362 lines
13 KiB
Plaintext
362 lines
13 KiB
Plaintext
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Date: 11/05/2021 17:27:37
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
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Git Date : Fri Apr 23 23:57:13 2021 +0200
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Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
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EZFIO Dir : pyrazine
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Task server running : tcp://10.131.10.183:41279
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012646 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000985 s ] [ CPU TIME: 0.031356 s ] <<<<< ..
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* mo_num 104
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Read mo_coef
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.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.102818 s ] [ CPU TIME: 2.941815 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.103540 s ] [ CPU TIME: 3.036717 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.108304 s ] [ CPU TIME: 3.635617 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.109049 s ] [ CPU TIME: 3.727632 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.109806 s ] [ CPU TIME: 3.827948 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017303 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.114408 s ] [ CPU TIME: 4.347645 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.118555 s ] [ CPU TIME: 4.847681 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017365 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.322156 s ] [ CPU TIME: 29.599327 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017517 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.344963 s ] [ CPU TIME: 32.487684 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017517 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.355153 s ] [ CPU TIME: 33.782840 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017536 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.358743 s ] [ CPU TIME: 34.239773 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017544 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.362154 s ] [ CPU TIME: 34.672152 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017551 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.365708 s ] [ CPU TIME: 35.123055 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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N 7.000000 -1.410893 0.000000 0.000000
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N 7.000000 1.410893 0.000000 0.000000
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C 6.000000 -0.695926 1.128146 0.000000
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C 6.000000 -0.695926 -1.128146 0.000000
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C 6.000000 0.695926 1.128146 0.000000
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C 6.000000 0.695926 -1.128146 0.000000
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H 1.000000 -1.244806 2.057184 0.000000
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H 1.000000 -1.244806 -2.057184 0.000000
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H 1.000000 1.244806 2.057184 0.000000
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H 1.000000 1.244806 -2.057184 0.000000
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0791 Angstrom
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.487093 s ] [ CPU TIME: 50.510618 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.659187 s ] [ CPU TIME: 72.364407 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020535 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.662255 s ] [ CPU TIME: 72.739735 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020535 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.667923 s ] [ CPU TIME: 73.461884 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020721 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.677097 s ] [ CPU TIME: 74.629738 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020721 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.692042 s ] [ CPU TIME: 76.526447 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020992 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.692883 s ] [ CPU TIME: 76.635746 s ] <<<<< ..
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AO map initialized : 18638565
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021957 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.699662 s ] [ CPU TIME: 77.496496 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021957 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.703656 s ] [ CPU TIME: 78.004662 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025402 GB ] [ VIRT MEM : 9.045734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.842138 s ] [ CPU TIME: 90.930758 s ] <<<<< ..
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Sorting the map
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AO integrals provided:
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Size of AO map : 113.836784362793 MB
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Number of AO integrals : 9730229
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cpu time : 381.699708000000 s
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wall time : 3.46892213821411 s ( x 110.034094970061 )
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.186518 s ] [ CPU TIME: 461.421151 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.186797 s ] [ CPU TIME: 461.462568 s ] <<<<< ..
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* Nuclear repulsion energy 209.0820441706551
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* mo_label Canonical
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.191389 s ] [ CPU TIME: 462.044736 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.192129 s ] [ CPU TIME: 462.139016 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.192852 s ] [ CPU TIME: 462.233060 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.208485 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.212507 s ] [ CPU TIME: 464.719665 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.242687 s ] [ CPU TIME: 468.572580 s ] <<<<< ..
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.471200 s ] [ CPU TIME: 493.238211 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.473692 s ] [ CPU TIME: 493.238464 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.498004 s ] [ CPU TIME: 493.238723 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.542160 s ] [ CPU TIME: 493.239051 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ RES MEM : 0.219223 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.608433 s ] [ CPU TIME: 500.532739 s ] <<<<< ..
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Energy of the guess = -262.703010945250
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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 -262.7030109453 -0.0000000000 0.0000024514 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.227489 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.962792 s ] [ CPU TIME: 545.874950 s ] <<<<< ..
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.227619 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.326027 s ] [ CPU TIME: 588.690098 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 -15.5950802783
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2 -15.5950589237
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3 -11.2871377865
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4 -11.2870981392
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5 -11.2859213808
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6 -11.2859213808
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7 -1.3085034720
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8 -1.2204490635
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9 -1.0540886442
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10 -0.9024943126
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11 -0.8878049495
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12 -0.7263121541
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13 -0.7020091701
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14 -0.6764775272
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15 -0.6089192360
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16 -0.5723998072
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17 -0.5485128763
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18 -0.4987209445
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19 -0.4326774014
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20 -0.4091963299
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21 -0.3577837286
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22 0.0927447914
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23 0.1216703711
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24 0.1957463427
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25 0.2089396405
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26 0.2424193185
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27 0.2471506901
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28 0.3306659585
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29 0.3320741435
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30 0.4341340886
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31 0.4590975269
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32 0.4636990133
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33 0.5785534476
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34 0.6078429579
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35 0.6327492056
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36 0.6408453041
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37 0.6550972317
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38 0.7007490015
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39 0.7030933632
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40 0.7097067239
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41 0.7498890281
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42 0.7717215503
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43 0.7783769333
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44 0.8018305191
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45 0.8582233524
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46 0.9112354573
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47 0.9381627938
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48 0.9538533852
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49 0.9781887788
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50 1.0721945297
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51 1.0738063287
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52 1.0769268162
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53 1.1037968309
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54 1.1095556227
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55 1.1443340407
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56 1.1667971408
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57 1.1829244315
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58 1.1930356617
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59 1.2575891242
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60 1.2757184657
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61 1.3198530964
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62 1.3797093948
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63 1.3963367658
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64 1.4129547167
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65 1.4279482597
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66 1.5219424272
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67 1.5835625578
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68 1.6268190484
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69 1.7427142658
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70 1.8067847577
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71 1.8222284962
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72 1.8252944023
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73 1.8413400057
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74 1.8879350553
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||
|
|
75 1.9060697664
|
||
|
|
76 1.9157665945
|
||
|
|
77 1.9177800057
|
||
|
|
78 1.9618328203
|
||
|
|
79 1.9716487449
|
||
|
|
80 2.0262554340
|
||
|
|
81 2.1092049556
|
||
|
|
82 2.1240967382
|
||
|
|
83 2.2095636170
|
||
|
|
84 2.2313784630
|
||
|
|
85 2.2612674020
|
||
|
|
86 2.2781349807
|
||
|
|
87 2.3474947855
|
||
|
|
88 2.4476323588
|
||
|
|
89 2.4706950826
|
||
|
|
90 2.5276080318
|
||
|
|
91 2.5387662841
|
||
|
|
92 2.5488946348
|
||
|
|
93 2.6997831567
|
||
|
|
94 2.8179046240
|
||
|
|
95 2.8514480081
|
||
|
|
96 2.8562884200
|
||
|
|
97 2.8771196985
|
||
|
|
98 2.8988505345
|
||
|
|
99 3.1315078761
|
||
|
|
100 3.1766631726
|
||
|
|
101 3.2041392256
|
||
|
|
102 3.2359896139
|
||
|
|
103 3.3252467074
|
||
|
|
104 3.7732928337
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.227791 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 5.335675 s ] [ CPU TIME: 589.930350 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -262.7030109452750
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.228291 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8.108030 s ] [ CPU TIME: 652.063505 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:15
|
||
|
|
|