351 lines
13 KiB
Plaintext
351 lines
13 KiB
Plaintext
Date: 11/05/2021 17:32:51
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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 : thiophene
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Task server running : tcp://10.131.16.178:41279
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012638 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.065342 s ] [ CPU TIME: 0.032788 s ] <<<<< ..
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* mo_num 94
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Read mo_coef
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.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016510 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.147265 s ] [ CPU TIME: 4.431837 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016510 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.151274 s ] [ CPU TIME: 4.943787 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.229279 s ] [ CPU TIME: 14.844392 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.232409 s ] [ CPU TIME: 15.241864 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.233301 s ] [ CPU TIME: 15.355632 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.246168 s ] [ CPU TIME: 16.922292 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.252573 s ] [ CPU TIME: 17.700889 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017212 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.268305 s ] [ CPU TIME: 19.616109 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.281183 s ] [ CPU TIME: 21.242950 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.320132 s ] [ CPU TIME: 26.190998 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017406 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.343258 s ] [ CPU TIME: 29.128792 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017414 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.351276 s ] [ CPU TIME: 30.148238 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.359293 s ] [ CPU TIME: 31.166366 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 1.234796 -0.052169
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C 6.000000 0.000000 -1.234796 -0.052169
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C 6.000000 0.000000 0.711065 -1.313935
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C 6.000000 0.000000 -0.711065 -1.313935
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S 16.000000 0.000000 0.000000 1.149641
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H 1.000000 0.000000 2.270319 0.235893
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H 1.000000 0.000000 -2.270319 0.235893
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H 1.000000 0.000000 1.316382 -2.205444
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H 1.000000 0.000000 -1.316382 -2.205444
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0748 Angstrom
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.477062 s ] [ CPU TIME: 46.110790 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.479572 s ] [ CPU TIME: 46.433289 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.483228 s ] [ CPU TIME: 46.900930 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.506864 s ] [ CPU TIME: 49.902654 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020470 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.559965 s ] [ CPU TIME: 56.652067 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020470 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.654880 s ] [ CPU TIME: 68.707538 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020470 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.655839 s ] [ CPU TIME: 68.829993 s ] <<<<< ..
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AO map initialized : 12253725
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020699 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.657088 s ] [ CPU TIME: 68.989573 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020699 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.658071 s ] [ CPU TIME: 69.114513 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023109 GB ] [ VIRT MEM : 8.998444 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.732551 s ] [ CPU TIME: 74.323828 s ] <<<<< ..
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Sorting the map
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AO integrals provided:
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Size of AO map : 75.8041572570801 MB
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Number of AO integrals : 6444674
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cpu time : 376.543177000000 s
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wall time : 3.22214603424072 s ( x 116.860990469890 )
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.893313 s ] [ CPU TIME: 447.264536 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.893591 s ] [ CPU TIME: 447.305300 s ] <<<<< ..
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* Nuclear repulsion energy 202.7006506490766
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* mo_label Canonical
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.916569 s ] [ CPU TIME: 450.223266 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.917697 s ] [ CPU TIME: 450.367581 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.918549 s ] [ CPU TIME: 450.476151 s ] <<<<< ..
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.. >>>>> [ IO READ: restore_symm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.162514 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.002257 s ] [ CPU TIME: 461.107118 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.170284 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.035835 s ] [ CPU TIME: 465.395480 s ] <<<<< ..
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.171829 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.107997 s ] [ CPU TIME: 474.633765 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.171829 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.108808 s ] [ CPU TIME: 474.736413 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.171829 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.112120 s ] [ CPU TIME: 475.157955 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.171829 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.189405 s ] [ CPU TIME: 484.973047 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ RES MEM : 0.173908 GB ] [ VIRT MEM : 9.214298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.267407 s ] [ CPU TIME: 490.397840 s ] <<<<< ..
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Energy of the guess = -551.321002446434
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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 -551.3210024465 -0.0000000000 0.0000020726 0.0000000000 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.188011 GB ] [ VIRT MEM : 9.214298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.587250 s ] [ CPU TIME: 531.273807 s ] <<<<< ..
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.188126 GB ] [ VIRT MEM : 9.216381 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.962475 s ] [ CPU TIME: 568.524709 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 -91.9782080652
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2 -11.2640169282
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3 -11.2639881955
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4 -11.2410931824
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5 -11.2400977367
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6 -8.9821081009
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7 -6.6636846515
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8 -6.6626759495
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9 -6.6608347117
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10 -1.1708868096
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11 -0.9848017507
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12 -0.9835370449
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13 -0.7668650107
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14 -0.7493889856
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15 -0.6962100550
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16 -0.5742974239
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17 -0.5490885469
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18 -0.5247509034
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19 -0.5201043993
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20 -0.4721138315
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21 -0.3439035383
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22 -0.3252054198
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23 0.1259646793
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24 0.1931668259
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25 0.1948037596
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26 0.2213836863
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27 0.2324285448
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28 0.2343070231
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29 0.2641461572
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30 0.2862506877
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31 0.4092140000
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32 0.4419841999
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33 0.5437944558
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34 0.5915998818
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35 0.6042911730
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36 0.6472281337
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37 0.6740442900
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38 0.6910958147
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39 0.6963736406
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40 0.6995724367
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41 0.7227098236
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42 0.7244088902
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43 0.7398409573
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44 0.8029714385
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45 0.8058767007
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46 0.8179131574
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47 0.8429506438
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48 0.8672048249
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49 0.8771543082
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50 0.9245929228
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51 0.9372636346
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52 0.9800802935
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53 0.9885829648
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54 1.0814216397
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55 1.1093865545
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56 1.1427194095
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57 1.1679085252
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58 1.2176534427
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59 1.2266670091
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60 1.2506242182
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61 1.2844668584
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62 1.3162932397
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63 1.3554409715
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64 1.4142138642
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65 1.5264999042
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66 1.5357304832
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67 1.5921859086
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68 1.6386700721
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69 1.7476811727
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70 1.7568678008
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71 1.8270028721
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72 1.8461574237
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73 1.8757952083
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74 1.9279801812
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75 1.9434086794
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76 1.9665753995
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77 2.0193282775
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78 2.0283231054
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79 2.0950787108
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80 2.1038944993
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81 2.2248765977
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82 2.2301607949
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83 2.2397506018
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84 2.2747751731
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85 2.3467874033
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86 2.4356956788
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87 2.4652058997
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88 2.7105097898
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89 2.7114152126
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90 2.7618525264
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91 2.8798562109
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92 2.9674360931
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93 3.0756486810
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94 3.5947928920
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======== ================
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.. >>>>> [ RES MEM : 0.188194 GB ] [ VIRT MEM : 9.216381 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.969941 s ] [ CPU TIME: 569.480579 s ] <<<<< ..
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* SCF energy -551.3210024464760
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.. >>>>> [ RES MEM : 0.188522 GB ] [ VIRT MEM : 9.216381 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.542087 s ] [ CPU TIME: 620.080288 s ] <<<<< ..
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Wall time: 0:00:12
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