0000000000 2
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3 -228.6972124280 -0.3376010704 0.0401249394 0.0000000000 3
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4 -228.7051253895 -0.0079129615 0.0209800250 0.0000000000 4
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5 -228.7068207125 -0.0016953230 0.0053407381 0.0000000000 5
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6 -228.7070201025 -0.0001993900 0.0016582320 0.0000000000 6
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7 -228.7070320301 -0.0000119276 0.0006917401 0.0000000000 7
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8 -228.7070353195 -0.0000032894 0.0003429889 0.0000000000 8
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9 -228.7070360747 -0.0000007552 0.0002426732 0.0000000000 9
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10 -228.7070360897 -0.0000000150 0.0002390671 0.0000000000 10
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11 -228.7070364242 -0.0000003345 0.0002361863 0.5000000000 0
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12 -228.7070364548 -0.0000000306 0.0000775863 0.2500000000 1
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13 -228.7070364704 -0.0000000156 0.0000575970 0.1250000000 0
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14 -228.7070364780 -0.0000000076 0.0000355883 0.0625000000 1
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15 -228.7070364811 -0.0000000031 0.0000203696 0.0312500000 0
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16 -228.7070364821 -0.0000000010 0.0000107470 0.0156250000 1
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17 -228.7070364826 -0.0000000004 0.0000015554 0.0078125000 2
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18 -228.7070364826 -0.0000000000 0.0000005166 0.0039062500 3
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 2.095345 GB ] [ VIRT MEM : 7.652107 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 61.947327 s ] [ CPU TIME: 3944.565725 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 -20.6211266203
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2 -11.2853947179
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3 -11.2853466843
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4 -11.2287507385
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5 -11.2277722819
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6 -1.4554933970
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7 -1.0829976360
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8 -1.0026855518
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9 -0.8055698433
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10 -0.7803575938
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11 -0.7386137554
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12 -0.6312744661
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13 -0.6078839486
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14 -0.5758829030
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15 -0.5642298787
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16 -0.5389501088
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17 -0.3970364442
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18 -0.3189899293
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19 0.1497971323
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20 0.1585430327
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21 0.1737570316
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22 0.1834331754
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23 0.1930833603
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24 0.2187611475
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25 0.2791605103
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26 0.3112953909
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27 0.3434728365
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28 0.3878772658
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29 0.3983602283
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30 0.4225524155
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31 0.4747070639
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32 0.4754983105
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33 0.5145504217
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34 0.5176493333
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35 0.5346045020
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36 0.5428559789
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37 0.5791968796
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38 0.5848157643
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39 0.5997139850
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40 0.6141733199
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41 0.6160016090
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42 0.6492037922
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43 0.6531263883
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44 0.6949336494
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45 0.7476364458
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46 0.7598356585
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47 0.8341585916
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48 0.8557027811
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49 0.8646165607
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50 0.8839221429
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51 0.8905422931
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52 0.8999780734
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53 0.9045046648
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54 0.9482127386
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55 0.9905902732
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56 1.0251411877
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57 1.1174403104
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58 1.1371138857
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59 1.1736490274
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60 1.1761342862
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61 1.1874574809
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62 1.1885953770
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63 1.1994449885
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64 1.2663935564
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65 1.2967138877
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66 1.3540681800
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67 1.3805694403
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68 1.3952360475
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69 1.4112787789
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70 1.4300934870
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71 1.4433857077
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72 1.4735242077
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73 1.5047852506
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74 1.5057684540
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75 1.5474504036
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76 1.5735141787
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77 1.5973818317
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78 1.6888805205
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79 1.6956452195
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80 1.7603747010
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81 1.7992782036
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82 1.8514841273
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83 1.9985559031
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84 2.0992984100
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85 2.1023672017
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86 2.1343737506
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87 2.1537025431
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88 2.1595115927
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89 2.3704922509
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90 2.4113161183
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91 2.4308949718
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92 2.4945140707
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93 2.5271068501
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94 2.5278843098
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95 2.5646048836
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96 2.6867400015
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97 2.7011702663
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98 2.7163151180
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99 2.7615410046
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100 2.7648941869
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101 2.8274156707
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102 2.8535110753
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103 2.9233986618
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104 2.9241439241
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105 2.9242163694
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106 2.9635367283
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107 3.0529624585
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108 3.0759799053
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109 3.0961524529
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110 3.1486459324
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111 3.1561588737
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112 3.2196431870
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113 3.2219995636
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114 3.2472435420
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115 3.2493485523
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116 3.2695324145
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117 3.2826684971
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118 3.2935811052
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119 3.2940216017
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120 3.3290372898
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121 3.3969921020
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122 3.4131868807
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123 3.4231513016
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124 3.4419397002
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125 3.4480365388
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126 3.4756051201
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127 3.4824015186
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128 3.5020936364
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129 3.5263805060
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130 3.5333574653
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131 3.5776150820
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132 3.6455752986
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133 3.6722661142
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134 3.6730047100
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135 3.7217190625
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136 3.7241658011
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137 3.8232819880
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138 3.8246328591
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139 3.8756510498
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140 3.8801379638
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141 3.9263358381
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142 3.9523244783
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143 3.9551074034
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144 3.9920981894
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145 4.0422175864
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146 4.0710046330
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147 4.0994322456
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148 4.1295765673
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149 4.1354962459
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150 4.1533598972
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151 4.2042224600
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152 4.2501822372
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153 4.2562547121
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154 4.2686256603
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155 4.3721202016
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156 4.4192654435
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157 4.4998339844
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158 4.5031666102
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159 4.5189033756
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160 4.5425117247
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161 4.6388069153
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162 4.6712508932
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163 4.6917433416
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164 4.7218994871
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165 4.7635051930
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166 4.7791794722
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167 4.8293762111
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168 4.8804405732
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169 4.9926740458
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170 5.0022638042
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171 5.0535658214
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172 5.0620476471
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173 5.1999273178
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174 5.2134368850
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175 5.2247027032
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176 5.2533524958
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177 5.3604755919
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178 5.3605567943
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179 5.4193003308
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180 5.5357660505
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181 5.5526820620
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182 5.8247755308
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183 5.8348912533
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184 5.9667573082
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185 5.9912649874
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186 6.0138571963
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187 6.0787538853
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188 6.2463807239
|
|
189 6.2479855267
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|
190 6.3128354282
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|
191 6.4030328047
|
|
192 6.4490838807
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|
193 6.8507518680
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|
194 6.8525801952
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|
195 7.0041945174
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|
196 7.2070316945
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|
197 7.3179294829
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|
198 7.3255217222
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|
199 7.4118300467
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|
200 7.7909481494
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|
201 7.8633208173
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|
202 10.0452456264
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|
203 11.9847907897
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|
204 12.2216065988
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205 13.7650481502
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206 14.9128718045
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======== ================
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.. >>>>> [ RES MEM : 2.095821 GB ] [ VIRT MEM : 7.652107 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 61.964475 s ] [ CPU TIME: 3945.794145 s ] <<<<< ..
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* SCF energy -228.7070364825903
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.. >>>>> [ RES MEM : 2.095844 GB ] [ VIRT MEM : 7.652107 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 62.314325 s ] [ CPU TIME: 3967.551333 s ] <<<<< ..
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Wall time: 0:01:04
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