382 lines
14 KiB
Plaintext
382 lines
14 KiB
Plaintext
Date: 23/01/2021 11:34:18
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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://172.28.1.58:41279
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.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001120 s ] [ CPU TIME: 0.057225 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.003143 s ] [ CPU TIME: 0.058021 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.004867 s ] [ CPU TIME: 0.058759 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.007693 s ] [ CPU TIME: 0.059659 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.008161 s ] [ CPU TIME: 0.059995 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019173 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045294 s ] [ CPU TIME: 1.374627 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019466 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.055891 s ] [ CPU TIME: 1.934230 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.060871 s ] [ CPU TIME: 2.197868 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019527 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.120617 s ] [ CPU TIME: 5.702962 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.125652 s ] [ CPU TIME: 5.993236 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.128557 s ] [ CPU TIME: 6.163959 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.132021 s ] [ CPU TIME: 6.367276 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.143888 s ] [ CPU TIME: 7.065113 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.162986 s ] [ CPU TIME: 8.187826 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 : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.169561 s ] [ CPU TIME: 8.582759 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020000 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.189328 s ] [ CPU TIME: 9.785235 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.190798 s ] [ CPU TIME: 9.875417 s ] <<<<< ..
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* mo_num 128
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025726 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.260803 s ] [ CPU TIME: 14.210764 s ] <<<<< ..
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.. >>>>> [ IO READ: level_shift ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025726 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.261431 s ] [ CPU TIME: 14.251884 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025726 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.262055 s ] [ CPU TIME: 14.292061 s ] <<<<< ..
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.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025726 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.264682 s ] [ CPU TIME: 14.460189 s ] <<<<< ..
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AO map initialized : 43398586
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026440 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.267321 s ] [ CPU TIME: 14.630917 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.026440 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.268114 s ] [ CPU TIME: 14.682248 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 : 254.538990020752 MB
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Number of AO integrals : 22021383
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cpu time : 418.965961000000 s
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wall time : 7.20033693313599 s ( x 58.1869938713446 )
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.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.302547 GB ] [ VIRT MEM : 5.527912 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.614664 s ] [ CPU TIME: 443.812889 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.306049 GB ] [ VIRT MEM : 5.655460 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.624122 s ] [ CPU TIME: 444.454515 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.306049 GB ] [ VIRT MEM : 5.655460 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.624499 s ] [ CPU TIME: 444.481332 s ] <<<<< ..
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* mo_label no_label
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.311668 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.775988 s ] [ CPU TIME: 453.994910 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.311668 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.776264 s ] [ CPU TIME: 454.016215 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857178004062
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.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.317219 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.901145 s ] [ CPU TIME: 462.858879 s ] <<<<< ..
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.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.317257 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.912971 s ] [ CPU TIME: 463.695448 s ] <<<<< ..
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.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.317291 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.914885 s ] [ CPU TIME: 463.831622 s ] <<<<< ..
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.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.317291 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.915511 s ] [ CPU TIME: 463.876197 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
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.. >>>>> [ RES MEM : 0.317291 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.916100 s ] [ CPU TIME: 463.917586 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.317291 GB ] [ VIRT MEM : 5.659786 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.916457 s ] [ CPU TIME: 463.943165 s ] <<<<< ..
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Energy of the guess = -141.045644088832
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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 -151.5957656878 -10.5501215989 0.7919152342 0.0000000000 1
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2 -153.3894816703 -1.7937159825 0.2329173476 0.0000000000 2
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3 -153.6511915802 -0.2617099099 0.0418612980 0.0000000000 3
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4 -153.6607444024 -0.0095528222 0.0074883411 0.0000000000 4
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5 -153.6610793305 -0.0003349281 0.0012526844 0.0000000000 5
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6 -153.6610979676 -0.0000186371 0.0006975331 0.0000000000 6
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7 -153.6610994559 -0.0000014883 0.0005568780 0.0000000000 7
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8 -153.6610997931 -0.0000003372 0.0005047753 0.0000000000 8
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9 -153.6611006411 -0.0000008480 0.0005809427 0.5000000000 0
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10 -153.6611008270 -0.0000001859 0.0001931035 0.2500000000 1
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11 -153.6611009112 -0.0000000842 0.0001177884 0.1250000000 0
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12 -153.6611009453 -0.0000000340 0.0000637454 0.0625000000 1
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13 -153.6611009559 -0.0000000107 0.0000310057 0.0312500000 0
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14 -153.6611009586 -0.0000000027 0.0000142219 0.0156250000 1
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15 -153.6611009592 -0.0000000006 0.0000063450 0.0078125000 0
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16 -153.6611009593 -0.0000000001 0.0000028043 0.0039062500 1
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17 -153.6611009594 -0.0000000000 0.0000000486 0.0019531250 2
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==== ================ ================ ================ ================
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.. >>>>> [ RES MEM : 0.321911 GB ] [ VIRT MEM : 5.661972 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.043565 s ] [ CPU TIME: 806.003966 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 -11.2517616048
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2 -11.2512958113
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3 -11.2501811548
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4 -11.2497082742
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5 -1.1623566938
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6 -0.9150123946
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7 -0.8301973482
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8 -0.7046222151
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9 -0.6988404596
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10 -0.5556858373
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11 -0.5397681188
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12 -0.4751760979
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13 -0.4604956018
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14 -0.2753650587
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15 0.0379595604
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16 0.0428217525
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17 0.0443904314
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18 0.0578117685
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19 0.0635097145
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20 0.1196945509
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21 0.1238139243
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22 0.1299890880
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23 0.1348498304
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24 0.1440917156
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25 0.1462946436
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26 0.1522540367
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27 0.1602167901
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28 0.1672457066
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29 0.1695921361
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30 0.1731781326
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31 0.1785063173
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32 0.1919782678
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33 0.2499100085
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34 0.2661103865
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35 0.2750458107
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36 0.2966711854
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37 0.3223452772
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38 0.3339967472
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39 0.3598246014
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40 0.3681739219
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41 0.3895890328
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42 0.4135661404
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43 0.4229582487
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44 0.4309467099
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45 0.4324733916
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46 0.4530584153
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47 0.4629596241
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48 0.4750365764
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49 0.4898170746
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50 0.5210638705
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51 0.5296294719
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52 0.5326844374
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53 0.5780456236
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54 0.5782143483
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55 0.6087038681
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56 0.6177294694
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57 0.6339912427
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58 0.6378301536
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59 0.6391481597
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60 0.6454235130
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61 0.6953197097
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62 0.6978210455
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63 0.7038611930
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64 0.7090081492
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65 0.7299397531
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66 0.7661248535
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67 0.7746602548
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68 0.8374031701
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69 0.8376641676
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70 0.8473995627
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71 0.8489906011
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72 0.8799523550
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73 0.9105774387
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74 0.9700767813
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75 1.0028334750
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76 1.0507804735
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77 1.0665636456
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78 1.0754822598
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79 1.1179175443
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80 1.1562710934
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81 1.1635317789
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82 1.1875327880
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83 1.2874686711
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84 1.2974161565
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85 1.3616933648
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86 1.3849797061
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87 1.4436233101
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88 1.4966299963
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89 1.5099642542
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90 1.5179360843
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91 1.5888739473
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92 1.6087075311
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93 1.6270994626
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94 1.6615059300
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95 1.6776883169
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96 1.7182314176
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97 1.7436995780
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98 1.7692980612
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99 1.7935722358
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100 1.8347736098
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101 1.8470979535
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102 1.8630038028
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103 1.9225051076
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104 1.9313617674
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105 1.9657546851
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106 2.0421430404
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107 2.1193660718
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108 2.1427206072
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109 2.1871176759
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110 2.2072209428
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111 2.2539551419
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112 2.2673526669
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113 2.2776301813
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114 2.3483219199
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115 2.3837054181
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116 2.4897014055
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117 2.6388033137
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118 2.7124380694
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119 2.7290349249
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120 2.7407340151
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121 2.7596361739
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122 2.7736921537
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123 2.8975440757
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124 3.0151793374
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125 3.4607506928
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126 3.5995705152
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127 3.6574480376
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128 4.4414139535
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======== ================
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.. >>>>> [ RES MEM : 0.322250 GB ] [ VIRT MEM : 5.800694 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.050048 s ] [ CPU TIME: 806.450533 s ] <<<<< ..
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* SCF energy -153.6611009593803
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.. >>>>> [ RES MEM : 0.322353 GB ] [ VIRT MEM : 5.800694 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.231347 s ] [ CPU TIME: 818.071552 s ] <<<<< ..
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Wall time: 0:00:15
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