529 lines
18 KiB
Plaintext
529 lines
18 KiB
Plaintext
Date: 09/02/2021 08:42:07
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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 : CBD_D2h
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Task server running : tcp://172.28.0.188:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001310 s ] [ CPU TIME: 0.062667 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.057426 s ] [ CPU TIME: 0.063611 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.060975 s ] [ CPU TIME: 0.064322 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.070597 s ] [ CPU TIME: 0.065360 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.071070 s ] [ CPU TIME: 0.065685 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.090553 s ] [ CPU TIME: 0.133934 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019547 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.097633 s ] [ CPU TIME: 0.485181 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.106105 s ] [ CPU TIME: 0.933559 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.121053 s ] [ CPU TIME: 1.883471 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019943 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.125719 s ] [ CPU TIME: 2.179768 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019943 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.141980 s ] [ CPU TIME: 3.251049 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019981 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.144508 s ] [ CPU TIME: 3.418276 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019985 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.147071 s ] [ CPU TIME: 3.587801 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019985 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.163401 s ] [ CPU TIME: 4.663263 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 -0.782486 -0.672080 0.000000
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C 6.000000 0.782486 -0.672080 0.000000
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C 6.000000 -0.782486 0.672080 0.000000
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C 6.000000 0.782486 0.672080 0.000000
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H 1.000000 -1.542278 -1.434041 0.000000
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H 1.000000 1.542278 -1.434041 0.000000
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H 1.000000 -1.542278 1.434041 0.000000
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H 1.000000 1.542278 1.434041 0.000000
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019985 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.175476 s ] [ CPU TIME: 5.470155 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021477 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.206360 s ] [ CPU TIME: 7.526984 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022980 GB ] [ VIRT MEM : 4.952248 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.208975 s ] [ CPU TIME: 7.701795 s ] <<<<< ..
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* mo_num 276
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038021 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.341976 s ] [ CPU TIME: 16.463020 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038021 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.342590 s ] [ CPU TIME: 16.503428 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038021 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.343164 s ] [ CPU TIME: 16.540524 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.038021 GB ] [ VIRT MEM : 5.066257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.378696 s ] [ CPU TIME: 18.845171 s ] <<<<< ..
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AO map initialized : 1318950480
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.052563 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.400906 s ] [ CPU TIME: 20.300112 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.052563 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.401639 s ] [ CPU TIME: 20.348584 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 : 7839.16673469543 MB
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Number of AO integrals : 649659961
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cpu time : 7986.55173100000 s
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wall time : 127.357456922531 s ( x 62.7097299521146 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 6.786297 GB ] [ VIRT MEM : 13.399563 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 130.294162 s ] [ CPU TIME: 8188.766525 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 6.792641 GB ] [ VIRT MEM : 13.416553 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 130.315334 s ] [ CPU TIME: 8190.286247 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.792641 GB ] [ VIRT MEM : 13.416553 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 130.315715 s ] [ CPU TIME: 8190.314356 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 6.798954 GB ] [ VIRT MEM : 13.418446 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 131.109813 s ] [ CPU TIME: 8221.750661 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.798954 GB ] [ VIRT MEM : 13.418446 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 131.110082 s ] [ CPU TIME: 8221.771208 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857163661575
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 6.803246 GB ] [ VIRT MEM : 13.422356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.653248 s ] [ CPU TIME: 8404.417469 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 6.804268 GB ] [ VIRT MEM : 13.422356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.663864 s ] [ CPU TIME: 8405.179871 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 6.805489 GB ] [ VIRT MEM : 13.422356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.671616 s ] [ CPU TIME: 8405.736475 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 6.805489 GB ] [ VIRT MEM : 13.422356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.672253 s ] [ CPU TIME: 8405.782238 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 6.805489 GB ] [ VIRT MEM : 13.422356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.672845 s ] [ CPU TIME: 8405.824838 s ] <<<<< ..
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.. >>>>> [ RES MEM : 6.805489 GB ] [ VIRT MEM : 13.445801 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 133.673175 s ] [ CPU TIME: 8405.847859 s ] <<<<< ..
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Energy of the guess = -138.866033271823
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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 -152.6338702645 -13.7678369927 0.5073337574 0.0000000000 1
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2 -153.5182735708 -0.8844033063 0.1676351297 0.0000000000 2
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3 -153.6925054672 -0.1742318964 0.0212044420 0.0000000000 3
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4 -153.6967681208 -0.0042626536 0.0041991025 0.0000000000 4
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5 -153.6969132985 -0.0001451777 0.0007856216 0.0000000000 5
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6 -153.6969166457 -0.0000033472 0.0002052626 0.0000000000 6
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7 -153.6969168561 -0.0000002105 0.0001450654 0.0000000000 7
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8 -153.6969169079 -0.0000000518 0.0001136963 0.0000000000 8
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9 -153.6969169096 -0.0000000016 0.0001122246 0.0000000000 9
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10 -153.6969169128 -0.0000000032 0.0001047885 0.0000000000 10
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11 -153.6969169778 -0.0000000650 0.0000388251 0.0000000000 0
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12 -153.6969169864 -0.0000000085 0.0000223048 0.0000000000 1
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13 -153.6969169881 -0.0000000018 0.0000094731 0.0000000000 0
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14 -153.6969169886 -0.0000000004 0.0000054988 0.0000000000 1
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15 -153.6969169887 -0.0000000001 0.0000025280 0.0000000000 0
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16 -153.6969169887 -0.0000000000 0.0000013761 0.0000000000 1
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 6.828125 GB ] [ VIRT MEM : 13.449711 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 187.967886 s ] [ CPU TIME: 11883.813369 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 -11.2460109320
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2 -11.2455333228
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3 -11.2443899430
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4 -11.2439083127
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5 -1.1590198993
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6 -0.9129405579
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7 -0.8289431343
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8 -0.7039360821
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9 -0.6981604857
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10 -0.5556935537
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11 -0.5394438678
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12 -0.4756103243
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13 -0.4603117856
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14 -0.2756273917
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15 0.0310394387
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16 0.0356345206
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17 0.0370091339
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18 0.0482620304
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19 0.0615647772
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20 0.0975066395
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21 0.1011952371
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22 0.1085496192
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23 0.1132010892
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24 0.1179449084
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25 0.1183195302
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26 0.1298475591
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27 0.1312849655
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28 0.1374001348
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29 0.1390505819
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30 0.1417884720
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31 0.1421717857
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32 0.1642899970
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33 0.2098584021
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34 0.2197976446
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35 0.2447383651
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36 0.2536110898
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37 0.2658878520
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38 0.2741690332
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39 0.2790669119
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40 0.2827884421
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41 0.3000609983
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42 0.3079732161
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43 0.3310684869
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44 0.3315719510
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45 0.3406205985
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46 0.3425203673
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47 0.3431692928
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48 0.3562771105
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49 0.3699915760
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50 0.3952067673
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51 0.3981612298
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52 0.4047569310
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53 0.4082351011
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54 0.4209828656
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55 0.4212876431
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56 0.4432887733
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57 0.4528231879
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58 0.4745170045
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59 0.4884107851
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60 0.4896250003
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61 0.4904208495
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62 0.4970702852
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63 0.5047387627
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64 0.5134734743
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65 0.5165800553
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66 0.5406595399
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67 0.5421223596
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68 0.5534153051
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69 0.5694914070
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70 0.5732116685
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71 0.5835852477
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72 0.6055475250
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73 0.6060131505
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74 0.6504990648
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75 0.6534071533
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76 0.7011380377
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77 0.7243284794
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78 0.7291671880
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79 0.7369818089
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80 0.7450654866
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81 0.7555071044
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82 0.7620449523
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83 0.7806121372
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84 0.8099064861
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85 0.8476308838
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86 0.8683921219
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87 0.8972626158
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88 0.9205823448
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89 0.9265448390
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90 0.9309681209
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91 0.9331782320
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92 0.9418986176
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93 0.9424717992
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94 0.9458515026
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95 0.9512934276
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96 0.9881820442
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97 1.0011434467
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98 1.0251071103
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99 1.0366570861
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100 1.0389121730
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101 1.0453307516
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102 1.0593573021
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103 1.0601943723
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104 1.0607848955
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105 1.1124267855
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106 1.1144281316
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107 1.1180682020
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108 1.1184187766
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109 1.1381679761
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110 1.1468668432
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111 1.1747418281
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112 1.1790935460
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113 1.1931089218
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114 1.1942259409
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115 1.2359553629
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116 1.2447571903
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117 1.2593213973
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118 1.2596322792
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119 1.2621279970
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120 1.2769118354
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121 1.2890490697
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122 1.3421481879
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123 1.3629320248
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124 1.3845305705
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125 1.4153075849
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126 1.4185455568
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127 1.4268516445
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128 1.4473291026
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129 1.4699297575
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130 1.4897973475
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131 1.5317677987
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132 1.5447059961
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133 1.5590195257
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134 1.5807462045
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135 1.6289916219
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136 1.6379553047
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137 1.6827293087
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138 1.7038335398
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139 1.7140416592
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140 1.7359023502
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141 1.7457061458
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142 1.7960631189
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143 1.8097705380
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144 1.8180478982
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145 1.8188567700
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146 1.8511140735
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147 1.8519902397
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148 1.8843203384
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149 1.9186546643
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150 1.9216836106
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151 1.9549694209
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152 1.9799621275
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153 1.9805139910
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154 1.9927706425
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155 1.9978847882
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156 2.0598767458
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157 2.0677756850
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158 2.0786578608
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159 2.0963804117
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160 2.1076556179
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161 2.1624529692
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162 2.1928299053
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163 2.2320507553
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164 2.2491921616
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165 2.2782759321
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166 2.3410888515
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167 2.3631013869
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168 2.3791110960
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169 2.3952648558
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170 2.4189625920
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171 2.4600755694
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172 2.6384568112
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173 2.7496249602
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174 2.7720700068
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175 2.8184951077
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176 2.9760928669
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177 2.9910136717
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178 3.0060457589
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179 3.0993361145
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180 3.1275243744
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181 3.1522823211
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182 3.2007349932
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183 3.2104732846
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184 3.2123500605
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185 3.2276108651
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186 3.2711709868
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187 3.3077633137
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188 3.3232025720
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189 3.3360309422
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190 3.3586977642
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191 3.4507289875
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192 3.4764927669
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193 3.5157198171
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194 3.5203965510
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195 3.5303947132
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196 3.5397929634
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197 3.5535479990
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198 3.5792081174
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199 3.5863553023
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200 3.6150592590
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201 3.6406707075
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202 3.6524217865
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203 3.7006354241
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204 3.7426731222
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205 3.7820371885
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206 3.7903732217
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207 3.7969271084
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208 3.7980029218
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209 3.8534560570
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210 3.8898779176
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211 3.8948314339
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212 3.9176230778
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213 3.9240701055
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214 3.9518327168
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215 3.9950609397
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216 4.0524747994
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217 4.0679638727
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218 4.0756713719
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219 4.0827420719
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220 4.0933583860
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221 4.1231116728
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222 4.1822109189
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223 4.1906681516
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224 4.1997146383
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225 4.2072941366
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226 4.2079922410
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227 4.2929512461
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228 4.3157371246
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229 4.3402333663
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230 4.3695731828
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231 4.3792035313
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232 4.4659196252
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233 4.5044388278
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234 4.5678851558
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235 4.5820862214
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236 4.6273252563
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237 4.6281362504
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238 4.6376967129
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239 4.6417017265
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240 4.6829690940
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241 4.8121610958
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242 4.8420437720
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243 4.9099703368
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244 4.9112727276
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245 5.0220797174
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246 5.0292522025
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247 5.0571537846
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248 5.0749486296
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249 5.0829800757
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250 5.1353131902
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251 5.1445718831
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252 5.2033484079
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253 5.2596322988
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254 5.3927679543
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255 5.4932528858
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256 5.4994674255
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257 5.5325781128
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258 5.6923153119
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259 5.7065785650
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260 5.7455578568
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261 5.7659823024
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262 5.8383926447
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263 6.0453529817
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264 6.1020299082
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265 6.1169000682
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266 6.1943949038
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267 6.4011176427
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268 6.4018046272
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269 6.7713322670
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270 6.9557394221
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271 6.9843777970
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272 7.7069756185
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273 14.8032558117
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274 17.0745460871
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275 17.5399868772
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276 17.5742529832
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======== ================
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.. >>>>> [ RES MEM : 6.828846 GB ] [ VIRT MEM : 13.449711 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 187.990263 s ] [ CPU TIME: 11885.398520 s ] <<<<< ..
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* SCF energy -153.6969169886973
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.. >>>>> [ RES MEM : 6.828861 GB ] [ VIRT MEM : 13.449711 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 188.600860 s ] [ CPU TIME: 11914.590005 s ] <<<<< ..
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Wall time: 0:03:13
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