362 lines
14 KiB
Plaintext
362 lines
14 KiB
Plaintext
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Date: 04/11/2020 09:56:52
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : pyrazine
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Task server running : tcp://172.28.0.244:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.022448 s ] [ CPU TIME: 0.038786 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046358 s ] [ CPU TIME: 0.039857 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.061847 s ] [ CPU TIME: 0.040605 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.076682 s ] [ CPU TIME: 0.041585 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077285 s ] [ CPU TIME: 0.042014 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010803 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.124714 s ] [ CPU TIME: 0.967554 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.134908 s ] [ CPU TIME: 1.457230 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011139 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.139078 s ] [ CPU TIME: 1.676696 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011147 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.142512 s ] [ CPU TIME: 1.882248 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011307 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.147237 s ] [ CPU TIME: 2.177041 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011307 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.157884 s ] [ CPU TIME: 2.868113 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011330 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.161619 s ] [ CPU TIME: 3.109828 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.164619 s ] [ CPU TIME: 3.308278 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.167301 s ] [ CPU TIME: 3.484929 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 1.128146 0.695926
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C 6.000000 0.000000 -1.128146 0.695926
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C 6.000000 0.000000 1.128146 -0.695926
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C 6.000000 0.000000 -1.128146 -0.695926
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N 7.000000 0.000000 0.000000 1.410893
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N 7.000000 0.000000 0.000000 -1.410893
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H 1.000000 0.000000 2.057184 1.244806
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H 1.000000 0.000000 -2.057184 1.244806
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H 1.000000 0.000000 2.057184 -1.244806
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H 1.000000 0.000000 -2.057184 -1.244806
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.171737 s ] [ CPU TIME: 3.781076 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011555 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.179480 s ] [ CPU TIME: 4.285595 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011799 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.181018 s ] [ CPU TIME: 4.388289 s ] <<<<< ..
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* mo_num 104
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.294504 s ] [ CPU TIME: 11.984709 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.295234 s ] [ CPU TIME: 12.034059 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.295949 s ] [ CPU TIME: 12.082436 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.317603 s ] [ CPU TIME: 13.530348 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 : 0.016747 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.376687 s ] [ CPU TIME: 17.481683 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.377656 s ] [ CPU TIME: 17.547505 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 : 112.418842315674 MB
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Number of AO integrals : 9711827
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cpu time : 366.595469000000 s
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wall time : 5.86772394180298 s ( x 62.4766046657873 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.164585 GB ] [ VIRT MEM : 5.303703 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.314765 s ] [ CPU TIME: 388.951007 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.167931 GB ] [ VIRT MEM : 5.438202 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.321476 s ] [ CPU TIME: 389.412543 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.167931 GB ] [ VIRT MEM : 5.438202 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.321993 s ] [ CPU TIME: 389.449371 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.171131 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.451817 s ] [ CPU TIME: 398.072389 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.171131 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.452172 s ] [ CPU TIME: 398.098392 s ] <<<<< ..
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* Nuclear repulsion energy 209.0820443771775
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.174938 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.515651 s ] [ CPU TIME: 402.591996 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.174950 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.519518 s ] [ CPU TIME: 402.865863 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.520968 s ] [ CPU TIME: 402.968349 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.521733 s ] [ CPU TIME: 403.022402 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.522495 s ] [ CPU TIME: 403.075846 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.441101 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.522949 s ] [ CPU TIME: 403.107969 s ] <<<<< ..
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Energy of the guess = -248.550726625465
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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 -261.4818703793 -12.9311437538 0.4647151577 0.0000000000 1
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2 -262.0831609273 -0.6012905480 0.2634112865 0.0000000000 2
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3 -262.2817044719 -0.1985435447 0.0432183583 0.0000000000 3
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4 -262.2879916725 -0.0062872006 0.0210754643 0.0000000000 4
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5 -262.2892736833 -0.0012820108 0.0079854167 0.0000000000 5
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6 -262.2894442956 -0.0001706123 0.0016211584 0.0000000000 6
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7 -262.2894536655 -0.0000093699 0.0005059583 0.0000000000 7
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8 -262.2894537719 -0.0000001064 0.0010474641 0.5000000000 0
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9 -262.2894542362 -0.0000004643 0.0005541421 0.2500000000 1
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10 -262.2894546020 -0.0000003658 0.0003893982 0.1250000000 0
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11 -262.2894548148 -0.0000002128 0.0002402589 0.0625000000 1
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12 -262.2894549059 -0.0000000910 0.0001335684 0.0312500000 0
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13 -262.2894549365 -0.0000000306 0.0000695011 0.0156250000 1
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14 -262.2894549452 -0.0000000088 0.0000348956 0.0078125000 0
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15 -262.2894549476 -0.0000000023 0.0000172419 0.0039062500 1
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16 -262.2894549467 0.0000000009 0.0000250295 0.0078125000 0
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17 -262.2894549479 -0.0000000012 0.0000125477 0.0039062500 1
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18 -262.2894549482 -0.0000000003 0.0000060943 0.0019531250 0
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19 -262.2894549483 -0.0000000001 0.0000030383 0.0009765625 1
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.176819 GB ] [ VIRT MEM : 5.441101 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.420848 s ] [ CPU TIME: 667.241039 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 -15.5839338268
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2 -15.5838961264
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3 -11.2990674030
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4 -11.2990356893
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5 -11.2979591258
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6 -11.2979413954
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7 -1.2974224930
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8 -1.2109402633
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9 -1.0502264350
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10 -0.8914334708
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11 -0.8846041680
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12 -0.7144936226
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13 -0.6844620017
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14 -0.6754779105
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15 -0.5956611336
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16 -0.5943930705
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17 -0.5496233782
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18 -0.4928875046
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19 -0.3904608107
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20 -0.3830066256
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21 -0.2024664294
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22 -0.1142887204
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23 0.1349214532
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24 0.1955695368
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25 0.2072336048
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26 0.2391254276
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27 0.2422025625
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28 0.2815923933
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29 0.3367374803
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30 0.4382242800
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31 0.4527527002
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32 0.4612689470
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33 0.5934123178
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34 0.6111912106
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35 0.6374930718
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36 0.6461386523
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37 0.6634870244
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38 0.7108777587
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39 0.7119107615
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40 0.7245369893
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41 0.7569387053
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42 0.7777872887
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43 0.7879285806
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44 0.8067195863
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45 0.8500189883
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46 0.9114619036
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47 0.9417895543
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48 0.9572494918
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49 0.9807467654
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50 1.0691423789
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51 1.0691887430
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52 1.0709752578
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53 1.0927007274
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54 1.1123548789
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55 1.1425148277
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56 1.1505558465
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57 1.1889315797
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58 1.1993346093
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59 1.2615389002
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60 1.2850286926
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61 1.3126522687
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62 1.3797131576
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63 1.4001639317
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64 1.4162896972
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65 1.4329053314
|
||
|
|
66 1.5225063316
|
||
|
|
67 1.5884973356
|
||
|
|
68 1.6359438899
|
||
|
|
69 1.7402299671
|
||
|
|
70 1.8050097748
|
||
|
|
71 1.8164693439
|
||
|
|
72 1.8268774029
|
||
|
|
73 1.8358956546
|
||
|
|
74 1.8889284596
|
||
|
|
75 1.9045871683
|
||
|
|
76 1.9185272349
|
||
|
|
77 1.9197972170
|
||
|
|
78 1.9615351397
|
||
|
|
79 1.9718502546
|
||
|
|
80 2.0327040148
|
||
|
|
81 2.1164933909
|
||
|
|
82 2.1317849849
|
||
|
|
83 2.2083023567
|
||
|
|
84 2.2353697324
|
||
|
|
85 2.2598267749
|
||
|
|
86 2.2835113584
|
||
|
|
87 2.3437881816
|
||
|
|
88 2.4465467698
|
||
|
|
89 2.4656796513
|
||
|
|
90 2.5203163039
|
||
|
|
91 2.5303936594
|
||
|
|
92 2.5517586420
|
||
|
|
93 2.7024983895
|
||
|
|
94 2.8092215821
|
||
|
|
95 2.8496133869
|
||
|
|
96 2.8619390325
|
||
|
|
97 2.8783293400
|
||
|
|
98 2.8944516606
|
||
|
|
99 3.1137507990
|
||
|
|
100 3.1656339826
|
||
|
|
101 3.2037684621
|
||
|
|
102 3.2184141037
|
||
|
|
103 3.3211628587
|
||
|
|
104 3.7580709015
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.177052 GB ] [ VIRT MEM : 5.579823 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.427656 s ] [ CPU TIME: 667.722789 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -262.2894549483031
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.177113 GB ] [ VIRT MEM : 5.579823 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 10.539869 s ] [ CPU TIME: 674.986200 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:00:14
|
||
|
|
|