466 lines
17 KiB
Plaintext
466 lines
17 KiB
Plaintext
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Date: 28/10/2020 11:09:58
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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 : imidazole
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Task server running : tcp://172.28.1.29:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.032184 s ] [ CPU TIME: 0.037595 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.049225 s ] [ CPU TIME: 0.038600 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.052070 s ] [ CPU TIME: 0.039517 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056203 s ] [ CPU TIME: 0.040666 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056830 s ] [ CPU TIME: 0.041098 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010841 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.078170 s ] [ CPU TIME: 0.120257 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.107462 s ] [ CPU TIME: 1.771735 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011181 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.113446 s ] [ CPU TIME: 2.073145 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011196 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.117134 s ] [ CPU TIME: 2.298863 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011402 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.122137 s ] [ CPU TIME: 2.618289 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011402 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.124983 s ] [ CPU TIME: 2.806208 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.128277 s ] [ CPU TIME: 3.023186 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011433 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.131271 s ] [ CPU TIME: 3.220985 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011444 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.133833 s ] [ CPU TIME: 3.389823 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 0.220470 1.090138 0.000000
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C 6.000000 -0.807622 -0.859083 0.000000
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C 6.000000 0.551194 -1.021351 0.000000
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N 7.000000 -1.007266 0.502268 0.000000
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N 7.000000 1.186497 0.201529 0.000000
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H 1.000000 0.346620 2.157711 0.000000
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H 1.000000 -1.891812 0.974232 0.000000
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H 1.000000 -1.621208 -1.558740 0.000000
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H 1.000000 1.104255 -1.942086 0.000000
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011444 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.141178 s ] [ CPU TIME: 3.883977 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012161 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.159533 s ] [ CPU TIME: 5.135706 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013161 GB ] [ VIRT MEM : 4.862419 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.161634 s ] [ CPU TIME: 5.279979 s ] <<<<< ..
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* mo_num 206
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023087 GB ] [ VIRT MEM : 4.970650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.287902 s ] [ CPU TIME: 13.941749 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023087 GB ] [ VIRT MEM : 4.970650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.288713 s ] [ CPU TIME: 13.997782 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023087 GB ] [ VIRT MEM : 4.970650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.289499 s ] [ CPU TIME: 14.052141 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023087 GB ] [ VIRT MEM : 4.970650 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.298257 s ] [ CPU TIME: 14.653921 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 : 0.027958 GB ] [ VIRT MEM : 4.982262 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.308502 s ] [ CPU TIME: 15.357433 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027958 GB ] [ VIRT MEM : 4.982262 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.309352 s ] [ CPU TIME: 15.415786 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 : 2202.68785476685 MB
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Number of AO integrals : 191596254
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cpu time : 3476.14520600000 s
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wall time : 52.6280848979950 s ( x 66.0511438471977 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 2.071259 GB ] [ VIRT MEM : 7.523701 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53.661879 s ] [ CPU TIME: 3543.539337 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 2.075897 GB ] [ VIRT MEM : 7.531555 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53.675768 s ] [ CPU TIME: 3544.518462 s ] <<<<< ..
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.. >>>>> [ RES MEM : 2.075897 GB ] [ VIRT MEM : 7.531555 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 53.676240 s ] [ CPU TIME: 3544.552806 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 2.081898 GB ] [ VIRT MEM : 7.532520 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54.206080 s ] [ CPU TIME: 3572.109440 s ] <<<<< ..
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.. >>>>> [ RES MEM : 2.081898 GB ] [ VIRT MEM : 7.532520 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54.206425 s ] [ CPU TIME: 3572.134770 s ] <<<<< ..
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* Nuclear repulsion energy 163.5043497210638
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 2.087280 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54.928730 s ] [ CPU TIME: 3624.001952 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54.935344 s ] [ CPU TIME: 3624.477225 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54.936893 s ] [ CPU TIME: 3624.588275 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54.937691 s ] [ CPU TIME: 3624.645390 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.535454 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54.938454 s ] [ CPU TIME: 3624.699935 s ] <<<<< ..
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.. >>>>> [ RES MEM : 2.087353 GB ] [ VIRT MEM : 7.547806 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 54.938883 s ] [ CPU TIME: 3624.730566 s ] <<<<< ..
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Energy of the guess = -208.505276214059
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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 -223.8419825565 -15.3367063425 0.3658104825 0.0000000000 1
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2 -224.6040078873 -0.7620253308 0.2518321861 0.0000000000 2
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3 -224.8860655820 -0.2820576947 0.0238112465 0.0000000000 3
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4 -224.8934551741 -0.0073895921 0.0173957527 0.0000000000 4
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5 -224.8945395982 -0.0010844242 0.0047924669 0.0000000000 5
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6 -224.8947335454 -0.0001939471 0.0024756300 0.0000000000 6
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7 -224.8947654362 -0.0000318908 0.0013089688 0.0000000000 7
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8 -224.8947765433 -0.0000111071 0.0004750024 0.0000000000 8
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9 -224.8947795013 -0.0000029580 0.0003287650 0.0000000000 9
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10 -224.8947798738 -0.0000003725 0.0003217093 0.5000000000 0
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11 -224.8947799172 -0.0000000433 0.0001104926 0.2500000000 1
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12 -224.8947799472 -0.0000000301 0.0000802995 0.1250000000 0
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13 -224.8947799672 -0.0000000200 0.0000557740 0.0625000000 1
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14 -224.8947799785 -0.0000000113 0.0000365616 0.0312500000 0
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15 -224.8947799841 -0.0000000055 0.0000233152 0.0156250000 1
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16 -224.8947799786 0.0000000055 0.0000351196 0.0312500000 0
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17 -224.8947799841 -0.0000000055 0.0000237352 0.0156250000 1
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18 -224.8947799865 -0.0000000024 0.0000142908 0.0078125000 0
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19 -224.8947799875 -0.0000000010 0.0000094606 0.0039062500 1
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20 -224.8947799880 -0.0000000004 0.0000055920 0.0019531250 0
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21 -224.8947799881 -0.0000000002 0.0000036960 0.0009765625 1
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22 -224.8947799882 -0.0000000001 0.0000022131 0.0004882812 0
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 2.098995 GB ] [ VIRT MEM : 7.547806 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 87.147891 s ] [ CPU TIME: 5863.154453 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 -15.6192631586
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2 -15.5412117837
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3 -11.2928807379
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4 -11.2581699009
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5 -11.2397607386
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6 -1.3391632336
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7 -1.1644102175
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8 -1.0058895819
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9 -0.8272802677
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10 -0.7981695334
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11 -0.7579745994
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12 -0.6075277602
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13 -0.6012436007
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14 -0.5971391722
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15 -0.5687705077
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16 -0.4350483711
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17 -0.3980281615
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18 -0.3197924866
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19 0.1290457106
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20 0.1703382047
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21 0.1712257409
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22 0.1817456880
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23 0.1962222786
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24 0.2176841546
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25 0.2887302789
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26 0.3148148205
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27 0.3488726835
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28 0.3512259346
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29 0.4298703715
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30 0.4489219619
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31 0.4648397774
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32 0.4850885832
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33 0.4989859357
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34 0.5264897225
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35 0.5372549269
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36 0.5659091767
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37 0.5850515961
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38 0.6046379480
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39 0.6170676742
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40 0.6563271035
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41 0.6790790786
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42 0.7076213771
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43 0.7172653441
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44 0.7256076729
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45 0.7366496033
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46 0.7620794120
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47 0.7853045144
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48 0.7955757746
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49 0.8445829669
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50 0.9055980831
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51 0.9159640788
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52 0.9255856016
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53 0.9399575694
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54 0.9689229078
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55 1.0179292416
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56 1.0228214838
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57 1.0700538584
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58 1.1489816584
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59 1.1844835440
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60 1.1912698443
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||
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61 1.1952134802
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||
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62 1.2104547108
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||
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63 1.2233616363
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||
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64 1.2465331991
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||
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65 1.3220722382
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||
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66 1.3508984083
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||
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67 1.3700725605
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||
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68 1.4260579349
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||
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69 1.4432230698
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||
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70 1.4919033237
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||
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71 1.5084894728
|
||
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72 1.5142684998
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||
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73 1.5752981786
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||
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74 1.6066547117
|
||
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75 1.6178298401
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||
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76 1.6801770634
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||
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77 1.6803153788
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||
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78 1.7232900048
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79 1.7451859306
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80 1.8116756554
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81 1.8191123666
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||
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82 1.9020219327
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||
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83 1.9037319727
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84 1.9548181776
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||
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85 2.0293986511
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||
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86 2.0724912700
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||
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87 2.1482349530
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||
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88 2.2156672120
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||
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89 2.3056851867
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||
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90 2.3705952040
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||
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91 2.3984752165
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||
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92 2.4391636745
|
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93 2.4708629779
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||
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94 2.5980857117
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95 2.6000216111
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96 2.7467856866
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97 2.7831192367
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||
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98 2.8419588209
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||
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99 2.8510565536
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100 2.8991085220
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101 2.9215974031
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102 2.9753931705
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103 3.0313122372
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104 3.0394193666
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||
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105 3.0459412379
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||
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106 3.1385224437
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||
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107 3.1569529414
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108 3.1979588787
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109 3.2001994028
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110 3.2159886114
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||
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111 3.2527026699
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||
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112 3.2666112765
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||
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113 3.2932754812
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114 3.2939988228
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115 3.3230041116
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116 3.3279881267
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117 3.3756136550
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118 3.3788979268
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119 3.3805460770
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120 3.4071250386
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121 3.4115871858
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122 3.4600025907
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123 3.4669017914
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124 3.4812256388
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125 3.5314813105
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126 3.5787403756
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127 3.6001703351
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128 3.6140581545
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129 3.6778195774
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130 3.7149621123
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131 3.7178486031
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132 3.7580872070
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133 3.7664596282
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134 3.7743154839
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135 3.8437559970
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136 3.8834821179
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137 3.9252679246
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138 3.9362259135
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139 3.9525987225
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140 3.9682094659
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141 4.0116147750
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142 4.0461136884
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143 4.0902461209
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144 4.1065403854
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145 4.1518354121
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146 4.1557635110
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147 4.1713121932
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148 4.2330692966
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149 4.2469331807
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150 4.2709197373
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151 4.3466018507
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152 4.3878786315
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153 4.4027596967
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154 4.4422757360
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155 4.4876905315
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156 4.5660257935
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157 4.5661845808
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158 4.6287329487
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159 4.6843999003
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160 4.7488814272
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161 4.7520489445
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162 4.8262596953
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163 4.8464245943
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164 4.8489702521
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165 4.9248037398
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166 5.0517060720
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167 5.0530603530
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168 5.0623208704
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169 5.1097327366
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170 5.1579415444
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171 5.1815922296
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172 5.2126589255
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173 5.2722724526
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174 5.2910587799
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175 5.3422855074
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176 5.3747293622
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177 5.3963471459
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178 5.4209260194
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179 5.4509654763
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180 5.4605852350
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181 5.5072943374
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182 5.5205603397
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183 5.5767888935
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184 5.6738547296
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185 5.7084926417
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186 5.7622060309
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187 5.8452966803
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188 5.8652745133
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189 5.9779100549
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||
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190 6.0282355366
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191 6.0567123352
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192 6.1606083462
|
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|
193 6.2344039493
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194 6.3564408310
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195 6.4006852771
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196 6.5344663734
|
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197 6.5890586897
|
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198 6.6249200231
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199 6.7825558941
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200 7.2990994636
|
||
|
|
201 7.3720700821
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||
|
|
202 9.8876059504
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||
|
|
203 11.9762357048
|
||
|
|
204 13.0347437787
|
||
|
|
205 14.1376322090
|
||
|
|
206 14.5315949918
|
||
|
|
======== ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.099510 GB ] [ VIRT MEM : 7.550739 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 87.164451 s ] [ CPU TIME: 5864.341563 s ] <<<<< ..
|
||
|
|
|
||
|
|
* SCF energy -224.8947799881863
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.099564 GB ] [ VIRT MEM : 7.550739 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 87.505270 s ] [ CPU TIME: 5885.408557 s ] <<<<< ..
|
||
|
|
|
||
|
|
Wall time: 0:01:30
|
||
|
|
|